Starting phenix.real_space_refine on Wed Feb 14 02:38:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/02_2024/6rvw_4444.pdb" } resolution = 3.7 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- 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= 0.003 sd= 0.024 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: 5 Type Number sf(0) Gaussians Au 120 10.57 5 S 264 5.16 5 C 69432 2.51 5 N 18216 2.21 5 O 22176 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 110208 Number of models: 1 Model: "" Number of chains: 384 Chain: "AA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ED" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ID" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "II" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ME" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ND" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "II" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "ME" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "MF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "ND" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 139 SG CYSAA 35 151.578 219.889 127.090 1.00 82.62 S ATOM 58936 SG CYSMJ 35 149.403 220.137 131.244 1.00 80.61 S ATOM 556 SG CYSAB 35 170.744 211.500 132.532 1.00 76.09 S ATOM 58519 SG CYSMI 35 168.735 212.121 136.749 1.00 73.12 S ATOM 973 SG CYSAC 35 188.269 200.424 126.142 1.00 76.40 S ATOM 38086 SG CYSID 35 190.235 198.546 130.260 1.00 73.15 S ATOM 1390 SG CYSAD 35 198.531 190.221 110.060 1.00 73.21 S ATOM 37669 SG CYSIC 35 200.371 188.369 114.098 1.00 77.03 S ATOM 1807 SG CYSAE 35 198.167 184.080 89.116 1.00 64.66 S ATOM 48928 SG CYSKH 35 200.984 180.280 88.846 1.00 68.84 S ATOM 2224 SG CYSAF 35 187.812 184.356 70.327 1.00 68.37 S ATOM 48511 SG CYSKG 35 190.735 180.809 70.003 1.00 63.63 S ATOM 2641 SG CYSAG 35 170.114 190.774 59.378 1.00 70.31 S ATOM 89377 SG CYSTF 35 169.681 187.857 55.792 1.00 66.61 S ATOM 3058 SG CYSAH 35 151.132 200.834 59.882 1.00 79.60 S ATOM 88960 SG CYSTE 35 150.982 198.178 55.953 1.00 71.33 S ATOM 3475 SG CYSAI 35 136.651 211.882 71.607 1.00 78.48 S ATOM 41839 SG CYSJB 35 132.535 211.502 69.322 1.00 79.49 S ATOM 3892 SG CYSAJ 35 131.220 220.156 90.663 1.00 80.60 S ATOM 41422 SG CYSJA 35 127.069 219.898 88.538 1.00 88.97 S ATOM 4726 SG CYSBA 35 88.458 219.914 113.051 1.00 82.17 S ATOM 45175 SG CYSJJ 35 90.701 220.110 108.874 1.00 81.34 S ATOM 5143 SG CYSBB 35 69.299 211.489 107.643 1.00 74.49 S ATOM 44758 SG CYSJI 35 71.407 212.017 103.410 1.00 73.50 S ATOM 5560 SG CYSBC 35 51.740 200.277 114.111 1.00 76.65 S ATOM 19738 SG CYSED 35 49.971 198.506 109.978 1.00 73.47 S ATOM 5977 SG CYSBD 35 41.718 190.130 130.053 1.00 73.41 S ATOM 19321 SG CYSEC 35 39.720 188.237 126.122 1.00 77.59 S ATOM 6394 SG CYSBE 35 41.954 183.982 150.915 1.00 65.69 S ATOM 12232 SG CYSCH 35 39.268 180.305 151.229 1.00 67.79 S ATOM 6811 SG CYSBF 35 52.303 184.413 169.782 1.00 68.06 S ATOM 11815 SG CYSCG 35 49.397 180.741 170.165 1.00 63.14 S ATOM 7228 SG CYSBG 35 69.939 190.846 180.813 1.00 69.90 S ATOM 52681 SG CYSLF 35 70.341 187.811 184.394 1.00 66.39 S ATOM 7645 SG CYSBH 35 88.995 200.897 180.288 1.00 77.87 S ATOM 52264 SG CYSLE 35 89.163 198.242 184.195 1.00 70.79 S ATOM 8062 SG CYSBI 35 103.441 211.906 168.534 1.00 77.46 S ATOM 55600 SG CYSMB 35 107.646 211.452 170.782 1.00 79.13 S ATOM 8479 SG CYSBJ 35 108.902 220.152 149.501 1.00 81.74 S ATOM 55183 SG CYSMA 35 112.996 219.748 151.678 1.00 88.77 S ATOM 9313 SG CYSCA 35 20.233 112.938 151.728 1.00 90.17 S ATOM 77284 SG CYSQJ 35 19.970 108.918 149.537 1.00 81.87 S ATOM 9730 SG CYSCB 35 28.648 107.601 170.923 1.00 79.02 S ATOM 76867 SG CYSQI 35 28.160 103.426 168.582 1.00 78.47 S ATOM 10147 SG CYSCC 35 39.801 114.035 188.415 1.00 79.45 S ATOM A01S0 SG CYSWD 35 41.575 110.192 190.261 1.00 73.22 S ATOM 10564 SG CYSCD 35 49.916 130.085 198.540 1.00 83.86 S ATOM A01GF SG CYSWC 35 51.931 126.170 200.284 1.00 73.66 S ATOM 10981 SG CYSCE 35 56.022 150.919 198.164 1.00 69.89 S ATOM 53515 SG CYSLH 35 59.763 151.132 200.929 1.00 78.68 S ATOM 11398 SG CYSCF 35 55.762 169.681 187.708 1.00 66.10 S ATOM 53098 SG CYSLG 35 59.292 170.169 190.664 1.00 74.07 S ATOM 12649 SG CYSCI 35 28.202 168.687 136.771 1.00 73.36 S ATOM 18904 SG CYSEB 35 28.635 170.787 132.538 1.00 76.82 S ATOM 13066 SG CYSCJ 35 19.968 149.412 131.294 1.00 80.07 S ATOM 18487 SG CYSEA 35 20.150 151.775 127.083 1.00 82.16 S ATOM 13900 SG CYSDA 35 127.164 88.451 20.215 1.00 82.76 S ATOM 95632 SG CYSUJ 35 131.250 90.701 19.813 1.00 82.16 S ATOM 14317 SG CYSDB 35 132.480 69.356 28.660 1.00 72.49 S ATOM 95215 SG CYSUI 35 136.704 71.382 27.942 1.00 75.85 S ATOM 14734 SG CYSDC 35 126.219 51.746 39.841 1.00 72.07 S ATOM 24325 SG CYSFD 35 130.066 49.920 41.620 1.00 82.59 S ATOM 15151 SG CYSDD 35 110.140 41.531 49.929 1.00 75.06 S ATOM 23908 SG CYSFC 35 114.028 39.832 51.770 1.00 78.13 S ATOM 15568 SG CYSDE 35 89.189 41.798 55.929 1.00 72.63 S ATOM 62689 SG CYSNH 35 88.974 39.082 59.692 1.00 79.60 S ATOM 15985 SG CYSDF 35 70.424 52.270 55.743 1.00 68.35 S ATOM 62272 SG CYSNG 35 70.006 49.364 59.326 1.00 70.99 S ATOM 16402 SG CYSDG 35 59.284 69.876 49.344 1.00 72.75 S ATOM 29746 SG CYSGF 35 55.788 70.365 52.346 1.00 66.06 S ATOM 16819 SG CYSDH 35 59.643 88.927 39.100 1.00 77.95 S ATOM 29329 SG CYSGE 35 55.998 89.079 41.898 1.00 69.64 S ATOM 17236 SG CYSDI 35 71.430 103.458 28.048 1.00 75.29 S ATOM 96883 SG CYSVB 35 69.333 107.625 28.660 1.00 71.90 S ATOM 17653 SG CYSDJ 35 90.641 108.838 19.995 1.00 82.30 S ATOM 96466 SG CYSVA 35 88.368 112.992 20.241 1.00 81.78 S ATOM 20155 SG CYSEE 35 56.032 198.243 89.212 1.00 64.05 S ATOM 44341 SG CYSJH 35 59.744 200.986 88.924 1.00 67.65 S ATOM 20572 SG CYSEF 35 55.665 188.028 70.238 1.00 69.15 S ATOM 43924 SG CYSJG 35 59.364 190.743 70.021 1.00 62.03 S ATOM 20989 SG CYSEG 35 49.311 170.201 59.383 1.00 71.12 S ATOM 98551 SG CYSVF 35 52.277 169.753 55.819 1.00 68.28 S ATOM 21406 SG CYSEH 35 39.285 151.134 59.786 1.00 78.64 S ATOM 98134 SG CYSVE 35 41.848 151.008 56.000 1.00 72.57 S ATOM 21823 SG CYSEI 35 27.955 136.637 71.504 1.00 78.98 S ATOM 28078 SG CYSGB 35 28.618 132.521 69.398 1.00 79.13 S ATOM 22240 SG CYSEJ 35 19.830 131.243 90.665 1.00 80.29 S ATOM 27661 SG CYSGA 35 20.136 127.096 88.322 1.00 88.14 S ATOM 23074 SG CYSFA 35 112.999 20.209 88.395 1.00 88.97 S ATOM 63523 SG CYSNJ 35 108.862 19.830 90.606 1.00 80.55 S ATOM 23491 SG CYSFB 35 107.663 28.660 69.309 1.00 78.69 S ATOM 63106 SG CYSNI 35 103.503 27.997 71.524 1.00 78.40 S ATOM 24742 SG CYSFE 35 151.085 55.876 41.778 1.00 68.90 S ATOM 94798 SG CYSUH 35 151.187 59.713 39.031 1.00 78.56 S ATOM 25159 SG CYSFF 35 169.731 55.806 52.362 1.00 65.94 S ATOM 94381 SG CYSUG 35 170.211 59.312 49.331 1.00 73.17 S ATOM 25576 SG CYSFG 35 180.770 49.446 69.919 1.00 62.80 S ATOM 34333 SG CYSHF 35 184.413 52.299 70.262 1.00 68.92 S ATOM 25993 SG CYSFH 35 180.359 39.200 88.878 1.00 68.04 S ATOM 33916 SG CYSHE 35 184.248 41.741 89.051 1.00 64.17 S ATOM 26410 SG CYSFI 35 168.662 28.107 103.433 1.00 73.10 S ATOM 64774 SG CYSOB 35 170.815 28.637 107.620 1.00 73.10 S ATOM 26827 SG CYSFJ 35 149.421 19.892 108.852 1.00 80.06 S ATOM 64357 SG CYSOA 35 151.762 20.163 113.064 1.00 81.31 S ATOM 28495 SG CYSGC 35 39.847 126.071 51.915 1.00 81.09 S ATOM 97717 SG CYSVD 35 41.573 130.041 49.882 1.00 73.94 S ATOM 28912 SG CYSGD 35 49.993 110.128 41.625 1.00 83.01 S ATOM 97300 SG CYSVC 35 51.836 114.057 39.877 1.00 72.73 S ATOM 30163 SG CYSGG 35 49.462 59.385 69.922 1.00 61.98 S ATOM 61855 SG CYSNF 35 52.168 55.550 70.196 1.00 68.44 S ATOM 30580 SG CYSGH 35 39.082 59.721 88.879 1.00 68.47 S ATOM 61438 SG CYSNE 35 41.853 55.910 89.255 1.00 64.01 S ATOM 30997 SG CYSGI 35 28.116 71.454 103.477 1.00 73.61 S ATOM 73948 SG CYSQB 35 28.632 69.228 107.604 1.00 75.19 S ATOM 31414 SG CYSGJ 35 19.902 90.700 108.885 1.00 79.60 S ATOM 73531 SG CYSQA 35 20.217 88.549 113.006 1.00 81.59 S ATOM 32248 SG CYSHA 35 219.842 88.585 127.141 1.00 82.37 S ATOM 86458 SG CYSSJ 35 220.152 90.756 131.272 1.00 79.45 S ATOM 32665 SG CYSHB 35 211.486 69.406 132.531 1.00 75.43 S ATOM 86041 SG CYSSI 35 212.093 71.485 136.752 1.00 72.66 S ATOM 33082 SG CYSHC 35 200.426 51.744 126.084 1.00 78.37 S ATOM 65608 SG CYSOD 35 198.468 50.038 130.271 1.00 73.02 S ATOM 33499 SG CYSHD 35 190.224 41.560 110.029 1.00 74.22 S ATOM 65191 SG CYSOC 35 188.306 39.760 114.080 1.00 77.81 S ATOM 34750 SG CYSHG 35 190.754 70.035 59.403 1.00 70.75 S ATOM 93964 SG CYSUF 35 187.901 70.426 55.778 1.00 67.57 S ATOM 35167 SG CYSHH 35 200.957 89.026 59.820 1.00 78.02 S ATOM 93547 SG CYSUE 35 198.159 89.247 56.094 1.00 71.93 S ATOM 35584 SG CYSHI 35 211.890 103.459 71.548 1.00 78.92 S ATOM 46426 SG CYSKB 35 211.477 107.593 69.279 1.00 78.93 S ATOM 36001 SG CYSHJ 35 220.134 108.939 90.612 1.00 81.91 S ATOM 46009 SG CYSKA 35 219.773 112.996 88.433 1.00 89.25 S ATOM 36835 SG CYSIA 35 220.032 151.796 112.977 1.00 82.85 S ATOM 49762 SG CYSKJ 35 220.290 149.451 108.804 1.00 80.16 S ATOM 37252 SG CYSIB 35 211.480 170.865 107.616 1.00 75.80 S ATOM 49345 SG CYSKI 35 211.955 168.734 103.416 1.00 74.32 S ATOM 38503 SG CYSIE 35 184.102 198.239 151.014 1.00 63.22 S ATOM 58102 SG CYSMH 35 180.350 200.929 151.223 1.00 67.89 S ATOM 38920 SG CYSIF 35 184.385 187.854 169.718 1.00 68.09 S ATOM 57685 SG CYSMG 35 180.744 190.701 170.142 1.00 63.86 S ATOM 39337 SG CYSIG 35 190.809 170.137 180.881 1.00 69.44 S ATOM 80203 SG CYSRF 35 187.840 169.868 184.446 1.00 66.88 S ATOM 39754 SG CYSIH 35 200.789 151.105 180.240 1.00 77.67 S ATOM 79786 SG CYSRE 35 198.203 150.983 184.181 1.00 70.84 S ATOM 40171 SG CYSII 35 211.931 136.677 168.604 1.00 79.06 S ATOM 83122 SG CYSSB 35 211.531 132.512 170.853 1.00 78.94 S ATOM 40588 SG CYSIJ 35 220.033 131.248 149.566 1.00 81.74 S ATOM 82705 SG CYSSA 35 219.920 127.151 151.702 1.00 88.49 S ATOM 42256 SG CYSJC 35 126.044 200.279 51.898 1.00 80.45 S ATOM 88543 SG CYSTD 35 129.941 198.445 50.030 1.00 73.96 S ATOM 42673 SG CYSJD 35 110.106 190.162 41.726 1.00 82.36 S ATOM 88126 SG CYSTC 35 114.052 188.296 39.903 1.00 72.31 S ATOM 43090 SG CYSJE 35 89.084 184.011 42.050 1.00 69.56 S ATOM 99385 SG CYSVH 35 89.020 180.318 39.215 1.00 78.99 S ATOM 43507 SG CYSJF 35 70.286 184.391 52.405 1.00 66.93 S ATOM 98968 SG CYSVG 35 69.899 180.777 49.452 1.00 76.09 S ATOM 46843 SG CYSKC 35 200.312 114.047 51.800 1.00 81.65 S ATOM 93130 SG CYSUD 35 198.435 110.188 49.988 1.00 73.62 S ATOM 47260 SG CYSKD 35 190.166 130.212 41.640 1.00 83.45 S ATOM 92713 SG CYSUC 35 188.270 126.183 39.767 1.00 71.57 S ATOM 47677 SG CYSKE 35 184.079 150.973 42.003 1.00 69.23 S ATOM 90211 SG CYSTH 35 180.251 151.145 39.203 1.00 77.73 S ATOM 48094 SG CYSKF 35 184.409 169.777 52.489 1.00 66.43 S ATOM 89794 SG CYSTG 35 180.868 170.261 49.345 1.00 73.81 S ATOM 50596 SG CYSLA 35 127.176 151.797 219.855 1.00 82.56 S ATOM 81871 SG CYSRJ 35 131.198 149.351 219.849 1.00 83.47 S ATOM 51013 SG CYSLB 35 132.478 170.814 211.456 1.00 72.78 S ATOM 81454 SG CYSRI 35 136.570 168.826 212.091 1.00 76.82 S ATOM 51430 SG CYSLC 35 126.123 188.370 200.254 1.00 72.13 S ATOM 56434 SG CYSMD 35 130.083 190.218 198.488 1.00 81.88 S ATOM 51847 SG CYSLD 35 110.195 198.477 190.070 1.00 72.37 S ATOM 56017 SG CYSMC 35 114.008 200.356 188.372 1.00 78.70 S ATOM 53932 SG CYSLI 35 71.472 136.713 212.026 1.00 74.78 S ATOM A014U SG CYSWB 35 69.477 132.527 211.427 1.00 70.99 S ATOM 54349 SG CYSLJ 35 90.675 131.151 220.036 1.00 82.12 S ATOM A00T9 SG CYSWA 35 88.434 127.106 219.883 1.00 82.28 S ATOM 56851 SG CYSME 35 151.033 184.070 198.131 1.00 69.85 S ATOM 81037 SG CYSRH 35 151.166 180.357 201.021 1.00 79.90 S ATOM 57268 SG CYSMF 35 169.816 184.414 187.810 1.00 67.04 S ATOM 80620 SG CYSRG 35 170.206 180.778 190.618 1.00 73.84 S ATOM 59770 SG CYSNA 35 88.516 20.288 127.131 1.00 81.84 S ATOM 72697 SG CYSPJ 35 90.785 19.893 131.266 1.00 80.82 S ATOM 60187 SG CYSNB 35 69.346 28.640 132.491 1.00 73.39 S ATOM 72280 SG CYSPI 35 71.526 28.230 136.701 1.00 72.68 S ATOM 60604 SG CYSNC 35 51.919 39.758 126.038 1.00 76.46 S ATOM 74782 SG CYSQD 35 50.018 41.560 130.075 1.00 73.61 S ATOM 61021 SG CYSND 35 41.588 49.891 109.881 1.00 73.35 S ATOM 74365 SG CYSQC 35 39.787 51.995 113.955 1.00 78.84 S ATOM 66025 SG CYSOE 35 198.321 55.879 150.948 1.00 64.64 S ATOM 85624 SG CYSSH 35 200.949 59.808 151.202 1.00 68.34 S ATOM 66442 SG CYSOF 35 187.965 55.597 169.944 1.00 69.61 S ATOM 85207 SG CYSSG 35 190.650 59.326 170.235 1.00 64.76 S ATOM 66859 SG CYSOG 35 170.253 49.414 180.803 1.00 69.66 S ATOM A05YL SG CYSXF 35 169.780 52.295 184.400 1.00 66.91 S ATOM 67276 SG CYSOH 35 151.174 39.224 180.333 1.00 77.81 S ATOM A05N0 SG CYSXE 35 151.002 41.710 184.248 1.00 71.63 S ATOM 67693 SG CYSOI 35 136.724 28.084 168.644 1.00 78.18 S ATOM 69361 SG CYSPB 35 132.489 28.550 170.884 1.00 78.28 S ATOM 68110 SG CYSOJ 35 131.296 19.800 149.533 1.00 81.23 S ATOM 68944 SG CYSPA 35 127.136 20.126 151.729 1.00 89.20 S ATOM 69778 SG CYSPC 35 126.075 39.778 188.447 1.00 78.82 S ATOM A05BF SG CYSXD 35 130.103 41.360 190.387 1.00 73.95 S ATOM 70195 SG CYSPD 35 110.074 49.954 198.438 1.00 82.93 S ATOM A04ZU SG CYSXC 35 113.925 51.966 200.304 1.00 72.94 S ATOM 70612 SG CYSPE 35 89.117 55.928 198.342 1.00 69.08 S ATOM A032C SG CYSWH 35 89.000 59.698 201.132 1.00 78.53 S ATOM 71029 SG CYSPF 35 70.433 55.750 187.839 1.00 66.09 S ATOM A02QR SG CYSWG 35 69.910 59.326 190.708 1.00 71.85 S ATOM 71446 SG CYSPG 35 59.315 49.365 170.188 1.00 63.29 S ATOM 75616 SG CYSQF 35 55.658 52.184 169.895 1.00 68.69 S ATOM 71863 SG CYSPH 35 59.807 39.261 151.226 1.00 68.66 S ATOM 75199 SG CYSQE 35 55.889 41.713 151.145 1.00 65.77 S ATOM 76033 SG CYSQG 35 49.422 69.991 180.840 1.00 69.54 S ATOM A02F6 SG CYSWF 35 52.214 70.313 184.390 1.00 68.00 S ATOM 76450 SG CYSQH 35 39.137 88.980 180.376 1.00 78.39 S ATOM A023L SG CYSWE 35 41.912 89.240 184.075 1.00 72.17 S ATOM 78118 SG CYSRA 35 151.767 113.002 219.921 1.00 81.86 S ATOM A078X SG CYSXJ 35 149.521 108.863 220.190 1.00 82.16 S ATOM 78535 SG CYSRB 35 170.776 107.626 211.430 1.00 72.23 S ATOM A06XC SG CYSXI 35 168.656 103.515 211.920 1.00 75.84 S ATOM 78952 SG CYSRC 35 188.284 114.047 200.235 1.00 72.74 S ATOM 83956 SG CYSSD 35 190.162 110.181 198.443 1.00 83.60 S ATOM 79369 SG CYSRD 35 198.520 130.077 190.304 1.00 72.68 S ATOM 83539 SG CYSSC 35 200.325 126.102 188.313 1.00 79.63 S ATOM 84373 SG CYSSE 35 184.033 89.159 198.219 1.00 71.91 S ATOM A06LR SG CYSXH 35 180.366 88.833 201.005 1.00 78.21 S ATOM 84790 SG CYSSF 35 184.370 70.424 187.743 1.00 66.50 S ATOM A06A6 SG CYSXG 35 180.790 69.948 190.802 1.00 72.21 S ATOM 87292 SG CYSTA 35 112.932 151.852 20.378 1.00 83.06 S ATOM A0063 SG CYSVJ 35 108.841 149.366 20.183 1.00 81.89 S ATOM 87709 SG CYSTB 35 107.609 170.876 28.736 1.00 74.37 S ATOM 99802 SG CYSVI 35 103.525 168.818 28.113 1.00 77.02 S ATOM 90628 SG CYSTI 35 168.673 136.618 28.069 1.00 76.13 S ATOM 92296 SG CYSUB 35 170.713 132.517 28.691 1.00 71.33 S ATOM 91045 SG CYSTJ 35 149.337 131.162 20.032 1.00 82.79 S ATOM 91879 SG CYSUA 35 151.695 127.171 20.268 1.00 82.54 S ATOM A03DX SG CYSWI 35 103.461 71.387 212.217 1.00 76.17 S ATOM A04O9 SG CYSXB 35 107.658 69.411 211.493 1.00 72.76 S ATOM A03PI SG CYSWJ 35 108.804 90.726 220.374 1.00 83.00 S ATOM A04CO SG CYSXA 35 112.978 88.516 219.934 1.00 83.61 S Time building chain proxies: 40.61, per 1000 atoms: 0.37 Number of scatterers: 110208 At special positions: 0 Unit cell: (241.86, 241.86, 241.86, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Au 120 78.96 S 264 16.00 O 22176 8.00 N 18216 7.00 C 69432 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: 28.24 Conformation dependent library (CDL) restraints added in 13.8 seconds 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26400 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 264 sheets defined 0.0% alpha, 45.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.91 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'AA' and resid 66 through 70 Processing sheet with id=AA2, first strand: chain 'AA' and resid 34 through 36 Processing sheet with id=AA3, first strand: chain 'AB' and resid 66 through 70 Processing sheet with id=AA4, first strand: chain 'AC' and resid 66 through 70 Processing sheet with id=AA5, first strand: chain 'AD' and resid 66 through 70 Processing sheet with id=AA6, first strand: chain 'AE' and resid 66 through 70 Processing sheet with id=AA7, first strand: chain 'AF' and resid 66 through 70 Processing sheet with id=AA8, first strand: chain 'AG' and resid 66 through 70 Processing sheet with id=AA9, first strand: chain 'AH' and resid 66 through 70 Processing sheet with id=AB1, first strand: chain 'AI' and resid 66 through 70 Processing sheet with id=AB2, first strand: chain 'AJ' and resid 66 through 70 Processing sheet with id=AB3, first strand: chain 'BA' and resid 66 through 70 Processing sheet with id=AB4, first strand: chain 'BA' and resid 34 through 36 Processing sheet with id=AB5, first strand: chain 'BB' and resid 66 through 70 Processing sheet with id=AB6, first strand: chain 'BC' and resid 66 through 70 Processing sheet with id=AB7, first strand: chain 'BD' and resid 66 through 70 Processing sheet with id=AB8, first strand: chain 'BE' and resid 66 through 70 Processing sheet with id=AB9, first strand: chain 'BF' and resid 66 through 70 Processing sheet with id=AC1, first strand: chain 'BG' and resid 66 through 70 Processing sheet with id=AC2, first strand: chain 'BH' and resid 66 through 70 Processing sheet with id=AC3, first strand: chain 'BI' and resid 66 through 70 Processing sheet with id=AC4, first strand: chain 'BJ' and resid 66 through 70 Processing sheet with id=AC5, first strand: chain 'CA' and resid 66 through 70 Processing sheet with id=AC6, first strand: chain 'CA' and resid 34 through 36 Processing sheet with id=AC7, first strand: chain 'CB' and resid 66 through 70 Processing sheet with id=AC8, first strand: chain 'CC' and resid 66 through 70 Processing sheet with id=AC9, first strand: chain 'CD' and resid 66 through 70 Processing sheet with id=AD1, first strand: chain 'CE' and resid 66 through 70 Processing sheet with id=AD2, first strand: chain 'CF' and resid 66 through 70 Processing sheet with id=AD3, first strand: chain 'CG' and resid 66 through 70 Processing sheet with id=AD4, first strand: chain 'CH' and resid 66 through 70 Processing sheet with id=AD5, first strand: chain 'CI' and resid 66 through 70 Processing sheet with id=AD6, first strand: chain 'CJ' and resid 66 through 70 Processing sheet with id=AD7, first strand: chain 'DA' and resid 66 through 70 Processing sheet with id=AD8, first strand: chain 'DA' and resid 34 through 36 Processing sheet with id=AD9, first strand: chain 'DB' and resid 66 through 70 Processing sheet with id=AE1, first strand: chain 'DC' and resid 66 through 70 Processing sheet with id=AE2, first strand: chain 'DD' and resid 66 through 70 Processing sheet with id=AE3, first strand: chain 'DE' and resid 66 through 70 Processing sheet with id=AE4, first strand: chain 'DF' and resid 66 through 70 Processing sheet with id=AE5, first strand: chain 'DG' and resid 66 through 70 Processing sheet with id=AE6, first strand: chain 'DH' and resid 66 through 70 Processing sheet with id=AE7, first strand: chain 'DI' and resid 66 through 70 Processing sheet with id=AE8, first strand: chain 'DJ' and resid 66 through 70 Processing sheet with id=AE9, first strand: chain 'EA' and resid 66 through 70 Processing sheet with id=AF1, first strand: chain 'EA' and resid 34 through 36 Processing sheet with id=AF2, first strand: chain 'EB' and resid 66 through 70 Processing sheet with id=AF3, first strand: chain 'EC' and resid 66 through 70 Processing sheet with id=AF4, first strand: chain 'ED' and resid 66 through 70 Processing sheet with id=AF5, first strand: chain 'EE' and resid 66 through 70 Processing sheet with id=AF6, first strand: chain 'EF' and resid 66 through 70 Processing sheet with id=AF7, first strand: chain 'EG' and resid 66 through 70 Processing sheet with id=AF8, first strand: chain 'EH' and resid 66 through 70 Processing sheet with id=AF9, first strand: chain 'EI' and resid 66 through 70 Processing sheet with id=AG1, first strand: chain 'EJ' and resid 66 through 70 Processing sheet with id=AG2, first strand: chain 'FA' and resid 66 through 70 Processing sheet with id=AG3, first strand: chain 'FA' and resid 34 through 36 Processing sheet with id=AG4, first strand: chain 'FB' and resid 66 through 70 Processing sheet with id=AG5, first strand: chain 'FC' and resid 66 through 70 Processing sheet with id=AG6, first strand: chain 'FD' and resid 66 through 70 Processing sheet with id=AG7, first strand: chain 'FE' and resid 66 through 70 Processing sheet with id=AG8, first strand: chain 'FF' and resid 66 through 70 Processing sheet with id=AG9, first strand: chain 'FG' and resid 66 through 70 Processing sheet with id=AH1, first strand: chain 'FH' and resid 66 through 70 Processing sheet with id=AH2, first strand: chain 'FI' and resid 66 through 70 Processing sheet with id=AH3, first strand: chain 'FJ' and resid 66 through 70 Processing sheet with id=AH4, first strand: chain 'GA' and resid 66 through 70 Processing sheet with id=AH5, first strand: chain 'GA' and resid 34 through 36 Processing sheet with id=AH6, first strand: chain 'GB' and resid 66 through 70 Processing sheet with id=AH7, first strand: chain 'GC' and resid 66 through 70 Processing sheet with id=AH8, first strand: chain 'GD' and resid 66 through 70 Processing sheet with id=AH9, first strand: chain 'GE' and resid 66 through 70 Processing sheet with id=AI1, first strand: chain 'GF' and resid 66 through 70 Processing sheet with id=AI2, first strand: chain 'GG' and resid 66 through 70 Processing sheet with id=AI3, first strand: chain 'GH' and resid 66 through 70 Processing sheet with id=AI4, first strand: chain 'GI' and resid 66 through 70 Processing sheet with id=AI5, first strand: chain 'GJ' and resid 66 through 70 Processing sheet with id=AI6, first strand: chain 'HA' and resid 66 through 70 Processing sheet with id=AI7, first strand: chain 'HA' and resid 34 through 36 Processing sheet with id=AI8, first strand: chain 'HB' and resid 66 through 70 Processing sheet with id=AI9, first strand: chain 'HC' and resid 66 through 70 Processing sheet with id=AJ1, first strand: chain 'HD' and resid 66 through 70 Processing sheet with id=AJ2, first strand: chain 'HE' and resid 66 through 70 Processing sheet with id=AJ3, first strand: chain 'HF' and resid 66 through 70 Processing sheet with id=AJ4, first strand: chain 'HG' and resid 66 through 70 Processing sheet with id=AJ5, first strand: chain 'HH' and resid 66 through 70 Processing sheet with id=AJ6, first strand: chain 'HI' and resid 66 through 70 Processing sheet with id=AJ7, first strand: chain 'HJ' and resid 66 through 70 Processing sheet with id=AJ8, first strand: chain 'IA' and resid 66 through 70 Processing sheet with id=AJ9, first strand: chain 'IA' and resid 34 through 36 Processing sheet with id=AK1, first strand: chain 'IB' and resid 66 through 70 Processing sheet with id=AK2, first strand: chain 'IC' and resid 66 through 70 Processing sheet with id=AK3, first strand: chain 'ID' and resid 66 through 70 Processing sheet with id=AK4, first strand: chain 'IE' and resid 66 through 70 Processing sheet with id=AK5, first strand: chain 'IF' and resid 66 through 70 Processing sheet with id=AK6, first strand: chain 'IG' and resid 66 through 70 Processing sheet with id=AK7, first strand: chain 'IH' and resid 66 through 70 Processing sheet with id=AK8, first strand: chain 'II' and resid 66 through 70 Processing sheet with id=AK9, first strand: chain 'IJ' and resid 66 through 70 Processing sheet with id=AL1, first strand: chain 'JA' and resid 66 through 70 Processing sheet with id=AL2, first strand: chain 'JA' and resid 34 through 36 Processing sheet with id=AL3, first strand: chain 'JB' and resid 66 through 70 Processing sheet with id=AL4, first strand: chain 'JC' and resid 66 through 70 Processing sheet with id=AL5, first strand: chain 'JD' and resid 66 through 70 Processing sheet with id=AL6, first strand: chain 'JE' and resid 66 through 70 Processing sheet with id=AL7, first strand: chain 'JF' and resid 66 through 70 Processing sheet with id=AL8, first strand: chain 'JG' and resid 66 through 70 Processing sheet with id=AL9, first strand: chain 'JH' and resid 66 through 70 Processing sheet with id=AM1, first strand: chain 'JI' and resid 66 through 70 Processing sheet with id=AM2, first strand: chain 'JJ' and resid 66 through 70 Processing sheet with id=AM3, first strand: chain 'KA' and resid 66 through 70 Processing sheet with id=AM4, first strand: chain 'KA' and resid 34 through 36 Processing sheet with id=AM5, first strand: chain 'KB' and resid 66 through 70 Processing sheet with id=AM6, first strand: chain 'KC' and resid 66 through 70 Processing sheet with id=AM7, first strand: chain 'KD' and resid 66 through 70 Processing sheet with id=AM8, first strand: chain 'KE' and resid 66 through 70 Processing sheet with id=AM9, first strand: chain 'KF' and resid 66 through 70 Processing sheet with id=AN1, first strand: chain 'KG' and resid 66 through 70 Processing sheet with id=AN2, first strand: chain 'KH' and resid 66 through 70 Processing sheet with id=AN3, first strand: chain 'KI' and resid 66 through 70 Processing sheet with id=AN4, first strand: chain 'KJ' and resid 66 through 70 Processing sheet with id=AN5, first strand: chain 'LA' and resid 66 through 70 Processing sheet with id=AN6, first strand: chain 'LA' and resid 34 through 36 Processing sheet with id=AN7, first strand: chain 'LB' and resid 66 through 70 Processing sheet with id=AN8, first strand: chain 'LC' and resid 66 through 70 Processing sheet with id=AN9, first strand: chain 'LD' and resid 66 through 70 Processing sheet with id=AO1, first strand: chain 'LE' and resid 66 through 70 Processing sheet with id=AO2, first strand: chain 'LF' and resid 66 through 70 Processing sheet with id=AO3, first strand: chain 'LG' and resid 66 through 70 Processing sheet with id=AO4, first strand: chain 'LH' and resid 66 through 70 Processing sheet with id=AO5, first strand: chain 'LI' and resid 66 through 70 Processing sheet with id=AO6, first strand: chain 'LJ' and resid 66 through 70 Processing sheet with id=AO7, first strand: chain 'MA' and resid 66 through 70 Processing sheet with id=AO8, first strand: chain 'MA' and resid 34 through 36 Processing sheet with id=AO9, first strand: chain 'MB' and resid 66 through 70 Processing sheet with id=AP1, first strand: chain 'MC' and resid 66 through 70 Processing sheet with id=AP2, first strand: chain 'MD' and resid 66 through 70 Processing sheet with id=AP3, first strand: chain 'ME' and resid 66 through 70 Processing sheet with id=AP4, first strand: chain 'MF' and resid 66 through 70 Processing sheet with id=AP5, first strand: chain 'MG' and resid 66 through 70 Processing sheet with id=AP6, first strand: chain 'MH' and resid 66 through 70 Processing sheet with id=AP7, first strand: chain 'MI' and resid 66 through 70 Processing sheet with id=AP8, first strand: chain 'MJ' and resid 66 through 70 Processing sheet with id=AP9, first strand: chain 'NA' and resid 66 through 70 Processing sheet with id=AQ1, first strand: chain 'NA' and resid 34 through 36 Processing sheet with id=AQ2, first strand: chain 'NB' and resid 66 through 70 Processing sheet with id=AQ3, first strand: chain 'NC' and resid 66 through 70 Processing sheet with id=AQ4, first strand: chain 'ND' and resid 66 through 70 Processing sheet with id=AQ5, first strand: chain 'NE' and resid 66 through 70 Processing sheet with id=AQ6, first strand: chain 'NF' and resid 66 through 70 Processing sheet with id=AQ7, first strand: chain 'NG' and resid 66 through 70 Processing sheet with id=AQ8, first strand: chain 'NH' and resid 66 through 70 Processing sheet with id=AQ9, first strand: chain 'NI' and resid 66 through 70 Processing sheet with id=AR1, first strand: chain 'NJ' and resid 66 through 70 Processing sheet with id=AR2, first strand: chain 'OA' and resid 66 through 70 Processing sheet with id=AR3, first strand: chain 'OA' and resid 34 through 36 Processing sheet with id=AR4, first strand: chain 'OB' and resid 66 through 70 Processing sheet with id=AR5, first strand: chain 'OC' and resid 66 through 70 Processing sheet with id=AR6, first strand: chain 'OD' and resid 66 through 70 Processing sheet with id=AR7, first strand: chain 'OE' and resid 66 through 70 Processing sheet with id=AR8, first strand: chain 'OF' and resid 66 through 70 Processing sheet with id=AR9, first strand: chain 'OG' and resid 66 through 70 Processing sheet with id=AS1, first strand: chain 'OH' and resid 66 through 70 Processing sheet with id=AS2, first strand: chain 'OI' and resid 66 through 70 Processing sheet with id=AS3, first strand: chain 'OJ' and resid 66 through 70 Processing sheet with id=AS4, first strand: chain 'PA' and resid 66 through 70 Processing sheet with id=AS5, first strand: chain 'PA' and resid 34 through 36 Processing sheet with id=AS6, first strand: chain 'PB' and resid 66 through 70 Processing sheet with id=AS7, first strand: chain 'PC' and resid 66 through 70 Processing sheet with id=AS8, first strand: chain 'PD' and resid 66 through 70 Processing sheet with id=AS9, first strand: chain 'PE' and resid 66 through 70 Processing sheet with id=AT1, first strand: chain 'PF' and resid 66 through 70 Processing sheet with id=AT2, first strand: chain 'PG' and resid 66 through 70 Processing sheet with id=AT3, first strand: chain 'PH' and resid 66 through 70 Processing sheet with id=AT4, first strand: chain 'PI' and resid 66 through 70 Processing sheet with id=AT5, first strand: chain 'PJ' and resid 66 through 70 Processing sheet with id=AT6, first strand: chain 'QA' and resid 66 through 70 Processing sheet with id=AT7, first strand: chain 'QA' and resid 34 through 36 Processing sheet with id=AT8, first strand: chain 'QB' and resid 66 through 70 Processing sheet with id=AT9, first strand: chain 'QC' and resid 66 through 70 Processing sheet with id=AU1, first strand: chain 'QD' and resid 66 through 70 Processing sheet with id=AU2, first strand: chain 'QE' and resid 66 through 70 Processing sheet with id=AU3, first strand: chain 'QF' and resid 66 through 70 Processing sheet with id=AU4, first strand: chain 'QG' and resid 66 through 70 Processing sheet with id=AU5, first strand: chain 'QH' and resid 66 through 70 Processing sheet with id=AU6, first strand: chain 'QI' and resid 66 through 70 Processing sheet with id=AU7, first strand: chain 'QJ' and resid 66 through 70 Processing sheet with id=AU8, first strand: chain 'RA' and resid 66 through 70 Processing sheet with id=AU9, first strand: chain 'RA' and resid 34 through 36 Processing sheet with id=AV1, first strand: chain 'RB' and resid 66 through 70 Processing sheet with id=AV2, first strand: chain 'RC' and resid 66 through 70 Processing sheet with id=AV3, first strand: chain 'RD' and resid 66 through 70 Processing sheet with id=AV4, first strand: chain 'RE' and resid 66 through 70 Processing sheet with id=AV5, first strand: chain 'RF' and resid 66 through 70 Processing sheet with id=AV6, first strand: chain 'RG' and resid 66 through 70 Processing sheet with id=AV7, first strand: chain 'RH' and resid 66 through 70 Processing sheet with id=AV8, first strand: chain 'RI' and resid 66 through 70 Processing sheet with id=AV9, first strand: chain 'RJ' and resid 66 through 70 Processing sheet with id=AW1, first strand: chain 'SA' and resid 66 through 70 Processing sheet with id=AW2, first strand: chain 'SA' and resid 34 through 36 Processing sheet with id=AW3, first strand: chain 'SB' and resid 66 through 70 Processing sheet with id=AW4, first strand: chain 'SC' and resid 66 through 70 Processing sheet with id=AW5, first strand: chain 'SD' and resid 66 through 70 Processing sheet with id=AW6, first strand: chain 'SE' and resid 66 through 70 Processing sheet with id=AW7, first strand: chain 'SF' and resid 66 through 70 Processing sheet with id=AW8, first strand: chain 'SG' and resid 66 through 70 Processing sheet with id=AW9, first strand: chain 'SH' and resid 66 through 70 Processing sheet with id=AX1, first strand: chain 'SI' and resid 66 through 70 Processing sheet with id=AX2, first strand: chain 'SJ' and resid 66 through 70 Processing sheet with id=AX3, first strand: chain 'TA' and resid 66 through 70 Processing sheet with id=AX4, first strand: chain 'TA' and resid 34 through 36 Processing sheet with id=AX5, first strand: chain 'TB' and resid 66 through 70 Processing sheet with id=AX6, first strand: chain 'TC' and resid 66 through 70 Processing sheet with id=AX7, first strand: chain 'TD' and resid 66 through 70 Processing sheet with id=AX8, first strand: chain 'TE' and resid 66 through 70 Processing sheet with id=AX9, first strand: chain 'TF' and resid 66 through 70 Processing sheet with id=AY1, first strand: chain 'TG' and resid 66 through 70 Processing sheet with id=AY2, first strand: chain 'TH' and resid 66 through 70 Processing sheet with id=AY3, first strand: chain 'TI' and resid 66 through 70 Processing sheet with id=AY4, first strand: chain 'TJ' and resid 66 through 70 Processing sheet with id=AY5, first strand: chain 'UA' and resid 66 through 70 Processing sheet with id=AY6, first strand: chain 'UA' and resid 34 through 36 Processing sheet with id=AY7, first strand: chain 'UB' and resid 66 through 70 Processing sheet with id=AY8, first strand: chain 'UC' and resid 66 through 70 Processing sheet with id=AY9, first strand: chain 'UD' and resid 66 through 70 Processing sheet with id=AZ1, first strand: chain 'UE' and resid 66 through 70 Processing sheet with id=AZ2, first strand: chain 'UF' and resid 66 through 70 Processing sheet with id=AZ3, first strand: chain 'UG' and resid 66 through 70 Processing sheet with id=AZ4, first strand: chain 'UH' and resid 66 through 70 Processing sheet with id=AZ5, first strand: chain 'UI' and resid 66 through 70 Processing sheet with id=AZ6, first strand: chain 'UJ' and resid 66 through 70 Processing sheet with id=AZ7, first strand: chain 'VA' and resid 66 through 70 Processing sheet with id=AZ8, first strand: chain 'VA' and resid 34 through 36 Processing sheet with id=AZ9, first strand: chain 'VB' and resid 66 through 70 Processing sheet with id=BA1, first strand: chain 'VC' and resid 66 through 70 Processing sheet with id=BA2, first strand: chain 'VD' and resid 66 through 70 Processing sheet with id=BA3, first strand: chain 'VE' and resid 66 through 70 Processing sheet with id=BA4, first strand: chain 'VF' and resid 66 through 70 Processing sheet with id=BA5, first strand: chain 'VG' and resid 66 through 70 Processing sheet with id=BA6, first strand: chain 'VH' and resid 66 through 70 Processing sheet with id=BA7, first strand: chain 'VI' and resid 66 through 70 Processing sheet with id=BA8, first strand: chain 'VJ' and resid 66 through 70 Processing sheet with id=BA9, first strand: chain 'WA' and resid 66 through 70 Processing sheet with id=BB1, first strand: chain 'WA' and resid 34 through 36 Processing sheet with id=BB2, first strand: chain 'WB' and resid 66 through 70 Processing sheet with id=BB3, first strand: chain 'WC' and resid 66 through 70 Processing sheet with id=BB4, first strand: chain 'WD' and resid 66 through 70 Processing sheet with id=BB5, first strand: chain 'WE' and resid 66 through 70 Processing sheet with id=BB6, first strand: chain 'WF' and resid 66 through 70 Processing sheet with id=BB7, first strand: chain 'WG' and resid 66 through 70 Processing sheet with id=BB8, first strand: chain 'WH' and resid 66 through 70 Processing sheet with id=BB9, first strand: chain 'WI' and resid 66 through 70 Processing sheet with id=BC1, first strand: chain 'WJ' and resid 66 through 70 Processing sheet with id=BC2, first strand: chain 'XA' and resid 66 through 70 Processing sheet with id=BC3, first strand: chain 'XA' and resid 34 through 36 Processing sheet with id=BC4, first strand: chain 'XB' and resid 66 through 70 Processing sheet with id=BC5, first strand: chain 'XC' and resid 66 through 70 Processing sheet with id=BC6, first strand: chain 'XD' and resid 66 through 70 Processing sheet with id=BC7, first strand: chain 'XE' and resid 66 through 70 Processing sheet with id=BC8, first strand: chain 'XF' and resid 66 through 70 Processing sheet with id=BC9, first strand: chain 'XG' and resid 66 through 70 Processing sheet with id=BD1, first strand: chain 'XH' and resid 66 through 70 Processing sheet with id=BD2, first strand: chain 'XI' and resid 66 through 70 Processing sheet with id=BD3, first strand: chain 'XJ' and resid 66 through 70 6336 hydrogen bonds defined for protein. 15048 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: 85.98 Time building geometry restraints manager: 31.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 36696 1.34 - 1.46: 22720 1.46 - 1.57: 51200 1.57 - 1.69: 0 1.69 - 1.81: 264 Bond restraints: 110880 Sorted by residual: bond pdb=" CB ILEMG 43 " pdb=" CG2 ILEMG 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.32e+00 bond pdb=" CB ILEVG 43 " pdb=" CG2 ILEVG 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.32e+00 bond pdb=" CB ILEQF 43 " pdb=" CG2 ILEQF 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 bond pdb=" CB ILEAJ 43 " pdb=" CG2 ILEAJ 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 bond pdb=" CB ILEKB 43 " pdb=" CG2 ILEKB 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 ... (remaining 110875 not shown) Histogram of bond angle deviations from ideal: 105.99 - 111.07: 51110 111.07 - 116.15: 27869 116.15 - 121.24: 37393 121.24 - 126.32: 31996 126.32 - 131.40: 528 Bond angle restraints: 148896 Sorted by residual: angle pdb=" N HISKC 49 " pdb=" CA HISKC 49 " pdb=" C HISKC 49 " ideal model delta sigma weight residual 111.03 113.04 -2.01 1.11e+00 8.12e-01 3.27e+00 angle pdb=" NE ARGRJ 56 " pdb=" CZ ARGRJ 56 " pdb=" NH1 ARGRJ 56 " ideal model delta sigma weight residual 121.50 119.70 1.80 1.00e+00 1.00e+00 3.23e+00 angle pdb=" C LYSUK 11 " pdb=" N ALAUK 12 " pdb=" CA ALAUK 12 " ideal model delta sigma weight residual 121.99 119.31 2.68 1.49e+00 4.50e-01 3.23e+00 angle pdb=" C LYSQB 11 " pdb=" N ALAQB 12 " pdb=" CA ALAQB 12 " ideal model delta sigma weight residual 121.99 119.32 2.67 1.49e+00 4.50e-01 3.22e+00 angle pdb=" N HISAK 49 " pdb=" CA HISAK 49 " pdb=" C HISAK 49 " ideal model delta sigma weight residual 111.03 113.02 -1.99 1.11e+00 8.12e-01 3.22e+00 ... (remaining 148891 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.94: 49235 8.94 - 17.89: 8455 17.89 - 26.83: 4878 26.83 - 35.78: 1848 35.78 - 44.72: 1584 Dihedral angle restraints: 66000 sinusoidal: 25344 harmonic: 40656 Sorted by residual: dihedral pdb=" CA GLNUJ 62 " pdb=" CB GLNUJ 62 " pdb=" CG GLNUJ 62 " pdb=" CD GLNUJ 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.00 -38.00 3 1.50e+01 4.44e-03 6.67e+00 dihedral pdb=" CA GLNHH 62 " pdb=" CB GLNHH 62 " pdb=" CG GLNHH 62 " pdb=" CD GLNHH 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.02 -37.98 3 1.50e+01 4.44e-03 6.67e+00 dihedral pdb=" CA GLNDH 62 " pdb=" CB GLNDH 62 " pdb=" CG GLNDH 62 " pdb=" CD GLNDH 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.02 -37.98 3 1.50e+01 4.44e-03 6.67e+00 ... (remaining 65997 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 9445 0.025 - 0.049: 4177 0.049 - 0.074: 1416 0.074 - 0.099: 1728 0.099 - 0.123: 1450 Chirality restraints: 18216 Sorted by residual: chirality pdb=" CA ILEWJ 68 " pdb=" N ILEWJ 68 " pdb=" C ILEWJ 68 " pdb=" CB ILEWJ 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.80e-01 chirality pdb=" CA ILERK 68 " pdb=" N ILERK 68 " pdb=" C ILERK 68 " pdb=" CB ILERK 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.74e-01 chirality pdb=" CA ILEIA 68 " pdb=" N ILEIA 68 " pdb=" C ILEIA 68 " pdb=" CB ILEIA 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.74e-01 ... (remaining 18213 not shown) Planarity restraints: 18744 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHEFE 7 " 0.006 2.00e-02 2.50e+03 5.57e-03 5.43e-01 pdb=" CG PHEFE 7 " -0.013 2.00e-02 2.50e+03 pdb=" CD1 PHEFE 7 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 PHEFE 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEFE 7 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHEFE 7 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHEFE 7 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEDI 7 " 0.006 2.00e-02 2.50e+03 5.56e-03 5.42e-01 pdb=" CG PHEDI 7 " -0.013 2.00e-02 2.50e+03 pdb=" CD1 PHEDI 7 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 PHEDI 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEDI 7 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHEDI 7 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHEDI 7 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHELB 7 " -0.006 2.00e-02 2.50e+03 5.56e-03 5.41e-01 pdb=" CG PHELB 7 " 0.013 2.00e-02 2.50e+03 pdb=" CD1 PHELB 7 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 PHELB 7 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 PHELB 7 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHELB 7 " -0.001 2.00e-02 2.50e+03 pdb=" CZ PHELB 7 " -0.001 2.00e-02 2.50e+03 ... (remaining 18741 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 25622 2.79 - 3.32: 78749 3.32 - 3.85: 170876 3.85 - 4.37: 190332 4.37 - 4.90: 365047 Nonbonded interactions: 830626 Sorted by model distance: nonbonded pdb=" SG CYSWF 35 " pdb="AU AUQG 101 " model vdw 2.263 2.980 nonbonded pdb=" SG CYSQG 35 " pdb="AU AUQG 101 " model vdw 2.266 2.980 nonbonded pdb=" SG CYSCH 35 " pdb="AU AUBE 101 " model vdw 2.281 2.980 nonbonded pdb=" SG CYSBE 35 " pdb="AU AUBE 101 " model vdw 2.283 2.980 nonbonded pdb=" O PHEIH 7 " pdb=" NE2 HISII 65 " model vdw 2.284 2.520 ... (remaining 830621 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 'AA' and resid 6 through 71) selection = (chain 'AB' and resid 6 through 71) selection = (chain 'AC' and resid 6 through 71) selection = (chain 'AD' and resid 6 through 71) selection = (chain 'AE' and resid 6 through 71) selection = (chain 'AF' and resid 6 through 71) selection = (chain 'AG' and resid 6 through 71) selection = (chain 'AH' and resid 6 through 71) selection = (chain 'AI' and resid 6 through 71) selection = (chain 'AJ' and resid 6 through 71) selection = chain 'AK' selection = (chain 'BA' and resid 6 through 71) selection = (chain 'BB' and resid 6 through 71) selection = (chain 'BC' and resid 6 through 71) selection = (chain 'BD' and resid 6 through 71) selection = (chain 'BE' and resid 6 through 71) selection = (chain 'BF' and resid 6 through 71) selection = (chain 'BG' and resid 6 through 71) selection = (chain 'BH' and resid 6 through 71) selection = (chain 'BI' and resid 6 through 71) selection = (chain 'BJ' and resid 6 through 71) selection = chain 'BK' selection = (chain 'CA' and resid 6 through 71) selection = (chain 'CB' and resid 6 through 71) selection = (chain 'CC' and resid 6 through 71) selection = (chain 'CD' and resid 6 through 71) selection = (chain 'CE' and resid 6 through 71) selection = (chain 'CF' and resid 6 through 71) selection = chain 'CG' selection = chain 'CH' selection = (chain 'CI' and resid 6 through 71) selection = (chain 'CJ' and resid 6 through 71) selection = chain 'CK' selection = (chain 'DA' and resid 6 through 71) selection = (chain 'DB' and resid 6 through 71) selection = (chain 'DC' and resid 6 through 71) selection = (chain 'DD' and resid 6 through 71) selection = (chain 'DE' and resid 6 through 71) selection = (chain 'DF' and resid 6 through 71) selection = (chain 'DG' and resid 6 through 71) selection = (chain 'DH' and resid 6 through 71) selection = (chain 'DI' and resid 6 through 71) selection = (chain 'DJ' and resid 6 through 71) selection = chain 'DK' selection = chain 'EA' selection = chain 'EB' selection = chain 'EC' selection = chain 'ED' selection = (chain 'EE' and resid 6 through 71) selection = (chain 'EF' and resid 6 through 71) selection = (chain 'EG' and resid 6 through 71) selection = (chain 'EH' and resid 6 through 71) selection = (chain 'EI' and resid 6 through 71) selection = (chain 'EJ' and resid 6 through 71) selection = chain 'EK' selection = (chain 'FA' and resid 6 through 71) selection = (chain 'FB' and resid 6 through 71) selection = chain 'FC' selection = chain 'FD' selection = (chain 'FE' and resid 6 through 71) selection = (chain 'FF' and resid 6 through 71) selection = (chain 'FG' and resid 6 through 71) selection = (chain 'FH' and resid 6 through 71) selection = (chain 'FI' and resid 6 through 71) selection = (chain 'FJ' and resid 6 through 71) selection = chain 'FK' selection = chain 'GA' selection = chain 'GB' selection = (chain 'GC' and resid 6 through 71) selection = (chain 'GD' and resid 6 through 71) selection = chain 'GE' selection = chain 'GF' selection = (chain 'GG' and resid 6 through 71) selection = (chain 'GH' and resid 6 through 71) selection = (chain 'GI' and resid 6 through 71) selection = (chain 'GJ' and resid 6 through 71) selection = chain 'GK' selection = (chain 'HA' and resid 6 through 71) selection = (chain 'HB' and resid 6 through 71) selection = (chain 'HC' and resid 6 through 71) selection = (chain 'HD' and resid 6 through 71) selection = chain 'HE' selection = chain 'HF' selection = (chain 'HG' and resid 6 through 71) selection = (chain 'HH' and resid 6 through 71) selection = (chain 'HI' and resid 6 through 71) selection = (chain 'HJ' and resid 6 through 71) selection = chain 'HK' selection = (chain 'IA' and resid 6 through 71) selection = (chain 'IB' and resid 6 through 71) selection = chain 'IC' selection = chain 'ID' selection = (chain 'IE' and resid 6 through 71) selection = (chain 'IF' and resid 6 through 71) selection = (chain 'IG' and resid 6 through 71) selection = (chain 'IH' and resid 6 through 71) selection = (chain 'II' and resid 6 through 71) selection = (chain 'IJ' and resid 6 through 71) selection = chain 'IK' selection = chain 'JA' selection = chain 'JB' selection = (chain 'JC' and resid 6 through 71) selection = (chain 'JD' and resid 6 through 71) selection = (chain 'JE' and resid 6 through 71) selection = (chain 'JF' and resid 6 through 71) selection = chain 'JG' selection = chain 'JH' selection = chain 'JI' selection = chain 'JJ' selection = chain 'JK' selection = chain 'KA' selection = chain 'KB' selection = (chain 'KC' and resid 6 through 71) selection = (chain 'KD' and resid 6 through 71) selection = (chain 'KE' and resid 6 through 71) selection = (chain 'KF' and resid 6 through 71) selection = chain 'KG' selection = chain 'KH' selection = chain 'KI' selection = chain 'KJ' selection = chain 'KK' selection = (chain 'LA' and resid 6 through 71) selection = (chain 'LB' and resid 6 through 71) selection = (chain 'LC' and resid 6 through 71) selection = (chain 'LD' and resid 6 through 71) selection = chain 'LE' selection = chain 'LF' selection = chain 'LG' selection = chain 'LH' selection = (chain 'LI' and resid 6 through 71) selection = (chain 'LJ' and resid 6 through 71) selection = chain 'LK' selection = chain 'MA' selection = chain 'MB' selection = chain 'MC' selection = chain 'MD' selection = (chain 'ME' and resid 6 through 71) selection = (chain 'MF' and resid 6 through 71) selection = chain 'MG' selection = chain 'MH' selection = chain 'MI' selection = chain 'MJ' selection = chain 'MK' selection = (chain 'NA' and resid 6 through 71) selection = (chain 'NB' and resid 6 through 71) selection = (chain 'NC' and resid 6 through 71) selection = (chain 'ND' and resid 6 through 71) selection = chain 'NE' selection = chain 'NF' selection = chain 'NG' selection = chain 'NH' selection = chain 'NI' selection = chain 'NJ' selection = chain 'NK' selection = chain 'OA' selection = chain 'OB' selection = chain 'OC' selection = chain 'OD' selection = (chain 'OE' and resid 6 through 71) selection = (chain 'OF' and resid 6 through 71) selection = (chain 'OG' and resid 6 through 71) selection = (chain 'OH' and resid 6 through 71) selection = (chain 'OI' and resid 6 through 71) selection = (chain 'OJ' and resid 6 through 71) selection = chain 'OK' selection = chain 'PA' selection = chain 'PB' selection = (chain 'PC' and resid 6 through 71) selection = (chain 'PD' and resid 6 through 71) selection = (chain 'PE' and resid 6 through 71) selection = (chain 'PF' and resid 6 through 71) selection = (chain 'PG' and resid 6 through 71) selection = (chain 'PH' and resid 6 through 71) selection = chain 'PI' selection = chain 'PJ' selection = chain 'PK' selection = chain 'QA' selection = chain 'QB' selection = chain 'QC' selection = chain 'QD' selection = chain 'QE' selection = chain 'QF' selection = (chain 'QG' and resid 6 through 71) selection = (chain 'QH' and resid 6 through 71) selection = chain 'QI' selection = chain 'QJ' selection = chain 'QK' selection = (chain 'RA' and resid 6 through 71) selection = (chain 'RB' and resid 6 through 71) selection = (chain 'RC' and resid 6 through 71) selection = (chain 'RD' and resid 6 through 71) selection = chain 'RE' selection = chain 'RF' selection = chain 'RG' selection = chain 'RH' selection = chain 'RI' selection = chain 'RJ' selection = chain 'RK' selection = chain 'SA' selection = chain 'SB' selection = chain 'SC' selection = chain 'SD' selection = (chain 'SE' and resid 6 through 71) selection = (chain 'SF' and resid 6 through 71) selection = chain 'SG' selection = chain 'SH' selection = chain 'SI' selection = chain 'SJ' selection = chain 'SK' selection = (chain 'TA' and resid 6 through 71) selection = (chain 'TB' and resid 6 through 71) selection = chain 'TC' selection = chain 'TD' selection = chain 'TE' selection = chain 'TF' selection = chain 'TG' selection = chain 'TH' selection = (chain 'TI' and resid 6 through 71) selection = (chain 'TJ' and resid 6 through 71) selection = chain 'TK' selection = chain 'UA' selection = chain 'UB' selection = chain 'UC' selection = chain 'UD' selection = chain 'UE' selection = chain 'UF' selection = chain 'UG' selection = chain 'UH' selection = chain 'UI' selection = chain 'UJ' selection = chain 'UK' selection = chain 'VA' selection = chain 'VB' selection = chain 'VC' selection = chain 'VD' selection = chain 'VE' selection = chain 'VF' selection = chain 'VG' selection = chain 'VH' selection = chain 'VI' selection = chain 'VJ' selection = chain 'VK' selection = chain 'WA' selection = chain 'WB' selection = chain 'WC' selection = chain 'WD' selection = chain 'WE' selection = chain 'WF' selection = chain 'WG' selection = chain 'WH' selection = (chain 'WI' and resid 6 through 71) selection = (chain 'WJ' and resid 6 through 71) selection = chain 'WK' selection = chain 'XA' selection = chain 'XB' selection = chain 'XC' selection = chain 'XD' selection = chain 'XE' selection = chain 'XF' selection = chain 'XG' selection = chain 'XH' selection = chain 'XI' selection = chain 'XJ' selection = chain 'XK' } 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: 0.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 6.960 Check model and map are aligned: 1.170 Set scattering table: 0.710 Process input model: 253.020 Find NCS groups from input model: 8.710 Set up NCS constraints: 5.020 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:2.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 278.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 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 : 0.008 0.038 110880 Z= 0.493 Angle : 0.663 3.086 148896 Z= 0.406 Chirality : 0.049 0.123 18216 Planarity : 0.002 0.006 18744 Dihedral : 14.123 44.723 39600 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 1.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 0.00 % Allowed : 4.99 % Favored : 95.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.06), residues: 13464 helix: None (None), residues: 0 sheet: -1.30 (0.05), residues: 8712 loop : -1.76 (0.06), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBG 65 PHE 0.013 0.002 PHEFE 7 TYR 0.010 0.002 TYRFH 60 ARG 0.002 0.000 ARGUI 56 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5341 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5341 time to evaluate : 9.445 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 7 PHE cc_start: 0.8929 (p90) cc_final: 0.8620 (p90) REVERT: AA 50 THR cc_start: 0.8954 (m) cc_final: 0.8540 (p) REVERT: AA 54 LYS cc_start: 0.8705 (tttt) cc_final: 0.8272 (tttp) REVERT: AB 34 GLU cc_start: 0.6675 (mm-30) cc_final: 0.6416 (mp0) REVERT: AB 49 HIS cc_start: 0.7943 (m90) cc_final: 0.7678 (m-70) REVERT: AB 60 TYR cc_start: 0.7936 (t80) cc_final: 0.7506 (t80) REVERT: AC 40 GLU cc_start: 0.7230 (mt-10) cc_final: 0.6460 (mt-10) REVERT: AC 50 THR cc_start: 0.8081 (m) cc_final: 0.7670 (p) REVERT: AD 50 THR cc_start: 0.9152 (m) cc_final: 0.8536 (p) REVERT: AD 53 ILE cc_start: 0.8640 (mt) cc_final: 0.8244 (mm) REVERT: AD 54 LYS cc_start: 0.8650 (tttt) cc_final: 0.8364 (tttp) REVERT: AD 56 ARG cc_start: 0.8231 (mtt90) cc_final: 0.7986 (ttm110) REVERT: AE 38 LYS cc_start: 0.8761 (tttt) cc_final: 0.8385 (tttm) REVERT: AE 54 LYS cc_start: 0.8775 (tttt) cc_final: 0.8483 (tttp) REVERT: AE 56 ARG cc_start: 0.8138 (mtt90) cc_final: 0.7761 (ttm-80) REVERT: AF 40 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6974 (mt-10) REVERT: AF 50 THR cc_start: 0.8471 (m) cc_final: 0.8020 (p) REVERT: AF 54 LYS cc_start: 0.9147 (tttt) cc_final: 0.8755 (ttpt) REVERT: AF 69 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7569 (tt0) REVERT: AG 13 LEU cc_start: 0.8751 (mt) cc_final: 0.8452 (mp) REVERT: AG 38 LYS cc_start: 0.8924 (tttt) cc_final: 0.8624 (tttp) REVERT: AH 50 THR cc_start: 0.9026 (m) cc_final: 0.8350 (p) REVERT: AH 54 LYS cc_start: 0.8587 (tttt) cc_final: 0.8229 (ttpp) REVERT: AH 61 ILE cc_start: 0.9385 (mt) cc_final: 0.9170 (mt) REVERT: AI 20 ILE cc_start: 0.8946 (mt) cc_final: 0.8729 (mt) REVERT: AI 50 THR cc_start: 0.9148 (m) cc_final: 0.8880 (p) REVERT: AI 68 ILE cc_start: 0.8907 (tt) cc_final: 0.8574 (tp) REVERT: AJ 34 GLU cc_start: 0.7456 (mm-30) cc_final: 0.7035 (mp0) REVERT: AJ 37 ASP cc_start: 0.8097 (m-30) cc_final: 0.7663 (p0) REVERT: AJ 54 LYS cc_start: 0.8616 (tttt) cc_final: 0.8409 (mtpp) REVERT: AK 69 GLU cc_start: 0.8563 (mt-10) cc_final: 0.7773 (mt-10) REVERT: BA 7 PHE cc_start: 0.8888 (p90) cc_final: 0.8333 (p90) REVERT: BA 38 LYS cc_start: 0.8617 (tttt) cc_final: 0.8346 (ttmm) REVERT: BA 50 THR cc_start: 0.8743 (m) cc_final: 0.8276 (p) REVERT: BA 54 LYS cc_start: 0.8674 (tttt) cc_final: 0.8404 (tttp) REVERT: BB 38 LYS cc_start: 0.8778 (tttt) cc_final: 0.8542 (ttmm) REVERT: BB 49 HIS cc_start: 0.7850 (m90) cc_final: 0.7420 (m-70) REVERT: BB 60 TYR cc_start: 0.7921 (t80) cc_final: 0.7558 (t80) REVERT: BC 50 THR cc_start: 0.7753 (m) cc_final: 0.7389 (p) REVERT: BD 13 LEU cc_start: 0.9227 (mt) cc_final: 0.8640 (tt) REVERT: BD 38 LYS cc_start: 0.8727 (tttt) cc_final: 0.8247 (tttt) REVERT: BD 53 ILE cc_start: 0.8628 (mt) cc_final: 0.8350 (mm) REVERT: BD 54 LYS cc_start: 0.8874 (tttt) cc_final: 0.8359 (ttpt) REVERT: BD 69 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7551 (tp30) REVERT: BE 38 LYS cc_start: 0.8653 (tttt) cc_final: 0.8262 (tttm) REVERT: BE 50 THR cc_start: 0.8738 (m) cc_final: 0.8372 (p) REVERT: BE 53 ILE cc_start: 0.9227 (mt) cc_final: 0.8886 (mm) REVERT: BE 54 LYS cc_start: 0.8210 (tttt) cc_final: 0.7759 (ttpt) REVERT: BF 38 LYS cc_start: 0.8980 (tttt) cc_final: 0.8735 (tttm) REVERT: BF 40 GLU cc_start: 0.7352 (mt-10) cc_final: 0.6812 (mt-10) REVERT: BF 50 THR cc_start: 0.8320 (m) cc_final: 0.8022 (p) REVERT: BF 51 SER cc_start: 0.9022 (p) cc_final: 0.8769 (m) REVERT: BF 54 LYS cc_start: 0.9080 (tttt) cc_final: 0.8837 (ttpt) REVERT: BF 56 ARG cc_start: 0.8086 (mtt90) cc_final: 0.7843 (ttm-80) REVERT: BF 69 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7582 (tt0) REVERT: BG 13 LEU cc_start: 0.8809 (mt) cc_final: 0.8430 (mp) REVERT: BG 38 LYS cc_start: 0.8982 (tttt) cc_final: 0.8665 (tttp) REVERT: BH 50 THR cc_start: 0.8992 (m) cc_final: 0.8354 (p) REVERT: BH 54 LYS cc_start: 0.8545 (tttt) cc_final: 0.8200 (ttpp) REVERT: BH 61 ILE cc_start: 0.9266 (mt) cc_final: 0.9054 (mt) REVERT: BH 69 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6616 (tt0) REVERT: BI 20 ILE cc_start: 0.8968 (mt) cc_final: 0.8733 (mt) REVERT: BI 50 THR cc_start: 0.9002 (m) cc_final: 0.8793 (p) REVERT: BI 68 ILE cc_start: 0.8991 (tt) cc_final: 0.8709 (tp) REVERT: BJ 34 GLU cc_start: 0.7448 (mm-30) cc_final: 0.7047 (mp0) REVERT: BJ 37 ASP cc_start: 0.8034 (m-30) cc_final: 0.7665 (p0) REVERT: BJ 54 LYS cc_start: 0.8572 (tttt) cc_final: 0.8364 (mtpp) REVERT: CA 7 PHE cc_start: 0.8844 (p90) cc_final: 0.8259 (p90) REVERT: CA 18 ASN cc_start: 0.7979 (m-40) cc_final: 0.7745 (m-40) REVERT: CA 38 LYS cc_start: 0.8688 (tttt) cc_final: 0.8343 (ttmm) REVERT: CA 50 THR cc_start: 0.8807 (m) cc_final: 0.8354 (p) REVERT: CA 54 LYS cc_start: 0.8499 (tttt) cc_final: 0.8048 (tttp) REVERT: CB 34 GLU cc_start: 0.6866 (mm-30) cc_final: 0.6591 (mm-30) REVERT: CB 38 LYS cc_start: 0.8841 (tttt) cc_final: 0.8471 (ttmm) REVERT: CB 60 TYR cc_start: 0.8049 (t80) cc_final: 0.7727 (t80) REVERT: CB 69 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7425 (tm-30) REVERT: CC 38 LYS cc_start: 0.8800 (tttt) cc_final: 0.8551 (tttp) REVERT: CC 50 THR cc_start: 0.7826 (m) cc_final: 0.7422 (p) REVERT: CC 58 LYS cc_start: 0.8756 (tttp) cc_final: 0.8332 (tptp) REVERT: CC 67 VAL cc_start: 0.9172 (m) cc_final: 0.8822 (p) REVERT: CD 50 THR cc_start: 0.9178 (m) cc_final: 0.8498 (p) REVERT: CD 53 ILE cc_start: 0.8754 (mt) cc_final: 0.8360 (mm) REVERT: CD 54 LYS cc_start: 0.8735 (tttt) cc_final: 0.8369 (tttp) REVERT: CD 61 ILE cc_start: 0.9094 (mt) cc_final: 0.8862 (mt) REVERT: CD 69 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7671 (tt0) REVERT: CE 38 LYS cc_start: 0.8717 (tttt) cc_final: 0.8208 (tttm) REVERT: CE 50 THR cc_start: 0.8574 (m) cc_final: 0.8223 (p) REVERT: CE 54 LYS cc_start: 0.9023 (tttt) cc_final: 0.8490 (ttpt) REVERT: CE 56 ARG cc_start: 0.8369 (mtt90) cc_final: 0.8076 (mtt90) REVERT: CF 38 LYS cc_start: 0.8985 (tttt) cc_final: 0.8756 (tttt) REVERT: CF 50 THR cc_start: 0.8559 (m) cc_final: 0.8044 (p) REVERT: CF 54 LYS cc_start: 0.9073 (tttt) cc_final: 0.8741 (ttpt) REVERT: CF 68 ILE cc_start: 0.8866 (tt) cc_final: 0.8639 (tp) REVERT: CF 69 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7580 (tt0) REVERT: CG 13 LEU cc_start: 0.8659 (mt) cc_final: 0.8147 (tt) REVERT: CH 50 THR cc_start: 0.8945 (m) cc_final: 0.8551 (p) REVERT: CH 54 LYS cc_start: 0.8700 (tttt) cc_final: 0.8287 (ttmt) REVERT: CH 61 ILE cc_start: 0.9394 (mt) cc_final: 0.9158 (mt) REVERT: CI 50 THR cc_start: 0.9214 (m) cc_final: 0.8963 (p) REVERT: CJ 34 GLU cc_start: 0.7480 (mm-30) cc_final: 0.6993 (mp0) REVERT: CJ 37 ASP cc_start: 0.8258 (m-30) cc_final: 0.7797 (p0) REVERT: CK 54 LYS cc_start: 0.8455 (tttt) cc_final: 0.8049 (ttmt) REVERT: CK 61 ILE cc_start: 0.8862 (mt) cc_final: 0.8614 (mt) REVERT: DA 7 PHE cc_start: 0.8923 (p90) cc_final: 0.8425 (p90) REVERT: DA 18 ASN cc_start: 0.7948 (m-40) cc_final: 0.7638 (m-40) REVERT: DA 20 ILE cc_start: 0.8735 (mt) cc_final: 0.8293 (mt) REVERT: DA 50 THR cc_start: 0.8774 (m) cc_final: 0.8313 (p) REVERT: DA 54 LYS cc_start: 0.8533 (tttt) cc_final: 0.8092 (tttp) REVERT: DB 49 HIS cc_start: 0.7840 (m90) cc_final: 0.7440 (m-70) REVERT: DB 60 TYR cc_start: 0.7949 (t80) cc_final: 0.7545 (t80) REVERT: DB 69 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7749 (tm-30) REVERT: DC 50 THR cc_start: 0.8273 (m) cc_final: 0.7907 (p) REVERT: DC 54 LYS cc_start: 0.8461 (tttt) cc_final: 0.8182 (mtpp) REVERT: DC 67 VAL cc_start: 0.9374 (m) cc_final: 0.8975 (p) REVERT: DD 38 LYS cc_start: 0.8765 (tttt) cc_final: 0.8550 (tttt) REVERT: DD 42 LEU cc_start: 0.9079 (tp) cc_final: 0.8865 (tt) REVERT: DD 50 THR cc_start: 0.9053 (m) cc_final: 0.8563 (p) REVERT: DD 53 ILE cc_start: 0.8665 (mt) cc_final: 0.8312 (mm) REVERT: DD 56 ARG cc_start: 0.8233 (mtt90) cc_final: 0.7985 (ttm110) REVERT: DD 69 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7590 (tt0) REVERT: DE 15 ASP cc_start: 0.8040 (m-30) cc_final: 0.7781 (t0) REVERT: DE 38 LYS cc_start: 0.8901 (tttt) cc_final: 0.8596 (ttpp) REVERT: DE 42 LEU cc_start: 0.9470 (tp) cc_final: 0.9253 (tt) REVERT: DE 54 LYS cc_start: 0.9195 (tttt) cc_final: 0.8609 (ttpt) REVERT: DE 56 ARG cc_start: 0.8537 (mtt90) cc_final: 0.8275 (mtt90) REVERT: DF 51 SER cc_start: 0.8945 (p) cc_final: 0.8667 (m) REVERT: DF 54 LYS cc_start: 0.8961 (tttt) cc_final: 0.8729 (ttpt) REVERT: DF 68 ILE cc_start: 0.8808 (tt) cc_final: 0.8556 (tp) REVERT: DF 69 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7694 (tt0) REVERT: DG 13 LEU cc_start: 0.8922 (mt) cc_final: 0.8626 (mp) REVERT: DG 38 LYS cc_start: 0.8854 (tttt) cc_final: 0.8654 (tttm) REVERT: DG 54 LYS cc_start: 0.8804 (tttt) cc_final: 0.8356 (tttp) REVERT: DG 69 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7479 (mm-30) REVERT: DH 20 ILE cc_start: 0.9489 (mt) cc_final: 0.9273 (mp) REVERT: DI 20 ILE cc_start: 0.9103 (mt) cc_final: 0.8745 (mt) REVERT: DI 54 LYS cc_start: 0.8729 (tttt) cc_final: 0.8171 (tttp) REVERT: DJ 34 GLU cc_start: 0.7419 (mm-30) cc_final: 0.6958 (mp0) REVERT: DJ 37 ASP cc_start: 0.8111 (m-30) cc_final: 0.7747 (p0) REVERT: DJ 49 HIS cc_start: 0.6370 (m90) cc_final: 0.5938 (m170) REVERT: DK 69 GLU cc_start: 0.8507 (mt-10) cc_final: 0.7422 (mt-10) REVERT: EA 13 LEU cc_start: 0.8499 (mt) cc_final: 0.7901 (mt) REVERT: EA 50 THR cc_start: 0.8918 (m) cc_final: 0.8483 (p) REVERT: EA 54 LYS cc_start: 0.8769 (tttt) cc_final: 0.8442 (tttp) REVERT: EB 14 GLU cc_start: 0.7192 (pt0) cc_final: 0.6845 (pt0) REVERT: EB 34 GLU cc_start: 0.6713 (mm-30) cc_final: 0.6443 (mp0) REVERT: EB 38 LYS cc_start: 0.8791 (tttt) cc_final: 0.8536 (ttmm) REVERT: EB 49 HIS cc_start: 0.7997 (m90) cc_final: 0.7706 (m-70) REVERT: EB 60 TYR cc_start: 0.8010 (t80) cc_final: 0.7136 (t80) REVERT: EC 50 THR cc_start: 0.8060 (m) cc_final: 0.7639 (p) REVERT: EC 54 LYS cc_start: 0.8482 (tttt) cc_final: 0.7972 (mtpp) REVERT: ED 38 LYS cc_start: 0.8790 (tttt) cc_final: 0.8569 (tttt) REVERT: ED 50 THR cc_start: 0.9205 (m) cc_final: 0.8578 (p) REVERT: ED 53 ILE cc_start: 0.8870 (mt) cc_final: 0.8479 (mm) REVERT: EE 38 LYS cc_start: 0.8747 (tttt) cc_final: 0.8386 (tttm) REVERT: EE 50 THR cc_start: 0.8300 (m) cc_final: 0.8089 (p) REVERT: EE 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8316 (tttp) REVERT: EE 56 ARG cc_start: 0.8414 (mtt90) cc_final: 0.7961 (ttm-80) REVERT: EF 40 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6421 (mt-10) REVERT: EF 54 LYS cc_start: 0.8588 (tttt) cc_final: 0.8013 (mtpp) REVERT: EF 69 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7583 (tt0) REVERT: EG 13 LEU cc_start: 0.8854 (mt) cc_final: 0.8520 (mp) REVERT: EG 38 LYS cc_start: 0.8963 (tttt) cc_final: 0.8703 (tttp) REVERT: EG 54 LYS cc_start: 0.8886 (tttt) cc_final: 0.8532 (mtpp) REVERT: EH 50 THR cc_start: 0.8918 (m) cc_final: 0.8489 (p) REVERT: EH 69 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6671 (tt0) REVERT: EI 20 ILE cc_start: 0.9105 (mt) cc_final: 0.8725 (mt) REVERT: EJ 34 GLU cc_start: 0.7235 (mm-30) cc_final: 0.7028 (mp0) REVERT: EJ 37 ASP cc_start: 0.7830 (m-30) cc_final: 0.7565 (p0) REVERT: EJ 49 HIS cc_start: 0.6177 (m90) cc_final: 0.5555 (m170) REVERT: EK 54 LYS cc_start: 0.8858 (tttt) cc_final: 0.8307 (ttpt) REVERT: FA 7 PHE cc_start: 0.8874 (p90) cc_final: 0.8189 (p90) REVERT: FA 18 ASN cc_start: 0.7965 (m-40) cc_final: 0.7717 (m-40) REVERT: FA 38 LYS cc_start: 0.8663 (tttt) cc_final: 0.8356 (ttmm) REVERT: FA 50 THR cc_start: 0.8933 (m) cc_final: 0.8489 (p) REVERT: FA 53 ILE cc_start: 0.8955 (mt) cc_final: 0.8691 (mm) REVERT: FA 54 LYS cc_start: 0.8463 (tttt) cc_final: 0.8053 (tttp) REVERT: FA 69 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8186 (mp0) REVERT: FB 38 LYS cc_start: 0.8826 (tttt) cc_final: 0.8565 (ttmm) REVERT: FB 49 HIS cc_start: 0.7757 (m90) cc_final: 0.7423 (m-70) REVERT: FB 60 TYR cc_start: 0.7918 (t80) cc_final: 0.7524 (t80) REVERT: FC 38 LYS cc_start: 0.8712 (tttt) cc_final: 0.8500 (ttmm) REVERT: FC 50 THR cc_start: 0.7824 (m) cc_final: 0.7425 (p) REVERT: FC 67 VAL cc_start: 0.9043 (m) cc_final: 0.8816 (p) REVERT: FD 50 THR cc_start: 0.9145 (m) cc_final: 0.8494 (p) REVERT: FD 53 ILE cc_start: 0.8601 (mt) cc_final: 0.8208 (mm) REVERT: FD 54 LYS cc_start: 0.8596 (tttt) cc_final: 0.8361 (tttp) REVERT: FD 56 ARG cc_start: 0.8148 (mtt90) cc_final: 0.7794 (ttm110) REVERT: FD 69 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7770 (tt0) REVERT: FE 15 ASP cc_start: 0.7806 (m-30) cc_final: 0.7587 (t0) REVERT: FE 50 THR cc_start: 0.8202 (m) cc_final: 0.7999 (p) REVERT: FE 54 LYS cc_start: 0.8902 (tttt) cc_final: 0.8677 (tttm) REVERT: FF 40 GLU cc_start: 0.7388 (mt-10) cc_final: 0.6903 (mt-10) REVERT: FF 50 THR cc_start: 0.8595 (m) cc_final: 0.8164 (p) REVERT: FF 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8653 (ttpt) REVERT: FF 69 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7543 (tt0) REVERT: FG 60 TYR cc_start: 0.8458 (t80) cc_final: 0.8183 (t80) REVERT: FH 50 THR cc_start: 0.8910 (m) cc_final: 0.8340 (p) REVERT: FH 54 LYS cc_start: 0.8674 (tttt) cc_final: 0.8278 (ttmt) REVERT: FH 61 ILE cc_start: 0.9312 (mt) cc_final: 0.9097 (mt) REVERT: FI 8 VAL cc_start: 0.9456 (m) cc_final: 0.9242 (p) REVERT: FI 54 LYS cc_start: 0.8806 (tttt) cc_final: 0.8189 (tttp) REVERT: FJ 34 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7051 (mp0) REVERT: FJ 37 ASP cc_start: 0.8023 (m-30) cc_final: 0.7728 (p0) REVERT: FJ 49 HIS cc_start: 0.6052 (m90) cc_final: 0.5728 (m170) REVERT: FK 50 THR cc_start: 0.9508 (m) cc_final: 0.8945 (p) REVERT: FK 54 LYS cc_start: 0.8466 (tttt) cc_final: 0.7995 (ttmt) REVERT: FK 69 GLU cc_start: 0.8537 (mt-10) cc_final: 0.7438 (mt-10) REVERT: GA 7 PHE cc_start: 0.8870 (p90) cc_final: 0.8154 (p90) REVERT: GA 18 ASN cc_start: 0.7959 (m-40) cc_final: 0.7714 (m-40) REVERT: GA 38 LYS cc_start: 0.8748 (tttt) cc_final: 0.8515 (ttmm) REVERT: GA 50 THR cc_start: 0.8756 (m) cc_final: 0.8299 (p) REVERT: GA 54 LYS cc_start: 0.8521 (tttt) cc_final: 0.8183 (tttp) REVERT: GA 69 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8175 (mp0) REVERT: GB 49 HIS cc_start: 0.7969 (m90) cc_final: 0.7678 (m-70) REVERT: GB 60 TYR cc_start: 0.7957 (t80) cc_final: 0.7508 (t80) REVERT: GC 50 THR cc_start: 0.8129 (m) cc_final: 0.7796 (p) REVERT: GC 54 LYS cc_start: 0.8418 (tttt) cc_final: 0.8171 (mtpp) REVERT: GD 13 LEU cc_start: 0.9167 (mt) cc_final: 0.8806 (mp) REVERT: GD 50 THR cc_start: 0.9187 (m) cc_final: 0.8562 (p) REVERT: GD 53 ILE cc_start: 0.8671 (mt) cc_final: 0.8291 (mm) REVERT: GE 38 LYS cc_start: 0.8797 (tttt) cc_final: 0.8485 (ttmm) REVERT: GE 50 THR cc_start: 0.8233 (m) cc_final: 0.7994 (p) REVERT: GE 54 LYS cc_start: 0.8655 (tttt) cc_final: 0.8358 (tttm) REVERT: GF 50 THR cc_start: 0.8473 (m) cc_final: 0.8079 (p) REVERT: GF 54 LYS cc_start: 0.9054 (tttt) cc_final: 0.8654 (ttpt) REVERT: GF 68 ILE cc_start: 0.8870 (tt) cc_final: 0.8648 (tp) REVERT: GF 69 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7664 (tt0) REVERT: GG 54 LYS cc_start: 0.8877 (tttt) cc_final: 0.8492 (tttp) REVERT: GG 60 TYR cc_start: 0.8484 (t80) cc_final: 0.8272 (t80) REVERT: GH 13 LEU cc_start: 0.8791 (mt) cc_final: 0.8507 (mt) REVERT: GH 50 THR cc_start: 0.8822 (m) cc_final: 0.8390 (p) REVERT: GH 54 LYS cc_start: 0.8746 (tttt) cc_final: 0.7800 (ttmt) REVERT: GH 61 ILE cc_start: 0.9297 (mt) cc_final: 0.9093 (mt) REVERT: GI 20 ILE cc_start: 0.9131 (mt) cc_final: 0.8792 (mt) REVERT: GI 54 LYS cc_start: 0.8795 (tttt) cc_final: 0.8207 (tttp) REVERT: GJ 34 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7075 (mp0) REVERT: GJ 37 ASP cc_start: 0.7988 (m-30) cc_final: 0.7696 (p0) REVERT: GJ 49 HIS cc_start: 0.6235 (m90) cc_final: 0.5885 (m170) REVERT: GK 54 LYS cc_start: 0.8599 (tttt) cc_final: 0.8268 (ttmt) REVERT: GK 56 ARG cc_start: 0.7744 (mtt90) cc_final: 0.7448 (mtt-85) REVERT: GK 61 ILE cc_start: 0.9153 (mt) cc_final: 0.8943 (mt) REVERT: GK 69 GLU cc_start: 0.8422 (mt-10) cc_final: 0.7414 (mt-10) REVERT: HA 50 THR cc_start: 0.9005 (m) cc_final: 0.8612 (p) REVERT: HA 54 LYS cc_start: 0.8486 (tttt) cc_final: 0.8011 (tttp) REVERT: HB 49 HIS cc_start: 0.8008 (m90) cc_final: 0.7745 (m-70) REVERT: HB 60 TYR cc_start: 0.7936 (t80) cc_final: 0.7513 (t80) REVERT: HC 38 LYS cc_start: 0.8775 (tttt) cc_final: 0.8546 (ttpt) REVERT: HC 50 THR cc_start: 0.7796 (m) cc_final: 0.7394 (p) REVERT: HC 54 LYS cc_start: 0.8568 (tttt) cc_final: 0.8292 (mtpp) REVERT: HD 50 THR cc_start: 0.9157 (m) cc_final: 0.8542 (p) REVERT: HD 53 ILE cc_start: 0.8730 (mt) cc_final: 0.8357 (mm) REVERT: HD 54 LYS cc_start: 0.8592 (tttt) cc_final: 0.8365 (tttp) REVERT: HE 42 LEU cc_start: 0.9544 (tp) cc_final: 0.9306 (tt) REVERT: HE 53 ILE cc_start: 0.9229 (mt) cc_final: 0.8902 (mm) REVERT: HE 54 LYS cc_start: 0.8467 (tttt) cc_final: 0.8202 (tttm) REVERT: HF 38 LYS cc_start: 0.8983 (tttt) cc_final: 0.8772 (tttm) REVERT: HF 40 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6856 (mt-10) REVERT: HF 50 THR cc_start: 0.8280 (m) cc_final: 0.7817 (p) REVERT: HF 54 LYS cc_start: 0.9062 (tttt) cc_final: 0.8535 (ttpt) REVERT: HF 69 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7627 (tt0) REVERT: HG 13 LEU cc_start: 0.8705 (mt) cc_final: 0.8131 (tt) REVERT: HG 38 LYS cc_start: 0.8914 (tttt) cc_final: 0.8611 (tttp) REVERT: HH 50 THR cc_start: 0.9001 (m) cc_final: 0.8329 (p) REVERT: HH 69 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6590 (tt0) REVERT: HI 20 ILE cc_start: 0.8996 (mt) cc_final: 0.8764 (mt) REVERT: HI 50 THR cc_start: 0.9151 (m) cc_final: 0.8923 (p) REVERT: HI 68 ILE cc_start: 0.8802 (tt) cc_final: 0.8459 (tp) REVERT: HJ 34 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6966 (mp0) REVERT: HJ 37 ASP cc_start: 0.8006 (m-30) cc_final: 0.7618 (p0) REVERT: HJ 49 HIS cc_start: 0.6288 (m90) cc_final: 0.6020 (m170) REVERT: HK 54 LYS cc_start: 0.8643 (tttt) cc_final: 0.8122 (ttmt) REVERT: HK 69 GLU cc_start: 0.8370 (mt-10) cc_final: 0.7393 (mt-10) REVERT: IA 18 ASN cc_start: 0.8121 (m-40) cc_final: 0.7874 (m-40) REVERT: IA 50 THR cc_start: 0.8793 (m) cc_final: 0.8359 (p) REVERT: IA 54 LYS cc_start: 0.8601 (tttt) cc_final: 0.8167 (tttp) REVERT: IB 34 GLU cc_start: 0.6849 (mm-30) cc_final: 0.6585 (mm-30) REVERT: IB 38 LYS cc_start: 0.8794 (tttt) cc_final: 0.8531 (ttmm) REVERT: IB 49 HIS cc_start: 0.7750 (m90) cc_final: 0.7333 (m-70) REVERT: IB 60 TYR cc_start: 0.8000 (t80) cc_final: 0.7578 (t80) REVERT: IC 50 THR cc_start: 0.7893 (m) cc_final: 0.7538 (p) REVERT: IC 54 LYS cc_start: 0.8623 (tttt) cc_final: 0.8276 (mtpp) REVERT: IC 67 VAL cc_start: 0.9010 (m) cc_final: 0.8789 (p) REVERT: ID 13 LEU cc_start: 0.9254 (mt) cc_final: 0.8987 (mp) REVERT: ID 50 THR cc_start: 0.9130 (m) cc_final: 0.8468 (p) REVERT: ID 53 ILE cc_start: 0.8748 (mt) cc_final: 0.8367 (mm) REVERT: ID 54 LYS cc_start: 0.8530 (tttt) cc_final: 0.8264 (tttp) REVERT: IE 38 LYS cc_start: 0.8772 (tttt) cc_final: 0.8507 (tttm) REVERT: IE 50 THR cc_start: 0.8291 (m) cc_final: 0.8014 (p) REVERT: IE 54 LYS cc_start: 0.8640 (tttt) cc_final: 0.8332 (tttm) REVERT: IF 38 LYS cc_start: 0.8893 (tttt) cc_final: 0.8656 (tttt) REVERT: IF 54 LYS cc_start: 0.9105 (tttt) cc_final: 0.8780 (ttpt) REVERT: IF 69 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7723 (tt0) REVERT: IG 13 LEU cc_start: 0.8883 (mt) cc_final: 0.8640 (mp) REVERT: IH 50 THR cc_start: 0.8924 (m) cc_final: 0.8415 (p) REVERT: IH 69 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7000 (tt0) REVERT: II 54 LYS cc_start: 0.8323 (tttt) cc_final: 0.7937 (tttp) REVERT: IJ 34 GLU cc_start: 0.6864 (mm-30) cc_final: 0.6274 (mp0) REVERT: IJ 54 LYS cc_start: 0.8468 (tttt) cc_final: 0.8141 (ttmm) REVERT: IK 19 VAL cc_start: 0.8815 (t) cc_final: 0.8449 (m) REVERT: IK 61 ILE cc_start: 0.9193 (mt) cc_final: 0.8972 (mt) REVERT: JA 50 THR cc_start: 0.9004 (m) cc_final: 0.8582 (p) REVERT: JA 54 LYS cc_start: 0.8496 (tttt) cc_final: 0.8248 (tttp) REVERT: JA 69 GLU cc_start: 0.8564 (mt-10) cc_final: 0.8317 (mp0) REVERT: JB 14 GLU cc_start: 0.7260 (pt0) cc_final: 0.6990 (pt0) REVERT: JB 34 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6538 (mp0) REVERT: JB 38 LYS cc_start: 0.8799 (tttt) cc_final: 0.8553 (ttmm) REVERT: JB 49 HIS cc_start: 0.7900 (m90) cc_final: 0.7564 (m-70) REVERT: JC 50 THR cc_start: 0.8107 (m) cc_final: 0.7775 (p) REVERT: JC 54 LYS cc_start: 0.8437 (tttt) cc_final: 0.8230 (mtpp) REVERT: JC 67 VAL cc_start: 0.8857 (m) cc_final: 0.8652 (p) REVERT: JD 13 LEU cc_start: 0.9226 (mt) cc_final: 0.8706 (tt) REVERT: JD 50 THR cc_start: 0.9241 (m) cc_final: 0.8482 (p) REVERT: JD 53 ILE cc_start: 0.8652 (mt) cc_final: 0.8297 (mm) REVERT: JD 54 LYS cc_start: 0.8800 (tttt) cc_final: 0.8397 (ttpt) REVERT: JE 38 LYS cc_start: 0.8588 (tttt) cc_final: 0.8142 (tttm) REVERT: JE 50 THR cc_start: 0.8489 (m) cc_final: 0.8162 (p) REVERT: JE 54 LYS cc_start: 0.8400 (tttt) cc_final: 0.8108 (tttp) REVERT: JE 56 ARG cc_start: 0.8107 (mtt90) cc_final: 0.7663 (ttm-80) REVERT: JF 40 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6658 (mt-10) REVERT: JF 50 THR cc_start: 0.8150 (m) cc_final: 0.7647 (p) REVERT: JF 54 LYS cc_start: 0.9046 (tttt) cc_final: 0.8560 (ttpt) REVERT: JF 68 ILE cc_start: 0.8829 (tt) cc_final: 0.8616 (tp) REVERT: JF 69 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7519 (tt0) REVERT: JG 38 LYS cc_start: 0.8841 (tttt) cc_final: 0.8580 (tttp) REVERT: JG 40 GLU cc_start: 0.7331 (mt-10) cc_final: 0.7120 (mt-10) REVERT: JH 50 THR cc_start: 0.8855 (m) cc_final: 0.8507 (p) REVERT: JH 54 LYS cc_start: 0.8703 (tttt) cc_final: 0.7920 (ttmt) REVERT: JH 69 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6591 (tt0) REVERT: JI 54 LYS cc_start: 0.8759 (tttt) cc_final: 0.8183 (tttp) REVERT: JJ 34 GLU cc_start: 0.7481 (mm-30) cc_final: 0.6982 (mp0) REVERT: JJ 37 ASP cc_start: 0.8245 (m-30) cc_final: 0.7688 (p0) REVERT: JJ 54 LYS cc_start: 0.8598 (tttt) cc_final: 0.8361 (mtpp) REVERT: KA 7 PHE cc_start: 0.8868 (p90) cc_final: 0.8296 (p90) REVERT: KA 50 THR cc_start: 0.8914 (m) cc_final: 0.8404 (p) REVERT: KA 53 ILE cc_start: 0.8876 (mt) cc_final: 0.8616 (mm) REVERT: KA 54 LYS cc_start: 0.8606 (tttt) cc_final: 0.8047 (tttp) REVERT: KB 14 GLU cc_start: 0.7602 (pt0) cc_final: 0.7241 (pt0) REVERT: KB 34 GLU cc_start: 0.6793 (mm-30) cc_final: 0.6455 (mp0) REVERT: KB 38 LYS cc_start: 0.8816 (tttt) cc_final: 0.8540 (ttmm) REVERT: KB 49 HIS cc_start: 0.7803 (m90) cc_final: 0.7359 (m-70) REVERT: KB 60 TYR cc_start: 0.8013 (t80) cc_final: 0.7130 (t80) REVERT: KB 69 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7803 (mp0) REVERT: KC 50 THR cc_start: 0.8068 (m) cc_final: 0.7701 (p) REVERT: KC 54 LYS cc_start: 0.8528 (tttt) cc_final: 0.8184 (mtpp) REVERT: KC 67 VAL cc_start: 0.9117 (m) cc_final: 0.8871 (p) REVERT: KD 13 LEU cc_start: 0.9250 (mt) cc_final: 0.8707 (tt) REVERT: KD 42 LEU cc_start: 0.9046 (tp) cc_final: 0.8749 (tt) REVERT: KD 53 ILE cc_start: 0.8925 (mt) cc_final: 0.8596 (mm) REVERT: KD 61 ILE cc_start: 0.9070 (mt) cc_final: 0.8867 (mt) REVERT: KD 69 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7738 (tt0) REVERT: KE 38 LYS cc_start: 0.8794 (tttt) cc_final: 0.8331 (tttm) REVERT: KE 50 THR cc_start: 0.8600 (m) cc_final: 0.8256 (p) REVERT: KE 54 LYS cc_start: 0.8997 (tttt) cc_final: 0.8422 (ttpt) REVERT: KF 38 LYS cc_start: 0.8900 (tttt) cc_final: 0.8630 (tttt) REVERT: KF 40 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6644 (mt-10) REVERT: KF 50 THR cc_start: 0.8018 (m) cc_final: 0.7565 (p) REVERT: KF 54 LYS cc_start: 0.9107 (tttt) cc_final: 0.8677 (ttpt) REVERT: KF 69 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7530 (tt0) REVERT: KG 38 LYS cc_start: 0.8827 (tttt) cc_final: 0.8525 (tttp) REVERT: KG 40 GLU cc_start: 0.7402 (mt-10) cc_final: 0.7189 (mt-10) REVERT: KH 50 THR cc_start: 0.8926 (m) cc_final: 0.8510 (p) REVERT: KH 54 LYS cc_start: 0.8884 (tttt) cc_final: 0.8418 (ttmt) REVERT: KH 61 ILE cc_start: 0.9365 (mt) cc_final: 0.9140 (mt) REVERT: KJ 34 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6715 (mp0) REVERT: KJ 37 ASP cc_start: 0.7901 (m-30) cc_final: 0.7584 (p0) REVERT: KJ 60 TYR cc_start: 0.8666 (t80) cc_final: 0.8417 (t80) REVERT: KK 69 GLU cc_start: 0.8740 (mt-10) cc_final: 0.7830 (mt-10) REVERT: LA 18 ASN cc_start: 0.8080 (m-40) cc_final: 0.7822 (m-40) REVERT: LA 50 THR cc_start: 0.8995 (m) cc_final: 0.8593 (p) REVERT: LA 53 ILE cc_start: 0.8965 (mt) cc_final: 0.8754 (mm) REVERT: LB 34 GLU cc_start: 0.6801 (mm-30) cc_final: 0.6563 (mp0) REVERT: LB 38 LYS cc_start: 0.8769 (tttt) cc_final: 0.8519 (ttmm) REVERT: LB 60 TYR cc_start: 0.7983 (t80) cc_final: 0.7488 (t80) REVERT: LB 69 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7741 (tm-30) REVERT: LC 50 THR cc_start: 0.7950 (m) cc_final: 0.7596 (p) REVERT: LC 67 VAL cc_start: 0.9049 (m) cc_final: 0.8742 (p) REVERT: LD 13 LEU cc_start: 0.9076 (mt) cc_final: 0.8808 (mp) REVERT: LD 38 LYS cc_start: 0.8701 (tttt) cc_final: 0.8392 (tttt) REVERT: LD 50 THR cc_start: 0.9115 (m) cc_final: 0.8535 (p) REVERT: LD 53 ILE cc_start: 0.8666 (mt) cc_final: 0.8329 (mm) REVERT: LD 56 ARG cc_start: 0.8187 (mtt90) cc_final: 0.7977 (ttm110) REVERT: LE 13 LEU cc_start: 0.9258 (mt) cc_final: 0.9022 (mp) REVERT: LE 15 ASP cc_start: 0.7697 (m-30) cc_final: 0.7491 (t0) REVERT: LE 42 LEU cc_start: 0.9376 (tp) cc_final: 0.9158 (tt) REVERT: LE 54 LYS cc_start: 0.9093 (tttt) cc_final: 0.8417 (ttpt) REVERT: LF 38 LYS cc_start: 0.8948 (tttt) cc_final: 0.8691 (tttm) REVERT: LF 40 GLU cc_start: 0.7389 (mt-10) cc_final: 0.6920 (mt-10) REVERT: LF 50 THR cc_start: 0.8356 (m) cc_final: 0.8114 (p) REVERT: LF 51 SER cc_start: 0.8965 (p) cc_final: 0.8753 (m) REVERT: LF 54 LYS cc_start: 0.9050 (tttt) cc_final: 0.8783 (ttpt) REVERT: LF 56 ARG cc_start: 0.8047 (mtt90) cc_final: 0.7763 (ttm-80) REVERT: LF 69 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7633 (tt0) REVERT: LH 50 THR cc_start: 0.8882 (m) cc_final: 0.8352 (p) REVERT: LH 69 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6680 (tt0) REVERT: LI 54 LYS cc_start: 0.8718 (tttt) cc_final: 0.8087 (tttp) REVERT: LJ 34 GLU cc_start: 0.7457 (mm-30) cc_final: 0.7000 (mp0) REVERT: LJ 54 LYS cc_start: 0.8479 (tttt) cc_final: 0.8273 (mtpp) REVERT: LJ 60 TYR cc_start: 0.8898 (t80) cc_final: 0.8694 (t80) REVERT: LK 69 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7927 (mt-10) REVERT: MA 50 THR cc_start: 0.8965 (m) cc_final: 0.8457 (p) REVERT: MA 53 ILE cc_start: 0.8959 (mt) cc_final: 0.8720 (mm) REVERT: MA 54 LYS cc_start: 0.8568 (tttt) cc_final: 0.7988 (tttp) REVERT: MB 38 LYS cc_start: 0.8791 (tttt) cc_final: 0.8581 (ttmm) REVERT: MB 49 HIS cc_start: 0.7794 (m90) cc_final: 0.7469 (m-70) REVERT: MB 60 TYR cc_start: 0.8006 (t80) cc_final: 0.7632 (t80) REVERT: MC 50 THR cc_start: 0.7973 (m) cc_final: 0.7574 (p) REVERT: MC 54 LYS cc_start: 0.8464 (tttt) cc_final: 0.8074 (mtpp) REVERT: MC 67 VAL cc_start: 0.9100 (m) cc_final: 0.8859 (p) REVERT: MD 50 THR cc_start: 0.9232 (m) cc_final: 0.8551 (p) REVERT: MD 53 ILE cc_start: 0.8722 (mt) cc_final: 0.8317 (mm) REVERT: MD 54 LYS cc_start: 0.8760 (tttt) cc_final: 0.8413 (tttp) REVERT: ME 38 LYS cc_start: 0.8756 (tttt) cc_final: 0.8527 (tttm) REVERT: ME 50 THR cc_start: 0.8261 (m) cc_final: 0.7924 (p) REVERT: ME 53 ILE cc_start: 0.9245 (mt) cc_final: 0.8928 (mm) REVERT: ME 56 ARG cc_start: 0.8173 (mtt90) cc_final: 0.7760 (ttm-80) REVERT: MF 50 THR cc_start: 0.8478 (m) cc_final: 0.8132 (p) REVERT: MF 51 SER cc_start: 0.8916 (p) cc_final: 0.8716 (m) REVERT: MF 54 LYS cc_start: 0.8992 (tttt) cc_final: 0.8602 (ttpt) REVERT: MF 68 ILE cc_start: 0.8843 (tt) cc_final: 0.8613 (tp) REVERT: MF 69 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7645 (tt0) REVERT: MG 38 LYS cc_start: 0.8840 (tttt) cc_final: 0.8615 (tttp) REVERT: MH 50 THR cc_start: 0.8805 (m) cc_final: 0.8458 (p) REVERT: MH 54 LYS cc_start: 0.8638 (tttt) cc_final: 0.8086 (ttmt) REVERT: MH 69 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6517 (tt0) REVERT: MJ 34 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7007 (mp0) REVERT: MJ 37 ASP cc_start: 0.8270 (m-30) cc_final: 0.7757 (p0) REVERT: MJ 49 HIS cc_start: 0.5610 (m90) cc_final: 0.5403 (m170) REVERT: MK 61 ILE cc_start: 0.9028 (mt) cc_final: 0.8815 (mt) REVERT: NA 50 THR cc_start: 0.9019 (m) cc_final: 0.8572 (p) REVERT: NA 53 ILE cc_start: 0.8951 (mt) cc_final: 0.8720 (mm) REVERT: NA 54 LYS cc_start: 0.8695 (tttt) cc_final: 0.8224 (tttp) REVERT: NB 14 GLU cc_start: 0.7540 (pt0) cc_final: 0.7225 (pt0) REVERT: NB 49 HIS cc_start: 0.7818 (m90) cc_final: 0.7417 (m-70) REVERT: NB 60 TYR cc_start: 0.7951 (t80) cc_final: 0.7573 (t80) REVERT: NC 40 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6948 (mt-10) REVERT: NC 50 THR cc_start: 0.7924 (m) cc_final: 0.7673 (p) REVERT: NC 54 LYS cc_start: 0.8534 (tttt) cc_final: 0.7957 (mtpp) REVERT: ND 13 LEU cc_start: 0.9231 (mt) cc_final: 0.8966 (mp) REVERT: ND 50 THR cc_start: 0.9204 (m) cc_final: 0.8497 (p) REVERT: ND 53 ILE cc_start: 0.8606 (mt) cc_final: 0.8128 (mm) REVERT: NE 50 THR cc_start: 0.8237 (m) cc_final: 0.7993 (p) REVERT: NE 54 LYS cc_start: 0.8893 (tttt) cc_final: 0.8592 (tttp) REVERT: NE 56 ARG cc_start: 0.8329 (mtt90) cc_final: 0.7875 (ttm-80) REVERT: NF 50 THR cc_start: 0.8531 (m) cc_final: 0.8284 (p) REVERT: NF 54 LYS cc_start: 0.8643 (tttt) cc_final: 0.7913 (mtpp) REVERT: NF 56 ARG cc_start: 0.8162 (mtt90) cc_final: 0.7815 (ttm-80) REVERT: NF 68 ILE cc_start: 0.8890 (tt) cc_final: 0.8661 (tp) REVERT: NF 69 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7707 (tt0) REVERT: NG 60 TYR cc_start: 0.8517 (t80) cc_final: 0.8313 (t80) REVERT: NH 13 LEU cc_start: 0.8685 (mt) cc_final: 0.8304 (mt) REVERT: NH 50 THR cc_start: 0.9145 (m) cc_final: 0.8611 (p) REVERT: NH 69 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6596 (tt0) REVERT: NI 20 ILE cc_start: 0.9086 (mt) cc_final: 0.8570 (mt) REVERT: NI 69 GLU cc_start: 0.7005 (mt-10) cc_final: 0.6752 (mm-30) REVERT: NJ 34 GLU cc_start: 0.6896 (mm-30) cc_final: 0.6622 (mp0) REVERT: NJ 37 ASP cc_start: 0.7829 (m-30) cc_final: 0.7550 (p0) REVERT: NK 69 GLU cc_start: 0.8661 (mt-10) cc_final: 0.7800 (mt-10) REVERT: OA 50 THR cc_start: 0.8938 (m) cc_final: 0.8503 (p) REVERT: OA 53 ILE cc_start: 0.8844 (mt) cc_final: 0.8633 (mm) REVERT: OA 54 LYS cc_start: 0.8762 (tttt) cc_final: 0.8422 (tttp) REVERT: OA 69 GLU cc_start: 0.8363 (mt-10) cc_final: 0.7756 (tt0) REVERT: OB 14 GLU cc_start: 0.7587 (pt0) cc_final: 0.7177 (pt0) REVERT: OB 38 LYS cc_start: 0.8767 (tttt) cc_final: 0.8565 (ttmm) REVERT: OB 49 HIS cc_start: 0.7835 (m90) cc_final: 0.7419 (m-70) REVERT: OB 60 TYR cc_start: 0.7976 (t80) cc_final: 0.7533 (t80) REVERT: OB 69 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7720 (tm-30) REVERT: OC 50 THR cc_start: 0.8146 (m) cc_final: 0.7767 (p) REVERT: OC 54 LYS cc_start: 0.8694 (tttt) cc_final: 0.8146 (mtpp) REVERT: OD 13 LEU cc_start: 0.9232 (mt) cc_final: 0.8702 (tt) REVERT: OD 15 ASP cc_start: 0.7547 (m-30) cc_final: 0.7116 (m-30) REVERT: OD 42 LEU cc_start: 0.9027 (tp) cc_final: 0.8759 (tt) REVERT: OD 53 ILE cc_start: 0.8562 (mt) cc_final: 0.8301 (mm) REVERT: OD 69 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7537 (tp30) REVERT: OE 15 ASP cc_start: 0.7934 (m-30) cc_final: 0.7733 (t0) REVERT: OE 50 THR cc_start: 0.8298 (m) cc_final: 0.8007 (p) REVERT: OE 54 LYS cc_start: 0.8742 (tttt) cc_final: 0.8118 (ttpt) REVERT: OE 56 ARG cc_start: 0.8417 (mtt90) cc_final: 0.8208 (mtt90) REVERT: OF 40 GLU cc_start: 0.7007 (mt-10) cc_final: 0.6381 (mt-10) REVERT: OF 54 LYS cc_start: 0.8923 (tttt) cc_final: 0.8015 (mtpp) REVERT: OF 56 ARG cc_start: 0.8087 (mtt90) cc_final: 0.7805 (ttm-80) REVERT: OF 68 ILE cc_start: 0.8831 (tt) cc_final: 0.8615 (tp) REVERT: OF 69 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7713 (tt0) REVERT: OG 38 LYS cc_start: 0.8781 (tttt) cc_final: 0.8555 (tttm) REVERT: OG 54 LYS cc_start: 0.8804 (tttt) cc_final: 0.8502 (mtpp) REVERT: OG 69 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7438 (mp0) REVERT: OH 50 THR cc_start: 0.8949 (m) cc_final: 0.8324 (p) REVERT: OH 54 LYS cc_start: 0.8550 (tttt) cc_final: 0.8155 (ttpp) REVERT: OH 69 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6609 (tt0) REVERT: OI 54 LYS cc_start: 0.8631 (tttt) cc_final: 0.8101 (tttp) REVERT: OJ 15 ASP cc_start: 0.7902 (m-30) cc_final: 0.7690 (m-30) REVERT: OJ 34 GLU cc_start: 0.6840 (mm-30) cc_final: 0.6601 (mp0) REVERT: OK 50 THR cc_start: 0.9100 (m) cc_final: 0.8477 (t) REVERT: OK 54 LYS cc_start: 0.8841 (tttt) cc_final: 0.8568 (tttp) REVERT: OK 69 GLU cc_start: 0.8684 (mt-10) cc_final: 0.7815 (mt-10) REVERT: PA 7 PHE cc_start: 0.8890 (p90) cc_final: 0.8277 (p90) REVERT: PA 18 ASN cc_start: 0.7959 (m-40) cc_final: 0.7677 (m-40) REVERT: PA 38 LYS cc_start: 0.8658 (tttt) cc_final: 0.8344 (ttmm) REVERT: PA 50 THR cc_start: 0.8714 (m) cc_final: 0.8306 (p) REVERT: PA 54 LYS cc_start: 0.8583 (tttt) cc_final: 0.8283 (tttp) REVERT: PA 69 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8159 (mp0) REVERT: PB 14 GLU cc_start: 0.7765 (pt0) cc_final: 0.7253 (pt0) REVERT: PB 38 LYS cc_start: 0.8846 (tttt) cc_final: 0.8593 (ttmm) REVERT: PB 60 TYR cc_start: 0.7995 (t80) cc_final: 0.7654 (t80) REVERT: PB 69 GLU cc_start: 0.8048 (mt-10) cc_final: 0.7749 (tm-30) REVERT: PC 38 LYS cc_start: 0.8809 (tttt) cc_final: 0.8541 (tttp) REVERT: PC 50 THR cc_start: 0.8285 (m) cc_final: 0.7794 (p) REVERT: PC 58 LYS cc_start: 0.8630 (tttp) cc_final: 0.8143 (tptp) REVERT: PC 67 VAL cc_start: 0.9064 (m) cc_final: 0.8747 (p) REVERT: PD 36 LEU cc_start: 0.8687 (mt) cc_final: 0.8477 (mt) REVERT: PD 50 THR cc_start: 0.9219 (m) cc_final: 0.8479 (p) REVERT: PD 53 ILE cc_start: 0.8511 (mt) cc_final: 0.8122 (mm) REVERT: PD 54 LYS cc_start: 0.8742 (tttt) cc_final: 0.8406 (tttp) REVERT: PD 69 GLU cc_start: 0.8103 (mt-10) cc_final: 0.7754 (tt0) REVERT: PE 13 LEU cc_start: 0.9208 (mt) cc_final: 0.9007 (mp) REVERT: PE 15 ASP cc_start: 0.7850 (m-30) cc_final: 0.7583 (t0) REVERT: PE 54 LYS cc_start: 0.8824 (tttt) cc_final: 0.8513 (tttm) REVERT: PF 50 THR cc_start: 0.8484 (m) cc_final: 0.8115 (p) REVERT: PF 54 LYS cc_start: 0.9047 (tttt) cc_final: 0.8647 (ttpt) REVERT: PF 68 ILE cc_start: 0.8975 (tt) cc_final: 0.8746 (tp) REVERT: PF 69 GLU cc_start: 0.8108 (mt-10) cc_final: 0.7726 (tt0) REVERT: PG 54 LYS cc_start: 0.8863 (tttt) cc_final: 0.8430 (tttp) REVERT: PH 50 THR cc_start: 0.8906 (m) cc_final: 0.8434 (p) REVERT: PH 54 LYS cc_start: 0.8693 (tttt) cc_final: 0.8196 (ttmt) REVERT: PH 61 ILE cc_start: 0.9332 (mt) cc_final: 0.9085 (mt) REVERT: PI 7 PHE cc_start: 0.8642 (p90) cc_final: 0.8440 (p90) REVERT: PI 50 THR cc_start: 0.8727 (m) cc_final: 0.8492 (p) REVERT: PJ 34 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7067 (mp0) REVERT: PJ 37 ASP cc_start: 0.8065 (m-30) cc_final: 0.7795 (p0) REVERT: PJ 49 HIS cc_start: 0.6382 (m90) cc_final: 0.5881 (m170) REVERT: PK 69 GLU cc_start: 0.8739 (mt-10) cc_final: 0.7852 (mt-10) REVERT: QA 50 THR cc_start: 0.8917 (m) cc_final: 0.8542 (p) REVERT: QA 54 LYS cc_start: 0.8467 (tttt) cc_final: 0.8212 (tttp) REVERT: QB 34 GLU cc_start: 0.6867 (mm-30) cc_final: 0.6655 (mm-30) REVERT: QB 38 LYS cc_start: 0.8811 (tttt) cc_final: 0.8511 (ttmm) REVERT: QB 60 TYR cc_start: 0.7967 (t80) cc_final: 0.7574 (t80) REVERT: QC 38 LYS cc_start: 0.8897 (tttt) cc_final: 0.8666 (tttp) REVERT: QC 49 HIS cc_start: 0.8166 (m90) cc_final: 0.7787 (t70) REVERT: QC 50 THR cc_start: 0.8082 (m) cc_final: 0.7781 (p) REVERT: QD 13 LEU cc_start: 0.9198 (mt) cc_final: 0.8925 (mp) REVERT: QD 38 LYS cc_start: 0.8808 (tttt) cc_final: 0.8082 (tttt) REVERT: QD 42 LEU cc_start: 0.9031 (tp) cc_final: 0.8768 (tt) REVERT: QD 53 ILE cc_start: 0.9023 (mt) cc_final: 0.8542 (mm) REVERT: QD 61 ILE cc_start: 0.9063 (mt) cc_final: 0.8831 (mt) REVERT: QE 50 THR cc_start: 0.7835 (m) cc_final: 0.7574 (p) REVERT: QE 53 ILE cc_start: 0.9108 (mt) cc_final: 0.8867 (mm) REVERT: QE 56 ARG cc_start: 0.8448 (mtt90) cc_final: 0.8127 (mtp85) REVERT: QF 40 GLU cc_start: 0.7118 (mt-10) cc_final: 0.6544 (mt-10) REVERT: QF 50 THR cc_start: 0.8161 (m) cc_final: 0.7806 (p) REVERT: QF 54 LYS cc_start: 0.9047 (tttt) cc_final: 0.8601 (ttpt) REVERT: QF 56 ARG cc_start: 0.8103 (mtt90) cc_final: 0.7865 (ttm-80) REVERT: QF 69 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7568 (tt0) REVERT: QH 50 THR cc_start: 0.8891 (m) cc_final: 0.8273 (p) REVERT: QH 54 LYS cc_start: 0.8376 (tttt) cc_final: 0.8107 (ttpt) REVERT: QH 69 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6616 (tt0) REVERT: QI 20 ILE cc_start: 0.9050 (mt) cc_final: 0.8767 (mt) REVERT: QI 50 THR cc_start: 0.9213 (m) cc_final: 0.8919 (p) REVERT: QI 54 LYS cc_start: 0.8718 (tttt) cc_final: 0.8148 (tttp) REVERT: QI 68 ILE cc_start: 0.9028 (tt) cc_final: 0.8811 (tp) REVERT: QJ 34 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6540 (mp0) REVERT: QJ 37 ASP cc_start: 0.8031 (m-30) cc_final: 0.7629 (p0) REVERT: QJ 54 LYS cc_start: 0.8590 (tttt) cc_final: 0.8154 (ttmm) REVERT: QK 61 ILE cc_start: 0.9186 (mt) cc_final: 0.8980 (mt) REVERT: RA 18 ASN cc_start: 0.7975 (m-40) cc_final: 0.7719 (m-40) REVERT: RA 38 LYS cc_start: 0.8737 (tttt) cc_final: 0.8428 (ttmm) REVERT: RA 50 THR cc_start: 0.8699 (m) cc_final: 0.8166 (p) REVERT: RA 54 LYS cc_start: 0.8623 (tttt) cc_final: 0.7488 (tttp) REVERT: RB 38 LYS cc_start: 0.8775 (tttt) cc_final: 0.8548 (ttmm) REVERT: RB 49 HIS cc_start: 0.7947 (m90) cc_final: 0.7611 (m-70) REVERT: RB 60 TYR cc_start: 0.7914 (t80) cc_final: 0.7484 (t80) REVERT: RB 69 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7762 (tm-30) REVERT: RC 50 THR cc_start: 0.7985 (m) cc_final: 0.7757 (p) REVERT: RC 54 LYS cc_start: 0.8662 (tttt) cc_final: 0.8312 (mtpp) REVERT: RC 67 VAL cc_start: 0.9149 (m) cc_final: 0.8809 (p) REVERT: RD 13 LEU cc_start: 0.9237 (mt) cc_final: 0.8680 (tt) REVERT: RD 50 THR cc_start: 0.8969 (m) cc_final: 0.8504 (p) REVERT: RD 53 ILE cc_start: 0.8557 (mt) cc_final: 0.8248 (mm) REVERT: RD 56 ARG cc_start: 0.8363 (mtt90) cc_final: 0.8016 (ttm-80) REVERT: RE 42 LEU cc_start: 0.9332 (tp) cc_final: 0.9123 (tt) REVERT: RE 54 LYS cc_start: 0.9190 (tttt) cc_final: 0.8781 (tttp) REVERT: RF 38 LYS cc_start: 0.9018 (tttt) cc_final: 0.8800 (tttm) REVERT: RF 40 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6772 (mt-10) REVERT: RF 50 THR cc_start: 0.8444 (m) cc_final: 0.8152 (p) REVERT: RF 54 LYS cc_start: 0.8980 (tttt) cc_final: 0.8625 (ttpt) REVERT: RF 56 ARG cc_start: 0.7943 (mtt90) cc_final: 0.7726 (ttm-80) REVERT: RF 68 ILE cc_start: 0.8847 (tt) cc_final: 0.8627 (tp) REVERT: RF 69 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7615 (tt0) REVERT: RG 54 LYS cc_start: 0.8759 (tttt) cc_final: 0.8432 (mtpp) REVERT: RH 50 THR cc_start: 0.8863 (m) cc_final: 0.8333 (p) REVERT: RH 54 LYS cc_start: 0.8442 (tttt) cc_final: 0.7598 (ttmt) REVERT: RH 69 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6601 (tt0) REVERT: RJ 34 GLU cc_start: 0.7382 (mm-30) cc_final: 0.6550 (mp0) REVERT: RJ 37 ASP cc_start: 0.7963 (m-30) cc_final: 0.7650 (p0) REVERT: RK 40 GLU cc_start: 0.7251 (mt-10) cc_final: 0.6858 (mt-10) REVERT: RK 69 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7810 (mt-10) REVERT: SA 7 PHE cc_start: 0.8852 (p90) cc_final: 0.8199 (p90) REVERT: SA 18 ASN cc_start: 0.8038 (m-40) cc_final: 0.7796 (m-40) REVERT: SA 20 ILE cc_start: 0.8753 (mt) cc_final: 0.8294 (mt) REVERT: SA 38 LYS cc_start: 0.8647 (tttt) cc_final: 0.8335 (ttmm) REVERT: SA 50 THR cc_start: 0.8936 (m) cc_final: 0.8527 (p) REVERT: SA 54 LYS cc_start: 0.8518 (tttt) cc_final: 0.8022 (tttp) REVERT: SA 69 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8181 (mp0) REVERT: SB 14 GLU cc_start: 0.7853 (pt0) cc_final: 0.7377 (pt0) REVERT: SB 34 GLU cc_start: 0.6775 (mm-30) cc_final: 0.6424 (mp0) REVERT: SB 38 LYS cc_start: 0.8823 (tttt) cc_final: 0.8575 (ttmm) REVERT: SB 49 HIS cc_start: 0.8163 (m90) cc_final: 0.7822 (m-70) REVERT: SB 60 TYR cc_start: 0.8030 (t80) cc_final: 0.7613 (t80) REVERT: SB 69 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7723 (tm-30) REVERT: SC 50 THR cc_start: 0.8208 (m) cc_final: 0.7797 (p) REVERT: SC 54 LYS cc_start: 0.8539 (tttt) cc_final: 0.8234 (mtpp) REVERT: SD 50 THR cc_start: 0.9082 (m) cc_final: 0.8579 (p) REVERT: SD 54 LYS cc_start: 0.8511 (tttt) cc_final: 0.8185 (ttmt) REVERT: SD 56 ARG cc_start: 0.8260 (mtt90) cc_final: 0.8008 (ttm110) REVERT: SE 38 LYS cc_start: 0.8687 (tttt) cc_final: 0.8040 (tttm) REVERT: SE 50 THR cc_start: 0.8774 (m) cc_final: 0.8555 (p) REVERT: SE 54 LYS cc_start: 0.8452 (tttt) cc_final: 0.8221 (tttm) REVERT: SF 38 LYS cc_start: 0.8982 (tttt) cc_final: 0.8765 (tttt) REVERT: SF 50 THR cc_start: 0.8700 (m) cc_final: 0.8243 (p) REVERT: SF 51 SER cc_start: 0.9028 (p) cc_final: 0.8677 (m) REVERT: SF 54 LYS cc_start: 0.9068 (tttt) cc_final: 0.8809 (ttpt) REVERT: SF 68 ILE cc_start: 0.8886 (tt) cc_final: 0.8661 (tp) REVERT: SF 69 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7683 (tt0) REVERT: SG 54 LYS cc_start: 0.8787 (tttt) cc_final: 0.8363 (tttm) REVERT: SH 50 THR cc_start: 0.8922 (m) cc_final: 0.8415 (p) REVERT: SH 54 LYS cc_start: 0.8691 (tttt) cc_final: 0.8152 (ttmt) REVERT: SH 61 ILE cc_start: 0.9417 (mt) cc_final: 0.9167 (mt) REVERT: SI 8 VAL cc_start: 0.9269 (m) cc_final: 0.9034 (p) REVERT: SI 60 TYR cc_start: 0.8326 (t80) cc_final: 0.7860 (t80) REVERT: SJ 34 GLU cc_start: 0.7514 (mm-30) cc_final: 0.7020 (mp0) REVERT: SJ 37 ASP cc_start: 0.8248 (m-30) cc_final: 0.7769 (p0) REVERT: SJ 49 HIS cc_start: 0.6061 (m90) cc_final: 0.5538 (m170) REVERT: SJ 54 LYS cc_start: 0.8527 (tttt) cc_final: 0.8294 (tttm) REVERT: TA 38 LYS cc_start: 0.8765 (tttt) cc_final: 0.8381 (ttmm) REVERT: TA 50 THR cc_start: 0.8992 (m) cc_final: 0.8533 (p) REVERT: TA 53 ILE cc_start: 0.8940 (mt) cc_final: 0.8691 (mm) REVERT: TB 38 LYS cc_start: 0.8763 (tttt) cc_final: 0.8516 (ttmm) REVERT: TB 60 TYR cc_start: 0.7880 (t80) cc_final: 0.7448 (t80) REVERT: TB 69 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7508 (tm-30) REVERT: TC 50 THR cc_start: 0.8042 (m) cc_final: 0.7666 (p) REVERT: TD 13 LEU cc_start: 0.9107 (mt) cc_final: 0.8847 (mp) REVERT: TD 40 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7573 (mt-10) REVERT: TD 50 THR cc_start: 0.9172 (m) cc_final: 0.8565 (p) REVERT: TD 53 ILE cc_start: 0.8687 (mt) cc_final: 0.8331 (mm) REVERT: TD 54 LYS cc_start: 0.8652 (tttt) cc_final: 0.8290 (ttmt) REVERT: TD 56 ARG cc_start: 0.8188 (mtt90) cc_final: 0.7711 (ttm110) REVERT: TE 13 LEU cc_start: 0.9363 (mt) cc_final: 0.9129 (mp) REVERT: TE 38 LYS cc_start: 0.8903 (tttt) cc_final: 0.8699 (ttmm) REVERT: TE 54 LYS cc_start: 0.8833 (tttt) cc_final: 0.8296 (ttpt) REVERT: TE 56 ARG cc_start: 0.8318 (mtt90) cc_final: 0.8039 (mtt90) REVERT: TF 50 THR cc_start: 0.8628 (m) cc_final: 0.8381 (p) REVERT: TF 56 ARG cc_start: 0.8117 (mtt90) cc_final: 0.7891 (ttm-80) REVERT: TF 69 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7604 (tt0) REVERT: TG 54 LYS cc_start: 0.8742 (tttt) cc_final: 0.8381 (mtpp) REVERT: TH 50 THR cc_start: 0.8888 (m) cc_final: 0.8471 (p) REVERT: TH 54 LYS cc_start: 0.8590 (tttt) cc_final: 0.8106 (ttpp) REVERT: TH 69 GLU cc_start: 0.7179 (mt-10) cc_final: 0.6620 (tt0) REVERT: TI 8 VAL cc_start: 0.9490 (m) cc_final: 0.9185 (p) REVERT: TI 20 ILE cc_start: 0.9030 (mt) cc_final: 0.8699 (mt) REVERT: TI 54 LYS cc_start: 0.8603 (tttt) cc_final: 0.8158 (tttp) REVERT: TJ 34 GLU cc_start: 0.7471 (mm-30) cc_final: 0.7022 (mp0) REVERT: TK 50 THR cc_start: 0.9326 (m) cc_final: 0.8711 (t) REVERT: TK 69 GLU cc_start: 0.8738 (mt-10) cc_final: 0.8458 (mt-10) REVERT: UA 7 PHE cc_start: 0.8842 (p90) cc_final: 0.8300 (p90) REVERT: UA 18 ASN cc_start: 0.8013 (m-40) cc_final: 0.7737 (m-40) REVERT: UA 38 LYS cc_start: 0.8670 (tttt) cc_final: 0.8318 (ttmm) REVERT: UA 50 THR cc_start: 0.8927 (m) cc_final: 0.8473 (p) REVERT: UA 54 LYS cc_start: 0.8534 (tttt) cc_final: 0.8084 (tttp) REVERT: UB 38 LYS cc_start: 0.8752 (tttt) cc_final: 0.8519 (ttmm) REVERT: UB 49 HIS cc_start: 0.7650 (m90) cc_final: 0.7406 (m-70) REVERT: UC 38 LYS cc_start: 0.8836 (tttt) cc_final: 0.8602 (tttp) REVERT: UC 50 THR cc_start: 0.7905 (m) cc_final: 0.7625 (p) REVERT: UC 54 LYS cc_start: 0.8698 (tttt) cc_final: 0.8298 (mtpp) REVERT: UC 58 LYS cc_start: 0.8733 (tttp) cc_final: 0.8474 (tptt) REVERT: UC 67 VAL cc_start: 0.9286 (m) cc_final: 0.8905 (p) REVERT: UD 13 LEU cc_start: 0.9099 (mt) cc_final: 0.8713 (mp) REVERT: UD 36 LEU cc_start: 0.8833 (mt) cc_final: 0.8614 (mt) REVERT: UD 50 THR cc_start: 0.9269 (m) cc_final: 0.8588 (p) REVERT: UD 53 ILE cc_start: 0.8880 (mt) cc_final: 0.8466 (mm) REVERT: UE 38 LYS cc_start: 0.8684 (tttt) cc_final: 0.8295 (tttm) REVERT: UE 50 THR cc_start: 0.8555 (m) cc_final: 0.8291 (p) REVERT: UE 54 LYS cc_start: 0.8469 (tttt) cc_final: 0.8147 (tttp) REVERT: UE 56 ARG cc_start: 0.8323 (mtt90) cc_final: 0.7820 (ttm-80) REVERT: UF 51 SER cc_start: 0.8843 (p) cc_final: 0.8638 (m) REVERT: UF 69 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7541 (tt0) REVERT: UG 13 LEU cc_start: 0.8798 (mt) cc_final: 0.8521 (mp) REVERT: UG 38 LYS cc_start: 0.8916 (tttt) cc_final: 0.8680 (tttp) REVERT: UG 54 LYS cc_start: 0.8835 (tttt) cc_final: 0.8392 (tttp) REVERT: UH 20 ILE cc_start: 0.9531 (mt) cc_final: 0.9296 (mp) REVERT: UH 50 THR cc_start: 0.8730 (m) cc_final: 0.8221 (p) REVERT: UH 54 LYS cc_start: 0.8510 (tttt) cc_final: 0.8243 (ttmt) REVERT: UH 69 GLU cc_start: 0.7020 (mt-10) cc_final: 0.6793 (tp30) REVERT: UI 8 VAL cc_start: 0.9494 (m) cc_final: 0.9214 (p) REVERT: UI 54 LYS cc_start: 0.8664 (tttt) cc_final: 0.8039 (tttp) REVERT: UJ 34 GLU cc_start: 0.7319 (mm-30) cc_final: 0.7069 (mp0) REVERT: UJ 37 ASP cc_start: 0.7915 (m-30) cc_final: 0.7556 (p0) REVERT: UJ 49 HIS cc_start: 0.6679 (m90) cc_final: 0.6121 (m170) REVERT: UK 69 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8178 (mt-10) REVERT: VA 7 PHE cc_start: 0.8774 (p90) cc_final: 0.8238 (p90) REVERT: VA 18 ASN cc_start: 0.7946 (m-40) cc_final: 0.7744 (m-40) REVERT: VA 50 THR cc_start: 0.8697 (m) cc_final: 0.8155 (p) REVERT: VA 53 ILE cc_start: 0.8800 (mt) cc_final: 0.8599 (mm) REVERT: VA 54 LYS cc_start: 0.8653 (tttt) cc_final: 0.8317 (tttp) REVERT: VB 34 GLU cc_start: 0.6809 (mm-30) cc_final: 0.6583 (mp0) REVERT: VB 38 LYS cc_start: 0.8784 (tttt) cc_final: 0.8546 (ttmm) REVERT: VB 49 HIS cc_start: 0.7955 (m90) cc_final: 0.7623 (m-70) REVERT: VB 60 TYR cc_start: 0.7903 (t80) cc_final: 0.7532 (t80) REVERT: VC 50 THR cc_start: 0.8055 (m) cc_final: 0.7752 (p) REVERT: VC 54 LYS cc_start: 0.8674 (tttt) cc_final: 0.8326 (mtpp) REVERT: VC 67 VAL cc_start: 0.9234 (m) cc_final: 0.8870 (p) REVERT: VD 13 LEU cc_start: 0.9241 (mt) cc_final: 0.8628 (tt) REVERT: VD 50 THR cc_start: 0.8783 (m) cc_final: 0.8546 (p) REVERT: VE 38 LYS cc_start: 0.8800 (tttt) cc_final: 0.8545 (ttmm) REVERT: VE 54 LYS cc_start: 0.8676 (tttt) cc_final: 0.8315 (tttm) REVERT: VF 40 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7032 (mt-10) REVERT: VF 69 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7632 (tt0) REVERT: VG 38 LYS cc_start: 0.8799 (tttt) cc_final: 0.8563 (tttm) REVERT: VG 69 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7450 (mp0) REVERT: VH 50 THR cc_start: 0.8937 (m) cc_final: 0.8366 (p) REVERT: VH 69 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6657 (tt0) REVERT: VI 8 VAL cc_start: 0.9630 (m) cc_final: 0.9283 (p) REVERT: VI 54 LYS cc_start: 0.8530 (tttt) cc_final: 0.8033 (tttp) REVERT: VJ 34 GLU cc_start: 0.7437 (mm-30) cc_final: 0.6529 (mp0) REVERT: VJ 54 LYS cc_start: 0.8561 (tttt) cc_final: 0.8198 (ttpp) REVERT: VK 69 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7807 (mt-10) REVERT: WA 18 ASN cc_start: 0.7992 (m-40) cc_final: 0.7758 (m-40) REVERT: WA 20 ILE cc_start: 0.8735 (mt) cc_final: 0.8520 (mm) REVERT: WA 38 LYS cc_start: 0.8656 (tttt) cc_final: 0.8328 (ttmm) REVERT: WA 50 THR cc_start: 0.8926 (m) cc_final: 0.8434 (p) REVERT: WA 53 ILE cc_start: 0.8854 (mt) cc_final: 0.8639 (mm) REVERT: WA 54 LYS cc_start: 0.8649 (tttt) cc_final: 0.8199 (tttp) REVERT: WB 34 GLU cc_start: 0.6859 (mm-30) cc_final: 0.6653 (mp0) REVERT: WB 49 HIS cc_start: 0.7753 (m90) cc_final: 0.7417 (m-70) REVERT: WC 38 LYS cc_start: 0.8825 (tttt) cc_final: 0.8546 (ttmm) REVERT: WC 50 THR cc_start: 0.8107 (m) cc_final: 0.7836 (p) REVERT: WC 54 LYS cc_start: 0.8451 (tttt) cc_final: 0.8172 (mtpp) REVERT: WC 67 VAL cc_start: 0.9170 (m) cc_final: 0.8846 (p) REVERT: WD 38 LYS cc_start: 0.8789 (tttt) cc_final: 0.8461 (tttm) REVERT: WD 42 LEU cc_start: 0.9134 (tp) cc_final: 0.8906 (tt) REVERT: WD 50 THR cc_start: 0.9043 (m) cc_final: 0.8545 (p) REVERT: WD 53 ILE cc_start: 0.8620 (mt) cc_final: 0.8260 (mm) REVERT: WD 56 ARG cc_start: 0.8260 (mtt90) cc_final: 0.8006 (ttm110) REVERT: WE 15 ASP cc_start: 0.7741 (m-30) cc_final: 0.7490 (t0) REVERT: WE 38 LYS cc_start: 0.8734 (tttt) cc_final: 0.8348 (tttm) REVERT: WE 50 THR cc_start: 0.8182 (m) cc_final: 0.7977 (p) REVERT: WE 54 LYS cc_start: 0.8956 (tttt) cc_final: 0.8556 (tttp) REVERT: WF 40 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6814 (mt-10) REVERT: WF 56 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7964 (ttm-80) REVERT: WF 69 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7526 (tt0) REVERT: WG 54 LYS cc_start: 0.8848 (tttt) cc_final: 0.8502 (mtpp) REVERT: WH 13 LEU cc_start: 0.8650 (mt) cc_final: 0.7776 (mt) REVERT: WH 50 THR cc_start: 0.9054 (m) cc_final: 0.8665 (p) REVERT: WH 56 ARG cc_start: 0.8323 (mtt90) cc_final: 0.8098 (mtp-110) REVERT: WH 69 GLU cc_start: 0.7043 (mt-10) cc_final: 0.6628 (tt0) REVERT: WI 54 LYS cc_start: 0.8686 (tttt) cc_final: 0.8026 (tttp) REVERT: WJ 13 LEU cc_start: 0.9121 (mt) cc_final: 0.8780 (mp) REVERT: WJ 37 ASP cc_start: 0.7834 (m-30) cc_final: 0.7546 (m-30) REVERT: WJ 49 HIS cc_start: 0.6668 (m90) cc_final: 0.6066 (m170) REVERT: WK 54 LYS cc_start: 0.8930 (tttt) cc_final: 0.8456 (tttp) REVERT: XA 7 PHE cc_start: 0.8935 (p90) cc_final: 0.8539 (p90) REVERT: XA 18 ASN cc_start: 0.8065 (m-40) cc_final: 0.7717 (m-40) REVERT: XA 20 ILE cc_start: 0.8721 (mt) cc_final: 0.8217 (mt) REVERT: XA 50 THR cc_start: 0.8790 (m) cc_final: 0.8350 (p) REVERT: XA 54 LYS cc_start: 0.8521 (tttt) cc_final: 0.8116 (tttp) REVERT: XB 49 HIS cc_start: 0.7680 (m90) cc_final: 0.7357 (m-70) REVERT: XB 60 TYR cc_start: 0.7923 (t80) cc_final: 0.7535 (t80) REVERT: XC 38 LYS cc_start: 0.8820 (tttt) cc_final: 0.8467 (tttp) REVERT: XC 54 LYS cc_start: 0.8334 (tttt) cc_final: 0.8043 (mtpp) REVERT: XC 67 VAL cc_start: 0.9245 (m) cc_final: 0.8794 (p) REVERT: XD 13 LEU cc_start: 0.9156 (mt) cc_final: 0.8797 (mp) REVERT: XD 38 LYS cc_start: 0.8850 (tttt) cc_final: 0.8523 (tttm) REVERT: XD 42 LEU cc_start: 0.9318 (tp) cc_final: 0.9054 (tt) REVERT: XD 50 THR cc_start: 0.9144 (m) cc_final: 0.8670 (p) REVERT: XD 53 ILE cc_start: 0.8988 (mt) cc_final: 0.8758 (mm) REVERT: XD 54 LYS cc_start: 0.8260 (tttt) cc_final: 0.7913 (tttm) REVERT: XD 56 ARG cc_start: 0.8245 (mtt90) cc_final: 0.7903 (ttm110) REVERT: XE 15 ASP cc_start: 0.8089 (m-30) cc_final: 0.7843 (t0) REVERT: XE 38 LYS cc_start: 0.8861 (tttt) cc_final: 0.8609 (ttpp) REVERT: XE 42 LEU cc_start: 0.9580 (tp) cc_final: 0.9325 (tt) REVERT: XE 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8718 (tttm) REVERT: XF 40 GLU cc_start: 0.7298 (mt-10) cc_final: 0.6857 (mt-10) REVERT: XF 50 THR cc_start: 0.8316 (m) cc_final: 0.7816 (p) REVERT: XF 54 LYS cc_start: 0.9111 (tttt) cc_final: 0.8721 (ttpt) REVERT: XF 69 GLU cc_start: 0.8025 (mt-10) cc_final: 0.7668 (tt0) REVERT: XG 13 LEU cc_start: 0.8783 (mt) cc_final: 0.8438 (mp) REVERT: XG 38 LYS cc_start: 0.8888 (tttt) cc_final: 0.8650 (tttp) REVERT: XG 40 GLU cc_start: 0.7332 (mt-10) cc_final: 0.7065 (mt-10) REVERT: XH 50 THR cc_start: 0.8800 (m) cc_final: 0.8367 (p) REVERT: XH 54 LYS cc_start: 0.8727 (tttt) cc_final: 0.7973 (ttmt) REVERT: XI 10 ILE cc_start: 0.9489 (mt) cc_final: 0.9274 (mp) REVERT: XI 20 ILE cc_start: 0.8920 (mt) cc_final: 0.8649 (mt) REVERT: XJ 34 GLU cc_start: 0.7408 (mm-30) cc_final: 0.7000 (mp0) REVERT: XJ 37 ASP cc_start: 0.8014 (m-30) cc_final: 0.7700 (p0) REVERT: XJ 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8355 (mtpp) outliers start: 0 outliers final: 0 residues processed: 5341 average time/residue: 0.9455 time to fit residues: 8681.7932 Evaluate side-chains 3630 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3630 time to evaluate : 10.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 7.9990 chunk 1000 optimal weight: 3.9990 chunk 555 optimal weight: 0.0770 chunk 341 optimal weight: 9.9990 chunk 674 optimal weight: 2.9990 chunk 534 optimal weight: 8.9990 chunk 1034 optimal weight: 7.9990 chunk 400 optimal weight: 3.9990 chunk 629 optimal weight: 0.9980 chunk 770 optimal weight: 8.9990 chunk 1198 optimal weight: 1.9990 overall best weight: 2.0144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 62 GLN AC 49 HIS AE 49 HIS AG 62 GLN AI 62 GLN AJ 49 HIS BA 62 GLN BB 62 GLN BE 49 HIS BF 49 HIS BG 62 GLN BI 62 GLN BJ 49 HIS CB 62 GLN CE 49 HIS CG 62 GLN CI 62 GLN DB 62 GLN DE 49 HIS DF 49 HIS DG 62 GLN DI 62 GLN EB 62 GLN EC 49 HIS ED 62 GLN EE 49 HIS EG 62 GLN EI 62 GLN FB 62 GLN FC 62 GLN FE 49 HIS FG 62 GLN FI 62 GLN GA 62 GLN GB 62 GLN GC 49 HIS GD 62 GLN GE 49 HIS GG 62 GLN GI 49 HIS GI 62 GLN HB 62 GLN HG 62 GLN HI 62 GLN IB 62 GLN IE 49 HIS IF 49 HIS IG 62 GLN II 62 GLN IJ 49 HIS JC 62 GLN JD 62 GLN JE 49 HIS JG 62 GLN JI 62 GLN JJ 49 HIS KB 62 GLN KE 49 HIS KG 62 GLN KI 62 GLN KJ 62 GLN LB 62 GLN LC 49 HIS LE 49 HIS LF 49 HIS LI 62 GLN LJ 49 HIS LJ 62 GLN MB 62 GLN MC 49 HIS ME 49 HIS MF 49 HIS MG 62 GLN MI 62 GLN NB 62 GLN ND 62 GLN NE 49 HIS NG 62 GLN NI 62 GLN OB 62 GLN OC 49 HIS OG 62 GLN OI 62 GLN PB 62 GLN PE 49 HIS PG 62 GLN PI 62 GLN QB 62 GLN QG 62 GLN QI 62 GLN QJ 49 HIS RA 62 GLN RB 62 GLN RE 49 HIS RF 49 HIS RI 62 GLN SB 62 GLN SC 49 HIS SD 62 GLN SE 49 HIS SI 62 GLN TB 62 GLN TE 49 HIS TF 49 HIS TJ 49 HIS UD 62 GLN UE 49 HIS UE 62 GLN UG 62 GLN UI 62 GLN VA 62 GLN VB 62 GLN VE 49 HIS VE 62 GLN VG 62 GLN WE 49 HIS WG 62 GLN WI 62 GLN XB 62 GLN XC 62 GLN XD 62 GLN XE 49 HIS XG 62 GLN XI 62 GLN XJ 49 HIS Total number of N/Q/H flips: 125 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7980 moved from start: 0.3620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 110880 Z= 0.190 Angle : 0.503 6.347 148896 Z= 0.274 Chirality : 0.051 0.166 18216 Planarity : 0.002 0.042 18744 Dihedral : 4.087 13.847 14520 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.32 % Favored : 99.68 % Rotamer: Outliers : 4.74 % Allowed : 18.04 % Favored : 77.22 % 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: -1.63 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.94 (0.05), residues: 8712 loop : -1.03 (0.08), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISEI 49 PHE 0.025 0.001 PHEHG 7 TYR 0.021 0.004 TYRWK 60 ARG 0.010 0.001 ARGHD 56 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4619 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 4043 time to evaluate : 9.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 14 GLU cc_start: 0.8263 (pt0) cc_final: 0.7979 (tt0) REVERT: AA 37 ASP cc_start: 0.8678 (p0) cc_final: 0.7661 (p0) REVERT: AA 38 LYS cc_start: 0.8742 (tttp) cc_final: 0.8248 (ttmm) REVERT: AA 40 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6737 (mt-10) REVERT: AA 50 THR cc_start: 0.8754 (m) cc_final: 0.8182 (p) REVERT: AB 15 ASP cc_start: 0.7982 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: AB 60 TYR cc_start: 0.7704 (t80) cc_final: 0.7297 (t80) REVERT: AC 37 ASP cc_start: 0.8287 (p0) cc_final: 0.8063 (p0) REVERT: AC 40 GLU cc_start: 0.7368 (mt-10) cc_final: 0.7144 (mt-10) REVERT: AC 50 THR cc_start: 0.7925 (m) cc_final: 0.7651 (p) REVERT: AD 40 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7760 (mt-10) REVERT: AD 50 THR cc_start: 0.9134 (m) cc_final: 0.8476 (p) REVERT: AD 53 ILE cc_start: 0.8886 (mt) cc_final: 0.8510 (mm) REVERT: AD 54 LYS cc_start: 0.8520 (tttt) cc_final: 0.8274 (tttp) REVERT: AD 56 ARG cc_start: 0.8495 (mtt90) cc_final: 0.8280 (ttm-80) REVERT: AE 37 ASP cc_start: 0.8159 (p0) cc_final: 0.7940 (p0) REVERT: AE 54 LYS cc_start: 0.8768 (tttt) cc_final: 0.8328 (tttp) REVERT: AE 56 ARG cc_start: 0.8314 (mtt90) cc_final: 0.8065 (ttm-80) REVERT: AF 54 LYS cc_start: 0.8864 (tttt) cc_final: 0.8025 (mtpp) REVERT: AF 69 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7495 (tt0) REVERT: AG 13 LEU cc_start: 0.8865 (mt) cc_final: 0.8515 (mp) REVERT: AG 34 GLU cc_start: 0.6071 (mp0) cc_final: 0.5760 (mm-30) REVERT: AG 38 LYS cc_start: 0.8638 (tttt) cc_final: 0.8423 (tttp) REVERT: AG 69 GLU cc_start: 0.7430 (mp0) cc_final: 0.6741 (mp0) REVERT: AH 50 THR cc_start: 0.9077 (m) cc_final: 0.8359 (p) REVERT: AI 37 ASP cc_start: 0.8564 (p0) cc_final: 0.8336 (p0) REVERT: AI 48 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7672 (pm20) REVERT: AI 50 THR cc_start: 0.9190 (m) cc_final: 0.8791 (p) REVERT: AI 56 ARG cc_start: 0.8913 (mtp85) cc_final: 0.8592 (ttm110) REVERT: AI 60 TYR cc_start: 0.8260 (t80) cc_final: 0.8046 (t80) REVERT: AI 69 GLU cc_start: 0.7285 (mm-30) cc_final: 0.6904 (mm-30) REVERT: AJ 34 GLU cc_start: 0.7361 (mm-30) cc_final: 0.7022 (mp0) REVERT: AJ 71 GLU cc_start: 0.6599 (tp30) cc_final: 0.6388 (tp30) REVERT: BA 7 PHE cc_start: 0.8941 (p90) cc_final: 0.8718 (p90) REVERT: BA 50 THR cc_start: 0.8633 (m) cc_final: 0.8059 (p) REVERT: BA 54 LYS cc_start: 0.8410 (tttt) cc_final: 0.8128 (tttp) REVERT: BB 15 ASP cc_start: 0.8068 (OUTLIER) cc_final: 0.7677 (m-30) REVERT: BB 38 LYS cc_start: 0.8850 (tttt) cc_final: 0.8568 (ttmm) REVERT: BB 49 HIS cc_start: 0.7842 (m90) cc_final: 0.7629 (m-70) REVERT: BB 60 TYR cc_start: 0.7806 (t80) cc_final: 0.7514 (t80) REVERT: BC 14 GLU cc_start: 0.7611 (tp30) cc_final: 0.7402 (mm-30) REVERT: BC 50 THR cc_start: 0.8139 (m) cc_final: 0.7764 (p) REVERT: BD 13 LEU cc_start: 0.9209 (mt) cc_final: 0.8867 (mp) REVERT: BD 38 LYS cc_start: 0.8826 (tttt) cc_final: 0.8615 (tttt) REVERT: BD 53 ILE cc_start: 0.8996 (mt) cc_final: 0.8703 (mm) REVERT: BE 50 THR cc_start: 0.8745 (m) cc_final: 0.8413 (p) REVERT: BE 54 LYS cc_start: 0.7909 (tttt) cc_final: 0.7667 (ttmt) REVERT: BE 56 ARG cc_start: 0.8341 (mtt90) cc_final: 0.8035 (ttm-80) REVERT: BF 40 GLU cc_start: 0.7401 (mt-10) cc_final: 0.6973 (mt-10) REVERT: BF 54 LYS cc_start: 0.8970 (tttt) cc_final: 0.7997 (mtpp) REVERT: BG 13 LEU cc_start: 0.8891 (mt) cc_final: 0.8657 (mp) REVERT: BG 14 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7805 (tp30) REVERT: BG 38 LYS cc_start: 0.8712 (tttt) cc_final: 0.8497 (tttp) REVERT: BG 58 LYS cc_start: 0.7939 (tttp) cc_final: 0.7604 (ttmm) REVERT: BH 40 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7489 (mt-10) REVERT: BH 50 THR cc_start: 0.9047 (m) cc_final: 0.8341 (p) REVERT: BH 69 GLU cc_start: 0.6819 (mt-10) cc_final: 0.6406 (tt0) REVERT: BI 48 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7651 (pm20) REVERT: BI 50 THR cc_start: 0.9108 (m) cc_final: 0.8734 (p) REVERT: BI 56 ARG cc_start: 0.8940 (mtp85) cc_final: 0.8613 (ttm110) REVERT: BI 60 TYR cc_start: 0.8292 (t80) cc_final: 0.7983 (t80) REVERT: BI 69 GLU cc_start: 0.7163 (mm-30) cc_final: 0.5726 (mm-30) REVERT: BJ 34 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7008 (mp0) REVERT: CA 14 GLU cc_start: 0.8469 (pt0) cc_final: 0.8143 (tt0) REVERT: CA 40 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7219 (mt-10) REVERT: CA 50 THR cc_start: 0.8586 (m) cc_final: 0.8057 (p) REVERT: CB 15 ASP cc_start: 0.8030 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: CB 37 ASP cc_start: 0.8180 (t0) cc_final: 0.7924 (t0) REVERT: CB 38 LYS cc_start: 0.8868 (tttt) cc_final: 0.8578 (tttm) REVERT: CB 60 TYR cc_start: 0.7897 (t80) cc_final: 0.7673 (t80) REVERT: CC 50 THR cc_start: 0.8186 (m) cc_final: 0.7796 (p) REVERT: CC 71 GLU cc_start: 0.7494 (mp0) cc_final: 0.7157 (mp0) REVERT: CD 50 THR cc_start: 0.9143 (m) cc_final: 0.8329 (p) REVERT: CD 53 ILE cc_start: 0.8756 (mt) cc_final: 0.8357 (mm) REVERT: CD 54 LYS cc_start: 0.8470 (tttt) cc_final: 0.8147 (ttmt) REVERT: CE 50 THR cc_start: 0.8569 (m) cc_final: 0.8289 (p) REVERT: CE 53 ILE cc_start: 0.9210 (mt) cc_final: 0.8957 (mm) REVERT: CE 54 LYS cc_start: 0.8001 (tttt) cc_final: 0.7641 (ttpt) REVERT: CE 56 ARG cc_start: 0.8261 (mtt90) cc_final: 0.7927 (ttm-80) REVERT: CF 40 GLU cc_start: 0.7473 (mt-10) cc_final: 0.6820 (mt-10) REVERT: CF 54 LYS cc_start: 0.8818 (tttt) cc_final: 0.8052 (ttpt) REVERT: CF 68 ILE cc_start: 0.8817 (tt) cc_final: 0.8603 (tp) REVERT: CF 69 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7548 (tt0) REVERT: CG 13 LEU cc_start: 0.8892 (mt) cc_final: 0.8620 (mp) REVERT: CG 58 LYS cc_start: 0.8167 (tttp) cc_final: 0.7740 (ttmm) REVERT: CH 40 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7385 (mt-10) REVERT: CH 50 THR cc_start: 0.9080 (m) cc_final: 0.8546 (p) REVERT: CI 48 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7663 (pm20) REVERT: CI 50 THR cc_start: 0.9248 (m) cc_final: 0.8826 (p) REVERT: CI 54 LYS cc_start: 0.8557 (tttt) cc_final: 0.8003 (tttp) REVERT: CI 60 TYR cc_start: 0.8348 (t80) cc_final: 0.8015 (t80) REVERT: CJ 34 GLU cc_start: 0.7405 (mm-30) cc_final: 0.7067 (mp0) REVERT: CJ 38 LYS cc_start: 0.9091 (tptp) cc_final: 0.8867 (tptp) REVERT: DA 7 PHE cc_start: 0.8983 (p90) cc_final: 0.8766 (p90) REVERT: DA 14 GLU cc_start: 0.8507 (pt0) cc_final: 0.8196 (tt0) REVERT: DA 38 LYS cc_start: 0.8560 (tttm) cc_final: 0.8176 (ttmm) REVERT: DA 50 THR cc_start: 0.8675 (m) cc_final: 0.8117 (p) REVERT: DB 15 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7687 (m-30) REVERT: DB 60 TYR cc_start: 0.7763 (t80) cc_final: 0.7461 (t80) REVERT: DC 50 THR cc_start: 0.8045 (m) cc_final: 0.7750 (p) REVERT: DD 13 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8867 (mp) REVERT: DD 38 LYS cc_start: 0.8875 (tttt) cc_final: 0.8557 (tttp) REVERT: DD 50 THR cc_start: 0.9140 (m) cc_final: 0.8524 (p) REVERT: DD 53 ILE cc_start: 0.8977 (mt) cc_final: 0.8667 (mm) REVERT: DE 15 ASP cc_start: 0.7845 (m-30) cc_final: 0.7564 (t0) REVERT: DE 38 LYS cc_start: 0.8729 (tttt) cc_final: 0.8490 (ttpp) REVERT: DE 42 LEU cc_start: 0.9481 (tp) cc_final: 0.9231 (tt) REVERT: DE 54 LYS cc_start: 0.8351 (tttt) cc_final: 0.7985 (tttt) REVERT: DE 56 ARG cc_start: 0.8419 (mtt90) cc_final: 0.8184 (mtt-85) REVERT: DF 37 ASP cc_start: 0.8296 (OUTLIER) cc_final: 0.8006 (p0) REVERT: DF 40 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7009 (mt-10) REVERT: DF 54 LYS cc_start: 0.8990 (tttt) cc_final: 0.8667 (ttpt) REVERT: DF 69 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7568 (tt0) REVERT: DG 13 LEU cc_start: 0.8959 (mt) cc_final: 0.8569 (mp) REVERT: DG 38 LYS cc_start: 0.8764 (tttt) cc_final: 0.8389 (tttp) REVERT: DG 58 LYS cc_start: 0.7783 (tttp) cc_final: 0.7556 (ttmm) REVERT: DH 56 ARG cc_start: 0.8610 (mtp-110) cc_final: 0.8343 (ttm110) REVERT: DI 34 GLU cc_start: 0.6857 (mp0) cc_final: 0.6435 (mp0) REVERT: DI 48 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7710 (pm20) REVERT: DI 50 THR cc_start: 0.8584 (p) cc_final: 0.8378 (p) REVERT: DI 56 ARG cc_start: 0.8781 (mtp85) cc_final: 0.8174 (ttm110) REVERT: DJ 34 GLU cc_start: 0.7390 (mm-30) cc_final: 0.6995 (mp0) REVERT: DJ 40 GLU cc_start: 0.8088 (mt-10) cc_final: 0.7800 (mt-10) REVERT: EA 40 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6344 (mt-10) REVERT: EA 50 THR cc_start: 0.8563 (m) cc_final: 0.8030 (p) REVERT: EA 54 LYS cc_start: 0.8537 (tttt) cc_final: 0.8181 (tttm) REVERT: EA 69 GLU cc_start: 0.7814 (mp0) cc_final: 0.7448 (mp0) REVERT: EB 15 ASP cc_start: 0.8104 (OUTLIER) cc_final: 0.7725 (m-30) REVERT: EB 38 LYS cc_start: 0.8827 (tttt) cc_final: 0.8596 (ttmm) REVERT: EB 60 TYR cc_start: 0.7738 (t80) cc_final: 0.7281 (t80) REVERT: EC 50 THR cc_start: 0.8024 (m) cc_final: 0.7731 (p) REVERT: ED 38 LYS cc_start: 0.8774 (tttt) cc_final: 0.8544 (tttp) REVERT: ED 40 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7729 (mt-10) REVERT: ED 50 THR cc_start: 0.9202 (m) cc_final: 0.8390 (p) REVERT: ED 53 ILE cc_start: 0.9013 (mt) cc_final: 0.8674 (mm) REVERT: EE 50 THR cc_start: 0.8375 (m) cc_final: 0.8137 (p) REVERT: EE 54 LYS cc_start: 0.8779 (tttt) cc_final: 0.8305 (tttp) REVERT: EE 56 ARG cc_start: 0.8214 (mtt90) cc_final: 0.7947 (ttm-80) REVERT: EF 54 LYS cc_start: 0.8950 (tttt) cc_final: 0.8204 (mtpp) REVERT: EG 13 LEU cc_start: 0.8939 (mt) cc_final: 0.8572 (mp) REVERT: EG 38 LYS cc_start: 0.8711 (tttt) cc_final: 0.8476 (tttp) REVERT: EH 50 THR cc_start: 0.9060 (m) cc_final: 0.8504 (p) REVERT: EI 34 GLU cc_start: 0.6714 (mp0) cc_final: 0.6332 (mp0) REVERT: EI 50 THR cc_start: 0.8539 (p) cc_final: 0.8329 (p) REVERT: EI 60 TYR cc_start: 0.8340 (t80) cc_final: 0.7822 (t80) REVERT: EI 69 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6824 (mm-30) REVERT: EJ 34 GLU cc_start: 0.7342 (mm-30) cc_final: 0.7084 (mp0) REVERT: EJ 40 GLU cc_start: 0.8108 (mt-10) cc_final: 0.7250 (mt-10) REVERT: EK 54 LYS cc_start: 0.8850 (tttt) cc_final: 0.8127 (tttm) REVERT: FA 7 PHE cc_start: 0.8950 (p90) cc_final: 0.8684 (p90) REVERT: FA 14 GLU cc_start: 0.8344 (pt0) cc_final: 0.8058 (tt0) REVERT: FA 40 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6848 (mt-10) REVERT: FA 50 THR cc_start: 0.8898 (m) cc_final: 0.8425 (p) REVERT: FA 53 ILE cc_start: 0.8975 (mt) cc_final: 0.8710 (mm) REVERT: FB 15 ASP cc_start: 0.8103 (OUTLIER) cc_final: 0.7647 (m-30) REVERT: FB 38 LYS cc_start: 0.8868 (tttt) cc_final: 0.8600 (ttmm) REVERT: FB 49 HIS cc_start: 0.7303 (m90) cc_final: 0.6987 (m-70) REVERT: FB 60 TYR cc_start: 0.7783 (t80) cc_final: 0.7461 (t80) REVERT: FC 50 THR cc_start: 0.8160 (m) cc_final: 0.7790 (p) REVERT: FC 60 TYR cc_start: 0.7930 (t80) cc_final: 0.7589 (t80) REVERT: FD 40 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7726 (mt-10) REVERT: FD 50 THR cc_start: 0.9092 (m) cc_final: 0.8432 (p) REVERT: FD 53 ILE cc_start: 0.8777 (mt) cc_final: 0.8380 (mm) REVERT: FD 54 LYS cc_start: 0.8471 (tttt) cc_final: 0.8126 (ttmt) REVERT: FE 37 ASP cc_start: 0.8293 (p0) cc_final: 0.8011 (p0) REVERT: FE 50 THR cc_start: 0.8333 (m) cc_final: 0.8086 (p) REVERT: FE 54 LYS cc_start: 0.8982 (tttt) cc_final: 0.8354 (ttpt) REVERT: FE 56 ARG cc_start: 0.8515 (mtt90) cc_final: 0.8149 (mtt-85) REVERT: FF 69 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7648 (tt0) REVERT: FG 13 LEU cc_start: 0.8905 (mt) cc_final: 0.8618 (mp) REVERT: FG 69 GLU cc_start: 0.7836 (mp0) cc_final: 0.7049 (mp0) REVERT: FH 40 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7291 (mt-10) REVERT: FH 50 THR cc_start: 0.9025 (m) cc_final: 0.8444 (p) REVERT: FI 48 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: FI 50 THR cc_start: 0.8523 (p) cc_final: 0.8127 (p) REVERT: FI 54 LYS cc_start: 0.8529 (tttt) cc_final: 0.7987 (tttp) REVERT: FI 56 ARG cc_start: 0.8878 (mtp85) cc_final: 0.8537 (ttm110) REVERT: FJ 34 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7042 (mp0) REVERT: FK 60 TYR cc_start: 0.8508 (t80) cc_final: 0.8295 (t80) REVERT: GA 7 PHE cc_start: 0.8955 (p90) cc_final: 0.8647 (p90) REVERT: GA 34 GLU cc_start: 0.7395 (tp30) cc_final: 0.7163 (mm-30) REVERT: GA 40 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7564 (mt-10) REVERT: GA 49 HIS cc_start: 0.7658 (m90) cc_final: 0.7194 (m90) REVERT: GA 50 THR cc_start: 0.8542 (m) cc_final: 0.7977 (p) REVERT: GA 53 ILE cc_start: 0.8978 (mm) cc_final: 0.8755 (mm) REVERT: GA 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.8121 (tttp) REVERT: GA 69 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7748 (mp0) REVERT: GB 15 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7636 (m-30) REVERT: GB 60 TYR cc_start: 0.7747 (t80) cc_final: 0.7370 (t80) REVERT: GC 14 GLU cc_start: 0.8585 (mm-30) cc_final: 0.8251 (tp30) REVERT: GC 50 THR cc_start: 0.8303 (m) cc_final: 0.8018 (p) REVERT: GD 13 LEU cc_start: 0.9214 (mt) cc_final: 0.8744 (mp) REVERT: GD 14 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7562 (mm-30) REVERT: GD 50 THR cc_start: 0.9195 (m) cc_final: 0.8478 (p) REVERT: GD 53 ILE cc_start: 0.8913 (mt) cc_final: 0.8587 (mm) REVERT: GE 37 ASP cc_start: 0.8214 (p0) cc_final: 0.7935 (p0) REVERT: GE 50 THR cc_start: 0.8351 (m) cc_final: 0.8091 (p) REVERT: GE 54 LYS cc_start: 0.8712 (tttt) cc_final: 0.8105 (ttpt) REVERT: GF 40 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7025 (mt-10) REVERT: GF 68 ILE cc_start: 0.8860 (tt) cc_final: 0.8658 (tp) REVERT: GG 58 LYS cc_start: 0.8064 (tttp) cc_final: 0.7660 (ttmm) REVERT: GH 40 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7219 (mt-10) REVERT: GH 50 THR cc_start: 0.8983 (m) cc_final: 0.8468 (p) REVERT: GI 34 GLU cc_start: 0.6804 (mp0) cc_final: 0.6351 (mp0) REVERT: GI 48 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7700 (pm20) REVERT: GI 54 LYS cc_start: 0.8426 (tttt) cc_final: 0.7948 (tttp) REVERT: GI 56 ARG cc_start: 0.8852 (mtp85) cc_final: 0.8462 (ttm110) REVERT: GI 60 TYR cc_start: 0.8434 (t80) cc_final: 0.7976 (t80) REVERT: GJ 34 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7094 (mp0) REVERT: GJ 40 GLU cc_start: 0.7908 (mt-10) cc_final: 0.6829 (mt-10) REVERT: GK 38 LYS cc_start: 0.8876 (tptt) cc_final: 0.8571 (tptp) REVERT: HA 14 GLU cc_start: 0.8128 (pt0) cc_final: 0.7829 (tt0) REVERT: HA 37 ASP cc_start: 0.8684 (p0) cc_final: 0.7684 (p0) REVERT: HA 38 LYS cc_start: 0.8761 (tttm) cc_final: 0.8300 (ttmm) REVERT: HA 40 GLU cc_start: 0.7036 (mt-10) cc_final: 0.6710 (mt-10) REVERT: HA 50 THR cc_start: 0.8855 (m) cc_final: 0.8300 (p) REVERT: HB 15 ASP cc_start: 0.7958 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: HB 60 TYR cc_start: 0.7722 (t80) cc_final: 0.7336 (t80) REVERT: HC 14 GLU cc_start: 0.8303 (tp30) cc_final: 0.8079 (tp30) REVERT: HC 50 THR cc_start: 0.8060 (m) cc_final: 0.7704 (p) REVERT: HD 40 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7748 (mt-10) REVERT: HD 50 THR cc_start: 0.9126 (m) cc_final: 0.8397 (p) REVERT: HD 53 ILE cc_start: 0.8858 (mt) cc_final: 0.8475 (mm) REVERT: HD 54 LYS cc_start: 0.8361 (tttt) cc_final: 0.8043 (ttmt) REVERT: HE 40 GLU cc_start: 0.7334 (mt-10) cc_final: 0.6639 (mt-10) REVERT: HE 42 LEU cc_start: 0.9466 (tp) cc_final: 0.9232 (tt) REVERT: HE 54 LYS cc_start: 0.8876 (tttt) cc_final: 0.8394 (tttm) REVERT: HE 56 ARG cc_start: 0.8578 (mtt90) cc_final: 0.8320 (mtt-85) REVERT: HF 54 LYS cc_start: 0.8741 (tttt) cc_final: 0.8004 (mtpp) REVERT: HF 69 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7483 (tt0) REVERT: HG 13 LEU cc_start: 0.8821 (mt) cc_final: 0.8429 (mp) REVERT: HG 38 LYS cc_start: 0.8711 (tttt) cc_final: 0.8393 (tttp) REVERT: HH 50 THR cc_start: 0.9017 (m) cc_final: 0.8596 (p) REVERT: HH 56 ARG cc_start: 0.8183 (mtp-110) cc_final: 0.7537 (ttm-80) REVERT: HI 48 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7602 (pm20) REVERT: HI 50 THR cc_start: 0.9197 (m) cc_final: 0.8836 (p) REVERT: HI 56 ARG cc_start: 0.8934 (mtp85) cc_final: 0.8208 (ttm110) REVERT: HI 69 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6901 (mm-30) REVERT: HJ 34 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7046 (mp0) REVERT: HJ 40 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7229 (mt-10) REVERT: HJ 71 GLU cc_start: 0.6496 (tp30) cc_final: 0.6283 (tp30) REVERT: IA 50 THR cc_start: 0.8563 (m) cc_final: 0.8029 (p) REVERT: IA 54 LYS cc_start: 0.8623 (tttt) cc_final: 0.8365 (tttp) REVERT: IA 69 GLU cc_start: 0.7796 (mp0) cc_final: 0.7564 (mp0) REVERT: IB 15 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7752 (m-30) REVERT: IB 38 LYS cc_start: 0.8858 (tttt) cc_final: 0.8577 (ttmm) REVERT: IB 60 TYR cc_start: 0.7827 (t80) cc_final: 0.7537 (t80) REVERT: IC 50 THR cc_start: 0.8180 (m) cc_final: 0.7836 (p) REVERT: IC 60 TYR cc_start: 0.7695 (t80) cc_final: 0.7457 (t80) REVERT: ID 13 LEU cc_start: 0.9079 (mt) cc_final: 0.8649 (mp) REVERT: ID 40 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7580 (mt-10) REVERT: ID 50 THR cc_start: 0.9067 (m) cc_final: 0.8332 (p) REVERT: ID 53 ILE cc_start: 0.8896 (mt) cc_final: 0.8473 (mm) REVERT: ID 54 LYS cc_start: 0.8526 (tttt) cc_final: 0.8096 (tttp) REVERT: IE 34 GLU cc_start: 0.7928 (mp0) cc_final: 0.7331 (mp0) REVERT: IE 37 ASP cc_start: 0.8059 (p0) cc_final: 0.7856 (p0) REVERT: IE 50 THR cc_start: 0.8321 (m) cc_final: 0.8036 (p) REVERT: IE 54 LYS cc_start: 0.8734 (tttt) cc_final: 0.8257 (tttp) REVERT: IE 56 ARG cc_start: 0.8408 (mtt90) cc_final: 0.8191 (mtt-85) REVERT: IF 40 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6875 (mt-10) REVERT: IF 69 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7802 (tt0) REVERT: IG 13 LEU cc_start: 0.8970 (mt) cc_final: 0.8633 (mp) REVERT: IG 69 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7047 (mp0) REVERT: IH 50 THR cc_start: 0.8985 (m) cc_final: 0.8272 (p) REVERT: II 48 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7654 (pm20) REVERT: II 56 ARG cc_start: 0.8893 (mtp85) cc_final: 0.8182 (ttm110) REVERT: IJ 34 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6492 (mp0) REVERT: IK 61 ILE cc_start: 0.9091 (mt) cc_final: 0.8887 (mt) REVERT: JA 14 GLU cc_start: 0.8241 (pt0) cc_final: 0.8016 (tt0) REVERT: JA 37 ASP cc_start: 0.8660 (p0) cc_final: 0.7696 (p0) REVERT: JA 38 LYS cc_start: 0.8735 (tttp) cc_final: 0.8212 (ttmm) REVERT: JA 40 GLU cc_start: 0.6977 (mt-10) cc_final: 0.6718 (mt-10) REVERT: JA 50 THR cc_start: 0.8725 (m) cc_final: 0.8225 (p) REVERT: JB 15 ASP cc_start: 0.7967 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: JB 38 LYS cc_start: 0.8832 (tttt) cc_final: 0.8580 (ttmm) REVERT: JC 50 THR cc_start: 0.8185 (m) cc_final: 0.7882 (p) REVERT: JC 60 TYR cc_start: 0.7779 (t80) cc_final: 0.7512 (t80) REVERT: JD 13 LEU cc_start: 0.9246 (mt) cc_final: 0.8971 (mp) REVERT: JD 50 THR cc_start: 0.9178 (m) cc_final: 0.8339 (p) REVERT: JD 53 ILE cc_start: 0.8893 (mt) cc_final: 0.8502 (mm) REVERT: JE 37 ASP cc_start: 0.8058 (OUTLIER) cc_final: 0.7806 (p0) REVERT: JE 38 LYS cc_start: 0.8262 (tttt) cc_final: 0.8031 (ttmm) REVERT: JE 50 THR cc_start: 0.8665 (m) cc_final: 0.8322 (p) REVERT: JE 53 ILE cc_start: 0.9237 (mt) cc_final: 0.8946 (mm) REVERT: JE 54 LYS cc_start: 0.8800 (tttt) cc_final: 0.8088 (ttpt) REVERT: JF 40 GLU cc_start: 0.7391 (mt-10) cc_final: 0.6788 (mt-10) REVERT: JF 54 LYS cc_start: 0.8622 (tttt) cc_final: 0.8129 (mtpt) REVERT: JF 69 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7493 (tt0) REVERT: JG 38 LYS cc_start: 0.8633 (tttt) cc_final: 0.8422 (tttp) REVERT: JH 50 THR cc_start: 0.8998 (m) cc_final: 0.8483 (p) REVERT: JH 54 LYS cc_start: 0.8640 (tttt) cc_final: 0.8376 (ttmt) REVERT: JI 34 GLU cc_start: 0.6809 (mp0) cc_final: 0.6308 (mp0) REVERT: JI 48 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7306 (pm20) REVERT: JI 50 THR cc_start: 0.8944 (p) cc_final: 0.8713 (p) REVERT: JI 56 ARG cc_start: 0.8746 (mtp85) cc_final: 0.7854 (ttm110) REVERT: JI 60 TYR cc_start: 0.8220 (t80) cc_final: 0.8002 (t80) REVERT: JJ 14 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7379 (mm-30) REVERT: JJ 34 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7029 (mp0) REVERT: JJ 40 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7629 (mt-10) REVERT: KA 7 PHE cc_start: 0.8936 (p90) cc_final: 0.8673 (p90) REVERT: KA 14 GLU cc_start: 0.8183 (pt0) cc_final: 0.7937 (tt0) REVERT: KA 38 LYS cc_start: 0.8497 (tttp) cc_final: 0.8296 (ttmm) REVERT: KA 40 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6642 (mt-10) REVERT: KA 50 THR cc_start: 0.8869 (m) cc_final: 0.8355 (p) REVERT: KA 53 ILE cc_start: 0.9008 (mt) cc_final: 0.8705 (mm) REVERT: KA 54 LYS cc_start: 0.8374 (tttt) cc_final: 0.7913 (tttm) REVERT: KB 15 ASP cc_start: 0.8256 (OUTLIER) cc_final: 0.7846 (m-30) REVERT: KB 38 LYS cc_start: 0.8869 (tttt) cc_final: 0.8585 (ttmm) REVERT: KB 60 TYR cc_start: 0.7792 (t80) cc_final: 0.7453 (t80) REVERT: KC 50 THR cc_start: 0.8251 (m) cc_final: 0.7882 (p) REVERT: KD 13 LEU cc_start: 0.9108 (mt) cc_final: 0.8814 (mp) REVERT: KD 40 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7942 (mt-10) REVERT: KD 53 ILE cc_start: 0.8888 (mt) cc_final: 0.8620 (mm) REVERT: KD 54 LYS cc_start: 0.8520 (tttt) cc_final: 0.8118 (ttmt) REVERT: KE 37 ASP cc_start: 0.8133 (p0) cc_final: 0.7906 (p0) REVERT: KE 50 THR cc_start: 0.8758 (m) cc_final: 0.8406 (p) REVERT: KE 53 ILE cc_start: 0.9219 (mt) cc_final: 0.8898 (mm) REVERT: KE 54 LYS cc_start: 0.8223 (tttt) cc_final: 0.7800 (ttpt) REVERT: KF 40 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6811 (mt-10) REVERT: KF 54 LYS cc_start: 0.8735 (tttt) cc_final: 0.7815 (mtpp) REVERT: KF 69 GLU cc_start: 0.7813 (mt-10) cc_final: 0.7542 (tt0) REVERT: KG 13 LEU cc_start: 0.8584 (mt) cc_final: 0.8308 (mp) REVERT: KG 38 LYS cc_start: 0.8600 (tttt) cc_final: 0.8370 (tttp) REVERT: KG 69 GLU cc_start: 0.7637 (mt-10) cc_final: 0.6775 (mt-10) REVERT: KH 40 GLU cc_start: 0.7608 (mt-10) cc_final: 0.7247 (mt-10) REVERT: KH 50 THR cc_start: 0.9021 (m) cc_final: 0.8267 (p) REVERT: KH 56 ARG cc_start: 0.8627 (mtp85) cc_final: 0.8159 (ttm110) REVERT: KH 69 GLU cc_start: 0.6892 (tp30) cc_final: 0.6443 (tp30) REVERT: KI 14 GLU cc_start: 0.8442 (mm-30) cc_final: 0.8178 (mm-30) REVERT: KI 54 LYS cc_start: 0.8791 (tttt) cc_final: 0.8013 (tttp) REVERT: KJ 34 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6719 (mp0) REVERT: LA 7 PHE cc_start: 0.9060 (p90) cc_final: 0.8786 (p90) REVERT: LA 34 GLU cc_start: 0.7649 (tp30) cc_final: 0.7319 (mm-30) REVERT: LA 50 THR cc_start: 0.9009 (m) cc_final: 0.8562 (p) REVERT: LA 53 ILE cc_start: 0.8972 (mt) cc_final: 0.8715 (mm) REVERT: LB 60 TYR cc_start: 0.7767 (t80) cc_final: 0.7467 (t80) REVERT: LC 50 THR cc_start: 0.7869 (m) cc_final: 0.7546 (p) REVERT: LC 71 GLU cc_start: 0.7522 (mp0) cc_final: 0.7170 (mp0) REVERT: LD 13 LEU cc_start: 0.9168 (mt) cc_final: 0.8813 (mp) REVERT: LD 14 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7727 (mm-30) REVERT: LD 50 THR cc_start: 0.9094 (m) cc_final: 0.8455 (p) REVERT: LD 53 ILE cc_start: 0.8979 (mt) cc_final: 0.8639 (mm) REVERT: LE 13 LEU cc_start: 0.9348 (mt) cc_final: 0.9015 (mm) REVERT: LE 34 GLU cc_start: 0.7730 (mp0) cc_final: 0.7072 (mp0) REVERT: LE 37 ASP cc_start: 0.8147 (p0) cc_final: 0.7851 (p0) REVERT: LE 54 LYS cc_start: 0.8732 (tttt) cc_final: 0.8261 (tttp) REVERT: LE 56 ARG cc_start: 0.8520 (mtt90) cc_final: 0.8264 (mtt-85) REVERT: LF 54 LYS cc_start: 0.8948 (tttt) cc_final: 0.7991 (mtpp) REVERT: LF 56 ARG cc_start: 0.7972 (mtt90) cc_final: 0.7561 (ttm-80) REVERT: LF 69 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7576 (tt0) REVERT: LH 15 ASP cc_start: 0.7908 (p0) cc_final: 0.7628 (p0) REVERT: LH 50 THR cc_start: 0.9024 (m) cc_final: 0.8495 (p) REVERT: LH 56 ARG cc_start: 0.8068 (mtp-110) cc_final: 0.7351 (ttm-80) REVERT: LI 50 THR cc_start: 0.8631 (p) cc_final: 0.8265 (p) REVERT: LI 56 ARG cc_start: 0.8884 (mtp85) cc_final: 0.8148 (ttm110) REVERT: LJ 34 GLU cc_start: 0.7377 (mm-30) cc_final: 0.7059 (mp0) REVERT: LJ 69 GLU cc_start: 0.8571 (mm-30) cc_final: 0.8277 (mm-30) REVERT: MA 40 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6735 (mt-10) REVERT: MA 50 THR cc_start: 0.8946 (m) cc_final: 0.8443 (p) REVERT: MA 53 ILE cc_start: 0.9061 (mt) cc_final: 0.8760 (mm) REVERT: MA 54 LYS cc_start: 0.8319 (tttt) cc_final: 0.7885 (tttm) REVERT: MB 15 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7748 (m-30) REVERT: MB 38 LYS cc_start: 0.8875 (tttt) cc_final: 0.8599 (ttmm) REVERT: MB 60 TYR cc_start: 0.7782 (t80) cc_final: 0.7474 (t80) REVERT: MC 50 THR cc_start: 0.8084 (m) cc_final: 0.7705 (p) REVERT: MC 71 GLU cc_start: 0.7376 (mp0) cc_final: 0.7050 (mp0) REVERT: MD 13 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8896 (mp) REVERT: MD 40 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7798 (mt-10) REVERT: MD 50 THR cc_start: 0.9204 (m) cc_final: 0.8390 (p) REVERT: MD 53 ILE cc_start: 0.8909 (mt) cc_final: 0.8522 (mm) REVERT: MD 54 LYS cc_start: 0.8477 (tttt) cc_final: 0.8102 (ttmt) REVERT: ME 37 ASP cc_start: 0.8236 (p0) cc_final: 0.6527 (p0) REVERT: ME 38 LYS cc_start: 0.8769 (tttt) cc_final: 0.8081 (ttpp) REVERT: ME 50 THR cc_start: 0.8693 (m) cc_final: 0.8324 (p) REVERT: ME 53 ILE cc_start: 0.9253 (mt) cc_final: 0.8966 (mm) REVERT: ME 54 LYS cc_start: 0.8808 (tttt) cc_final: 0.8354 (tttp) REVERT: ME 56 ARG cc_start: 0.8337 (mtt90) cc_final: 0.7964 (ttm-80) REVERT: MF 40 GLU cc_start: 0.7303 (mt-10) cc_final: 0.6886 (mt-10) REVERT: MF 54 LYS cc_start: 0.8673 (tttt) cc_final: 0.7706 (mtpp) REVERT: MF 68 ILE cc_start: 0.8835 (tt) cc_final: 0.8631 (tp) REVERT: MG 13 LEU cc_start: 0.8917 (mt) cc_final: 0.8363 (mp) REVERT: MG 69 GLU cc_start: 0.7372 (mp0) cc_final: 0.6750 (mp0) REVERT: MH 40 GLU cc_start: 0.7565 (mt-10) cc_final: 0.7211 (mt-10) REVERT: MH 50 THR cc_start: 0.9017 (m) cc_final: 0.8484 (p) REVERT: MI 20 ILE cc_start: 0.8796 (mt) cc_final: 0.8431 (mt) REVERT: MI 34 GLU cc_start: 0.6869 (mp0) cc_final: 0.6454 (mp0) REVERT: MI 54 LYS cc_start: 0.8547 (tttt) cc_final: 0.7984 (tttp) REVERT: MI 60 TYR cc_start: 0.8463 (t80) cc_final: 0.8093 (t80) REVERT: MJ 34 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7089 (mp0) REVERT: MK 61 ILE cc_start: 0.9119 (mt) cc_final: 0.8863 (mt) REVERT: NA 14 GLU cc_start: 0.8204 (pt0) cc_final: 0.7922 (tt0) REVERT: NA 38 LYS cc_start: 0.8679 (tttp) cc_final: 0.8203 (ttmm) REVERT: NA 50 THR cc_start: 0.8983 (m) cc_final: 0.8528 (p) REVERT: NA 53 ILE cc_start: 0.9089 (mt) cc_final: 0.8838 (mm) REVERT: NB 15 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7663 (m-30) REVERT: NB 60 TYR cc_start: 0.7725 (t80) cc_final: 0.7399 (t80) REVERT: NC 14 GLU cc_start: 0.8444 (tp30) cc_final: 0.8152 (tp30) REVERT: NC 50 THR cc_start: 0.8175 (m) cc_final: 0.7909 (p) REVERT: ND 13 LEU cc_start: 0.9079 (mt) cc_final: 0.8871 (mp) REVERT: ND 40 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7604 (mt-10) REVERT: ND 50 THR cc_start: 0.9212 (m) cc_final: 0.8404 (p) REVERT: ND 53 ILE cc_start: 0.8981 (mt) cc_final: 0.8599 (mm) REVERT: ND 54 LYS cc_start: 0.8506 (tttt) cc_final: 0.8219 (ttmt) REVERT: NE 50 THR cc_start: 0.8333 (m) cc_final: 0.8101 (p) REVERT: NE 54 LYS cc_start: 0.8791 (tttt) cc_final: 0.8300 (tttp) REVERT: NF 54 LYS cc_start: 0.8717 (tttt) cc_final: 0.7724 (mtpp) REVERT: NF 69 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7508 (tt0) REVERT: NG 69 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7108 (mp0) REVERT: NH 50 THR cc_start: 0.9005 (m) cc_final: 0.8319 (p) REVERT: NH 69 GLU cc_start: 0.6765 (mt-10) cc_final: 0.6316 (tt0) REVERT: NH 71 GLU cc_start: 0.6235 (mp0) cc_final: 0.6011 (mp0) REVERT: NI 34 GLU cc_start: 0.6695 (mp0) cc_final: 0.6309 (mp0) REVERT: NI 56 ARG cc_start: 0.8883 (mtp85) cc_final: 0.8040 (ttm110) REVERT: NJ 34 GLU cc_start: 0.6980 (mm-30) cc_final: 0.6653 (mp0) REVERT: OA 40 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6433 (mt-10) REVERT: OA 50 THR cc_start: 0.8935 (m) cc_final: 0.8466 (p) REVERT: OA 53 ILE cc_start: 0.9055 (mt) cc_final: 0.8762 (mm) REVERT: OA 54 LYS cc_start: 0.8490 (tttt) cc_final: 0.8199 (tttp) REVERT: OB 15 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7650 (m-30) REVERT: OB 38 LYS cc_start: 0.8854 (tttt) cc_final: 0.8592 (ttmm) REVERT: OB 60 TYR cc_start: 0.7748 (t80) cc_final: 0.7453 (t80) REVERT: OC 14 GLU cc_start: 0.7885 (tp30) cc_final: 0.7649 (mm-30) REVERT: OC 38 LYS cc_start: 0.8492 (ttmm) cc_final: 0.8148 (ttpt) REVERT: OC 50 THR cc_start: 0.8222 (m) cc_final: 0.7863 (p) REVERT: OD 40 GLU cc_start: 0.8225 (mt-10) cc_final: 0.7999 (tt0) REVERT: OD 53 ILE cc_start: 0.9099 (mt) cc_final: 0.8806 (mm) REVERT: OD 69 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7618 (tt0) REVERT: OE 37 ASP cc_start: 0.8254 (p0) cc_final: 0.8053 (p0) REVERT: OE 50 THR cc_start: 0.8395 (m) cc_final: 0.8040 (p) REVERT: OE 53 ILE cc_start: 0.9233 (mt) cc_final: 0.8918 (mm) REVERT: OE 54 LYS cc_start: 0.8325 (tttt) cc_final: 0.7744 (ttpt) REVERT: OE 56 ARG cc_start: 0.8418 (mtt90) cc_final: 0.8178 (ttm-80) REVERT: OF 54 LYS cc_start: 0.8840 (tttt) cc_final: 0.8033 (mtpp) REVERT: OG 13 LEU cc_start: 0.8972 (mt) cc_final: 0.8533 (mp) REVERT: OG 38 LYS cc_start: 0.8708 (tttt) cc_final: 0.8484 (tttp) REVERT: OG 58 LYS cc_start: 0.7820 (tttp) cc_final: 0.7505 (ttmm) REVERT: OH 40 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7326 (mt-10) REVERT: OH 50 THR cc_start: 0.9069 (m) cc_final: 0.8301 (p) REVERT: OI 48 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7718 (pm20) REVERT: OI 50 THR cc_start: 0.8411 (p) cc_final: 0.8131 (p) REVERT: OI 54 LYS cc_start: 0.8348 (tttt) cc_final: 0.7906 (tttp) REVERT: OI 56 ARG cc_start: 0.8742 (mtp85) cc_final: 0.8401 (ttm110) REVERT: OJ 34 GLU cc_start: 0.6978 (mm-30) cc_final: 0.6585 (mp0) REVERT: OK 54 LYS cc_start: 0.8588 (tttt) cc_final: 0.8319 (tttp) REVERT: PA 7 PHE cc_start: 0.8957 (p90) cc_final: 0.8652 (p90) REVERT: PA 14 GLU cc_start: 0.8174 (pt0) cc_final: 0.7881 (tt0) REVERT: PA 34 GLU cc_start: 0.7457 (tp30) cc_final: 0.7129 (mm-30) REVERT: PA 40 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7407 (mt-10) REVERT: PA 50 THR cc_start: 0.8730 (m) cc_final: 0.8208 (p) REVERT: PA 54 LYS cc_start: 0.8277 (tttt) cc_final: 0.8036 (tttm) REVERT: PB 15 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7727 (m-30) REVERT: PB 38 LYS cc_start: 0.8829 (tttt) cc_final: 0.8520 (tttm) REVERT: PB 58 LYS cc_start: 0.9166 (tttp) cc_final: 0.8889 (ttmm) REVERT: PB 60 TYR cc_start: 0.7838 (t80) cc_final: 0.7576 (t80) REVERT: PC 50 THR cc_start: 0.8111 (m) cc_final: 0.7703 (p) REVERT: PC 67 VAL cc_start: 0.9148 (m) cc_final: 0.8946 (p) REVERT: PC 71 GLU cc_start: 0.7380 (mp0) cc_final: 0.6855 (mp0) REVERT: PD 13 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8889 (mp) REVERT: PD 14 GLU cc_start: 0.8159 (tp30) cc_final: 0.7895 (pt0) REVERT: PD 50 THR cc_start: 0.9150 (m) cc_final: 0.8349 (p) REVERT: PD 53 ILE cc_start: 0.8841 (mt) cc_final: 0.8445 (mm) REVERT: PE 15 ASP cc_start: 0.7934 (m-30) cc_final: 0.7676 (t0) REVERT: PE 54 LYS cc_start: 0.8544 (tttt) cc_final: 0.8001 (ttpt) REVERT: PE 56 ARG cc_start: 0.8501 (mtt90) cc_final: 0.8142 (mtt-85) REVERT: PF 37 ASP cc_start: 0.8308 (OUTLIER) cc_final: 0.8098 (p0) REVERT: PF 40 GLU cc_start: 0.7430 (mt-10) cc_final: 0.6997 (mt-10) REVERT: PF 54 LYS cc_start: 0.8698 (tttt) cc_final: 0.7810 (mtpp) REVERT: PF 68 ILE cc_start: 0.8831 (tt) cc_final: 0.8623 (tp) REVERT: PF 69 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7787 (tt0) REVERT: PG 13 LEU cc_start: 0.8987 (mt) cc_final: 0.8712 (mp) REVERT: PG 38 LYS cc_start: 0.8817 (tttm) cc_final: 0.8582 (tttp) REVERT: PG 69 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7434 (mp0) REVERT: PH 50 THR cc_start: 0.9029 (m) cc_final: 0.8246 (p) REVERT: PH 56 ARG cc_start: 0.8417 (mtp85) cc_final: 0.8158 (ttm110) REVERT: PI 50 THR cc_start: 0.8939 (m) cc_final: 0.8498 (p) REVERT: PJ 34 GLU cc_start: 0.7428 (mm-30) cc_final: 0.7060 (mp0) REVERT: PJ 38 LYS cc_start: 0.8976 (tptp) cc_final: 0.8768 (tptp) REVERT: PJ 40 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7521 (tt0) REVERT: QA 14 GLU cc_start: 0.8261 (pt0) cc_final: 0.8003 (tt0) REVERT: QA 37 ASP cc_start: 0.8714 (p0) cc_final: 0.7704 (p0) REVERT: QA 38 LYS cc_start: 0.8736 (tttp) cc_final: 0.8228 (ttmm) REVERT: QA 40 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6775 (mt-10) REVERT: QA 50 THR cc_start: 0.8778 (m) cc_final: 0.8215 (p) REVERT: QB 15 ASP cc_start: 0.8169 (OUTLIER) cc_final: 0.7783 (m-30) REVERT: QB 38 LYS cc_start: 0.8798 (tttt) cc_final: 0.8501 (ttmm) REVERT: QB 60 TYR cc_start: 0.7817 (t80) cc_final: 0.7529 (t80) REVERT: QC 49 HIS cc_start: 0.7934 (m90) cc_final: 0.7680 (t-170) REVERT: QC 50 THR cc_start: 0.8192 (m) cc_final: 0.7842 (p) REVERT: QD 13 LEU cc_start: 0.9063 (mt) cc_final: 0.8496 (mp) REVERT: QD 14 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7578 (mm-30) REVERT: QD 38 LYS cc_start: 0.8805 (tttt) cc_final: 0.8426 (tttm) REVERT: QD 53 ILE cc_start: 0.8991 (mt) cc_final: 0.8763 (mm) REVERT: QD 54 LYS cc_start: 0.8531 (tttt) cc_final: 0.8192 (ttmt) REVERT: QD 56 ARG cc_start: 0.8529 (ttm110) cc_final: 0.8291 (ttm-80) REVERT: QE 40 GLU cc_start: 0.7358 (mt-10) cc_final: 0.7057 (mt-10) REVERT: QE 50 THR cc_start: 0.7895 (m) cc_final: 0.7653 (p) REVERT: QE 53 ILE cc_start: 0.9210 (mt) cc_final: 0.8937 (mm) REVERT: QE 54 LYS cc_start: 0.8788 (tttt) cc_final: 0.8275 (tttm) REVERT: QF 54 LYS cc_start: 0.8539 (tttt) cc_final: 0.7043 (mtpt) REVERT: QF 56 ARG cc_start: 0.8154 (mtt90) cc_final: 0.7714 (ttm-80) REVERT: QG 38 LYS cc_start: 0.8936 (tttm) cc_final: 0.8709 (tttp) REVERT: QH 40 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7244 (mt-10) REVERT: QH 50 THR cc_start: 0.9027 (m) cc_final: 0.8275 (p) REVERT: QH 71 GLU cc_start: 0.6150 (mp0) cc_final: 0.5889 (mp0) REVERT: QI 48 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7619 (pm20) REVERT: QI 50 THR cc_start: 0.9263 (m) cc_final: 0.8839 (p) REVERT: QI 54 LYS cc_start: 0.8325 (tttt) cc_final: 0.7907 (tttp) REVERT: QI 56 ARG cc_start: 0.8874 (mtp85) cc_final: 0.8501 (ttm110) REVERT: QI 60 TYR cc_start: 0.8247 (t80) cc_final: 0.7945 (t80) REVERT: QI 69 GLU cc_start: 0.7144 (mm-30) cc_final: 0.6758 (mm-30) REVERT: QJ 34 GLU cc_start: 0.7407 (mm-30) cc_final: 0.7042 (mp0) REVERT: QK 37 ASP cc_start: 0.8517 (p0) cc_final: 0.8316 (p0) REVERT: QK 38 LYS cc_start: 0.8972 (tptt) cc_final: 0.8729 (tptp) REVERT: RA 7 PHE cc_start: 0.9072 (p90) cc_final: 0.8761 (p90) REVERT: RA 14 GLU cc_start: 0.8054 (pt0) cc_final: 0.7771 (tt0) REVERT: RA 40 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6917 (mt-10) REVERT: RA 50 THR cc_start: 0.8548 (m) cc_final: 0.7950 (p) REVERT: RA 54 LYS cc_start: 0.8449 (tttt) cc_final: 0.8220 (tttp) REVERT: RB 15 ASP cc_start: 0.8062 (OUTLIER) cc_final: 0.7691 (m-30) REVERT: RB 38 LYS cc_start: 0.8846 (tttt) cc_final: 0.8616 (ttmm) REVERT: RB 49 HIS cc_start: 0.7704 (m90) cc_final: 0.7486 (m-70) REVERT: RB 60 TYR cc_start: 0.7697 (t80) cc_final: 0.7312 (t80) REVERT: RC 37 ASP cc_start: 0.7901 (p0) cc_final: 0.7658 (p0) REVERT: RC 50 THR cc_start: 0.7924 (m) cc_final: 0.7700 (p) REVERT: RD 13 LEU cc_start: 0.9048 (mt) cc_final: 0.8736 (mp) REVERT: RD 40 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7623 (mt-10) REVERT: RD 50 THR cc_start: 0.9057 (m) cc_final: 0.8413 (p) REVERT: RD 53 ILE cc_start: 0.8908 (mt) cc_final: 0.8525 (mm) REVERT: RE 34 GLU cc_start: 0.7768 (mp0) cc_final: 0.7538 (mp0) REVERT: RE 37 ASP cc_start: 0.8281 (p0) cc_final: 0.8037 (p0) REVERT: RE 42 LEU cc_start: 0.9307 (tp) cc_final: 0.9101 (tt) REVERT: RE 54 LYS cc_start: 0.8847 (tttt) cc_final: 0.8338 (tttp) REVERT: RE 56 ARG cc_start: 0.8525 (mtt90) cc_final: 0.8313 (mtt-85) REVERT: RF 14 GLU cc_start: 0.8475 (mm-30) cc_final: 0.8078 (mm-30) REVERT: RF 37 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7540 (p0) REVERT: RF 40 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6959 (mt-10) REVERT: RF 56 ARG cc_start: 0.8028 (mtt90) cc_final: 0.7821 (ttm-80) REVERT: RF 69 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7514 (tt0) REVERT: RG 69 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7620 (mp0) REVERT: RH 40 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7252 (mt-10) REVERT: RH 50 THR cc_start: 0.8968 (m) cc_final: 0.8419 (p) REVERT: RH 56 ARG cc_start: 0.8423 (mtp-110) cc_final: 0.8083 (ttm110) REVERT: RI 13 LEU cc_start: 0.8786 (mt) cc_final: 0.8379 (mt) REVERT: RI 54 LYS cc_start: 0.8286 (tttt) cc_final: 0.7835 (tttp) REVERT: RI 56 ARG cc_start: 0.8885 (mtp85) cc_final: 0.8471 (ttm110) REVERT: RI 69 GLU cc_start: 0.7644 (mp0) cc_final: 0.7232 (mm-30) REVERT: RJ 34 GLU cc_start: 0.7421 (mm-30) cc_final: 0.6647 (mp0) REVERT: RJ 37 ASP cc_start: 0.7947 (m-30) cc_final: 0.7602 (p0) REVERT: SA 7 PHE cc_start: 0.8948 (p90) cc_final: 0.8631 (p90) REVERT: SA 14 GLU cc_start: 0.8371 (pt0) cc_final: 0.8107 (tt0) REVERT: SA 40 GLU cc_start: 0.7016 (mt-10) cc_final: 0.6659 (mt-10) REVERT: SA 50 THR cc_start: 0.8726 (m) cc_final: 0.8147 (p) REVERT: SB 15 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7811 (m-30) REVERT: SB 38 LYS cc_start: 0.8889 (tttt) cc_final: 0.8586 (tttm) REVERT: SB 60 TYR cc_start: 0.7855 (t80) cc_final: 0.7578 (t80) REVERT: SC 38 LYS cc_start: 0.8474 (ttmm) cc_final: 0.8199 (tttm) REVERT: SC 50 THR cc_start: 0.8016 (m) cc_final: 0.7723 (p) REVERT: SD 13 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8638 (mp) REVERT: SD 14 GLU cc_start: 0.8123 (tp30) cc_final: 0.7789 (mm-30) REVERT: SD 50 THR cc_start: 0.9110 (m) cc_final: 0.8316 (p) REVERT: SD 53 ILE cc_start: 0.8926 (mt) cc_final: 0.8582 (mm) REVERT: SE 37 ASP cc_start: 0.8155 (p0) cc_final: 0.7760 (p0) REVERT: SE 50 THR cc_start: 0.8640 (m) cc_final: 0.8419 (p) REVERT: SE 54 LYS cc_start: 0.8487 (tttt) cc_final: 0.7953 (ttpt) REVERT: SF 40 GLU cc_start: 0.7486 (mt-10) cc_final: 0.6884 (mt-10) REVERT: SF 54 LYS cc_start: 0.8724 (tttt) cc_final: 0.8002 (ttpt) REVERT: SG 69 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: SH 50 THR cc_start: 0.9047 (m) cc_final: 0.8533 (p) REVERT: SH 56 ARG cc_start: 0.8247 (mtp-110) cc_final: 0.7975 (ttm110) REVERT: SJ 14 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7438 (mp0) REVERT: SJ 34 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7128 (mp0) REVERT: TA 34 GLU cc_start: 0.7552 (tp30) cc_final: 0.7333 (mm-30) REVERT: TA 50 THR cc_start: 0.8953 (m) cc_final: 0.8452 (p) REVERT: TA 53 ILE cc_start: 0.9029 (mt) cc_final: 0.8768 (mm) REVERT: TB 15 ASP cc_start: 0.7798 (OUTLIER) cc_final: 0.7373 (m-30) REVERT: TB 38 LYS cc_start: 0.8837 (tttt) cc_final: 0.8581 (ttmm) REVERT: TB 60 TYR cc_start: 0.7710 (t80) cc_final: 0.7301 (t80) REVERT: TC 50 THR cc_start: 0.8134 (m) cc_final: 0.7798 (p) REVERT: TD 13 LEU cc_start: 0.9186 (mt) cc_final: 0.8803 (mp) REVERT: TD 14 GLU cc_start: 0.7903 (mm-30) cc_final: 0.7610 (mm-30) REVERT: TD 38 LYS cc_start: 0.8503 (tttt) cc_final: 0.8207 (tptt) REVERT: TD 50 THR cc_start: 0.9169 (m) cc_final: 0.8389 (p) REVERT: TD 53 ILE cc_start: 0.9003 (mt) cc_final: 0.8702 (mm) REVERT: TE 37 ASP cc_start: 0.8338 (p0) cc_final: 0.7606 (p0) REVERT: TE 38 LYS cc_start: 0.8736 (tttt) cc_final: 0.8463 (ttmm) REVERT: TE 54 LYS cc_start: 0.8089 (tttt) cc_final: 0.7768 (ttpt) REVERT: TF 37 ASP cc_start: 0.8353 (OUTLIER) cc_final: 0.8022 (p0) REVERT: TF 40 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7023 (mt-10) REVERT: TF 56 ARG cc_start: 0.8075 (mtt90) cc_final: 0.7857 (ttm-80) REVERT: TF 69 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7489 (tt0) REVERT: TG 13 LEU cc_start: 0.8963 (mt) cc_final: 0.8547 (mp) REVERT: TG 40 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7281 (mt-10) REVERT: TG 58 LYS cc_start: 0.7795 (tttp) cc_final: 0.7587 (ttmm) REVERT: TH 40 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7343 (mt-10) REVERT: TH 50 THR cc_start: 0.9031 (m) cc_final: 0.8283 (p) REVERT: TI 34 GLU cc_start: 0.6746 (mp0) cc_final: 0.6426 (mp0) REVERT: TI 50 THR cc_start: 0.8491 (p) cc_final: 0.8240 (p) REVERT: TI 54 LYS cc_start: 0.8446 (tttt) cc_final: 0.7828 (tttp) REVERT: TI 56 ARG cc_start: 0.8922 (mtp85) cc_final: 0.8551 (ttm110) REVERT: TI 69 GLU cc_start: 0.7638 (mp0) cc_final: 0.7238 (mm-30) REVERT: TJ 34 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7041 (mp0) REVERT: TJ 69 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8281 (mm-30) REVERT: UA 14 GLU cc_start: 0.8288 (pt0) cc_final: 0.8044 (tt0) REVERT: UA 40 GLU cc_start: 0.7083 (mt-10) cc_final: 0.6746 (mt-10) REVERT: UA 50 THR cc_start: 0.8717 (m) cc_final: 0.8161 (p) REVERT: UB 49 HIS cc_start: 0.7738 (m90) cc_final: 0.7493 (m-70) REVERT: UC 37 ASP cc_start: 0.7936 (p0) cc_final: 0.7682 (p0) REVERT: UC 50 THR cc_start: 0.8148 (m) cc_final: 0.7815 (p) REVERT: UC 71 GLU cc_start: 0.7485 (mp0) cc_final: 0.7179 (mp0) REVERT: UD 50 THR cc_start: 0.9252 (m) cc_final: 0.8531 (p) REVERT: UD 53 ILE cc_start: 0.8995 (mt) cc_final: 0.8601 (mm) REVERT: UE 34 GLU cc_start: 0.7740 (mp0) cc_final: 0.7123 (mp0) REVERT: UE 50 THR cc_start: 0.8619 (m) cc_final: 0.8363 (p) REVERT: UE 54 LYS cc_start: 0.8309 (tttt) cc_final: 0.7853 (ttpt) REVERT: UE 56 ARG cc_start: 0.8163 (mtt90) cc_final: 0.7860 (ttm-80) REVERT: UG 13 LEU cc_start: 0.8914 (mt) cc_final: 0.8585 (mp) REVERT: UG 38 LYS cc_start: 0.8736 (tttt) cc_final: 0.8468 (tttp) REVERT: UG 58 LYS cc_start: 0.7929 (tttp) cc_final: 0.7666 (ttmm) REVERT: UG 69 GLU cc_start: 0.8393 (mm-30) cc_final: 0.7910 (mp0) REVERT: UH 15 ASP cc_start: 0.7962 (p0) cc_final: 0.7732 (p0) REVERT: UH 50 THR cc_start: 0.8904 (m) cc_final: 0.8363 (p) REVERT: UI 20 ILE cc_start: 0.8644 (mt) cc_final: 0.8440 (mt) REVERT: UI 50 THR cc_start: 0.8417 (p) cc_final: 0.8110 (p) REVERT: UI 54 LYS cc_start: 0.8393 (tttt) cc_final: 0.8054 (ttmt) REVERT: UI 56 ARG cc_start: 0.8747 (mtp85) cc_final: 0.8230 (ttm110) REVERT: UJ 34 GLU cc_start: 0.7290 (mm-30) cc_final: 0.7034 (mp0) REVERT: UJ 40 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7869 (mt-10) REVERT: VA 14 GLU cc_start: 0.8270 (pt0) cc_final: 0.8030 (tt0) REVERT: VA 34 GLU cc_start: 0.7449 (tp30) cc_final: 0.7170 (mm-30) REVERT: VA 50 THR cc_start: 0.8812 (m) cc_final: 0.8254 (p) REVERT: VA 53 ILE cc_start: 0.9034 (mt) cc_final: 0.8773 (mm) REVERT: VA 54 LYS cc_start: 0.8465 (tttt) cc_final: 0.8166 (tttp) REVERT: VB 15 ASP cc_start: 0.8075 (OUTLIER) cc_final: 0.7690 (m-30) REVERT: VB 38 LYS cc_start: 0.8825 (tttt) cc_final: 0.8582 (ttmm) REVERT: VB 60 TYR cc_start: 0.7671 (t80) cc_final: 0.7310 (t80) REVERT: VC 50 THR cc_start: 0.8044 (m) cc_final: 0.7795 (p) REVERT: VD 13 LEU cc_start: 0.9020 (mt) cc_final: 0.8797 (mp) REVERT: VD 50 THR cc_start: 0.9017 (m) cc_final: 0.8387 (p) REVERT: VD 53 ILE cc_start: 0.8849 (mt) cc_final: 0.8499 (mm) REVERT: VE 34 GLU cc_start: 0.7511 (mp0) cc_final: 0.7276 (mp0) REVERT: VE 37 ASP cc_start: 0.8280 (p0) cc_final: 0.7669 (p0) REVERT: VE 38 LYS cc_start: 0.8686 (tttt) cc_final: 0.8437 (ttmm) REVERT: VE 53 ILE cc_start: 0.9188 (mt) cc_final: 0.8984 (mm) REVERT: VE 54 LYS cc_start: 0.8735 (tttt) cc_final: 0.8300 (ttpt) REVERT: VE 56 ARG cc_start: 0.8564 (mtt90) cc_final: 0.8162 (ttm-80) REVERT: VF 40 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7339 (mt-10) REVERT: VG 38 LYS cc_start: 0.8712 (tttt) cc_final: 0.8464 (tttp) REVERT: VH 40 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7339 (mt-10) REVERT: VH 50 THR cc_start: 0.9043 (m) cc_final: 0.8517 (p) REVERT: VH 56 ARG cc_start: 0.8121 (mtp-110) cc_final: 0.7489 (ttm-80) REVERT: VI 13 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8364 (mp) REVERT: VI 34 GLU cc_start: 0.6735 (mp0) cc_final: 0.6255 (mp0) REVERT: VI 54 LYS cc_start: 0.8734 (tttt) cc_final: 0.7925 (tttp) REVERT: VI 68 ILE cc_start: 0.8836 (tp) cc_final: 0.8626 (tp) REVERT: VI 69 GLU cc_start: 0.7660 (mp0) cc_final: 0.7241 (mm-30) REVERT: VJ 34 GLU cc_start: 0.7492 (mm-30) cc_final: 0.7009 (mp0) REVERT: WA 40 GLU cc_start: 0.7075 (mt-10) cc_final: 0.6823 (mt-10) REVERT: WA 50 THR cc_start: 0.8848 (m) cc_final: 0.8347 (p) REVERT: WA 53 ILE cc_start: 0.8993 (mt) cc_final: 0.8686 (mm) REVERT: WA 54 LYS cc_start: 0.8361 (tttt) cc_final: 0.8036 (tttm) REVERT: WB 38 LYS cc_start: 0.8704 (tttp) cc_final: 0.8491 (ttmm) REVERT: WB 49 HIS cc_start: 0.8080 (m90) cc_final: 0.7848 (m-70) REVERT: WC 50 THR cc_start: 0.8141 (m) cc_final: 0.7896 (p) REVERT: WD 50 THR cc_start: 0.9110 (m) cc_final: 0.8465 (p) REVERT: WD 53 ILE cc_start: 0.8875 (mt) cc_final: 0.8539 (mm) REVERT: WD 56 ARG cc_start: 0.8555 (mtt90) cc_final: 0.8340 (ttm-80) REVERT: WE 38 LYS cc_start: 0.8564 (tttt) cc_final: 0.8214 (ttmm) REVERT: WE 50 THR cc_start: 0.8498 (m) cc_final: 0.8295 (p) REVERT: WE 54 LYS cc_start: 0.8356 (tttt) cc_final: 0.7840 (ttpt) REVERT: WE 56 ARG cc_start: 0.8420 (mtt90) cc_final: 0.8167 (mtt-85) REVERT: WF 69 GLU cc_start: 0.7715 (mt-10) cc_final: 0.7506 (tt0) REVERT: WG 13 LEU cc_start: 0.8664 (mt) cc_final: 0.8438 (mp) REVERT: WH 34 GLU cc_start: 0.7038 (mp0) cc_final: 0.6788 (mp0) REVERT: WH 50 THR cc_start: 0.8942 (m) cc_final: 0.8164 (p) REVERT: WH 69 GLU cc_start: 0.6827 (mt-10) cc_final: 0.6450 (tt0) REVERT: WI 20 ILE cc_start: 0.8614 (mt) cc_final: 0.8373 (mt) REVERT: WI 34 GLU cc_start: 0.6759 (mp0) cc_final: 0.6409 (mp0) REVERT: WI 50 THR cc_start: 0.8394 (p) cc_final: 0.8113 (p) REVERT: WI 54 LYS cc_start: 0.8337 (tttt) cc_final: 0.8028 (ttmt) REVERT: WI 56 ARG cc_start: 0.8766 (mtp85) cc_final: 0.8073 (ttm110) REVERT: WK 38 LYS cc_start: 0.8866 (tptt) cc_final: 0.8572 (tptp) REVERT: WK 54 LYS cc_start: 0.8467 (tttt) cc_final: 0.8241 (tttp) REVERT: WK 60 TYR cc_start: 0.8418 (t80) cc_final: 0.8174 (t80) REVERT: XA 7 PHE cc_start: 0.8970 (p90) cc_final: 0.8751 (p90) REVERT: XA 14 GLU cc_start: 0.8345 (pt0) cc_final: 0.8085 (tt0) REVERT: XA 37 ASP cc_start: 0.8633 (p0) cc_final: 0.7780 (p0) REVERT: XA 38 LYS cc_start: 0.8692 (tttm) cc_final: 0.8367 (ttmm) REVERT: XA 50 THR cc_start: 0.8693 (m) cc_final: 0.8093 (p) REVERT: XA 54 LYS cc_start: 0.8277 (tttt) cc_final: 0.7969 (tttp) REVERT: XB 15 ASP cc_start: 0.8042 (OUTLIER) cc_final: 0.7640 (m-30) REVERT: XB 60 TYR cc_start: 0.7724 (t80) cc_final: 0.7395 (t80) REVERT: XC 54 LYS cc_start: 0.8268 (tttt) cc_final: 0.8033 (mtpp) REVERT: XC 60 TYR cc_start: 0.7839 (t80) cc_final: 0.7540 (t80) REVERT: XD 13 LEU cc_start: 0.9088 (mt) cc_final: 0.8839 (mp) REVERT: XD 42 LEU cc_start: 0.9303 (tp) cc_final: 0.9099 (tt) REVERT: XD 50 THR cc_start: 0.9006 (m) cc_final: 0.8476 (p) REVERT: XD 53 ILE cc_start: 0.8881 (mt) cc_final: 0.8612 (mm) REVERT: XD 54 LYS cc_start: 0.8427 (tttt) cc_final: 0.8076 (ttmt) REVERT: XD 56 ARG cc_start: 0.8546 (mtt90) cc_final: 0.8198 (ttm-80) REVERT: XE 15 ASP cc_start: 0.7978 (m-30) cc_final: 0.7637 (t0) REVERT: XE 42 LEU cc_start: 0.9490 (tp) cc_final: 0.9281 (tt) REVERT: XE 54 LYS cc_start: 0.8945 (tttt) cc_final: 0.8530 (tttm) REVERT: XF 54 LYS cc_start: 0.8890 (tttt) cc_final: 0.8087 (mtpp) REVERT: XG 13 LEU cc_start: 0.8902 (mt) cc_final: 0.8636 (mp) REVERT: XG 38 LYS cc_start: 0.8724 (tttt) cc_final: 0.8418 (tttp) REVERT: XH 40 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7207 (mt-10) REVERT: XH 50 THR cc_start: 0.8936 (m) cc_final: 0.8180 (p) REVERT: XH 54 LYS cc_start: 0.8565 (tttt) cc_final: 0.8327 (ttmt) REVERT: XI 34 GLU cc_start: 0.6820 (mp0) cc_final: 0.5929 (mp0) REVERT: XI 54 LYS cc_start: 0.8531 (tttt) cc_final: 0.7858 (tttp) REVERT: XI 69 GLU cc_start: 0.7624 (mp0) cc_final: 0.7265 (mm-30) REVERT: XJ 34 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6972 (mp0) REVERT: XJ 38 LYS cc_start: 0.9068 (tptm) cc_final: 0.8834 (tptp) REVERT: XK 38 LYS cc_start: 0.8910 (tptt) cc_final: 0.8618 (tptp) REVERT: XK 60 TYR cc_start: 0.8541 (t80) cc_final: 0.8323 (t80) outliers start: 576 outliers final: 440 residues processed: 4251 average time/residue: 0.8900 time to fit residues: 6567.8669 Evaluate side-chains 4008 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 3530 time to evaluate : 9.566 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 49 HIS Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 70 SER Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 18 ASN Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 49 HIS Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 15 ASP Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 49 HIS Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 49 HIS Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 15 ASP Chi-restraints excluded: chain CF residue 37 ASP Chi-restraints excluded: chain CF residue 49 HIS Chi-restraints excluded: chain CH residue 15 ASP Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 49 HIS Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DB residue 67 VAL Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DD residue 13 LEU Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DF residue 18 ASN Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 49 HIS Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain ED residue 49 HIS Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 15 ASP Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 18 ASN Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 61 ILE Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 49 HIS Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 49 HIS Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 49 HIS Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 49 HIS Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GF residue 18 ASN Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 49 HIS Chi-restraints excluded: chain HA residue 49 HIS Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HE residue 45 GLN Chi-restraints excluded: chain HE residue 68 ILE Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 70 SER Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 49 HIS Chi-restraints excluded: chain HK residue 68 ILE Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 15 ASP Chi-restraints excluded: chain IH residue 18 ASN Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 49 HIS Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 63 THR Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 37 ASP Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 68 ILE Chi-restraints excluded: chain JF residue 37 ASP Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 70 SER Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain JK residue 49 HIS Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain KK residue 68 ILE Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 49 HIS Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MD residue 13 LEU Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 49 HIS Chi-restraints excluded: chain MF residue 70 SER Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 38 LYS Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 49 HIS Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 15 ASP Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 68 ILE Chi-restraints excluded: chain NF residue 37 ASP Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 18 ASN Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 49 HIS Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 67 VAL Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 68 ILE Chi-restraints excluded: chain OF residue 37 ASP Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 49 HIS Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PD residue 13 LEU Chi-restraints excluded: chain PD residue 49 HIS Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 45 GLN Chi-restraints excluded: chain PE residue 68 ILE Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 15 ASP Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain QA residue 49 HIS Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QF residue 47 THR Chi-restraints excluded: chain QF residue 49 HIS Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain QK residue 68 ILE Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 63 THR Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RE residue 68 ILE Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 49 HIS Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 49 HIS Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 38 LYS Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 67 VAL Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 49 HIS Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TE residue 68 ILE Chi-restraints excluded: chain TF residue 18 ASN Chi-restraints excluded: chain TF residue 37 ASP Chi-restraints excluded: chain TF residue 49 HIS Chi-restraints excluded: chain TF residue 70 SER Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 15 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain UA residue 49 HIS Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 15 ASP Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UE residue 68 ILE Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 70 SER Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 38 LYS Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UJ residue 40 GLU Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 49 HIS Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VE residue 68 ILE Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 68 ILE Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 70 SER Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 49 HIS Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 49 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 8.9990 chunk 372 optimal weight: 10.0000 chunk 997 optimal weight: 10.0000 chunk 816 optimal weight: 9.9990 chunk 330 optimal weight: 10.0000 chunk 1200 optimal weight: 10.0000 chunk 1297 optimal weight: 5.9990 chunk 1069 optimal weight: 5.9990 chunk 1190 optimal weight: 9.9990 chunk 409 optimal weight: 9.9990 chunk 963 optimal weight: 9.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AI 62 GLN BA 62 GLN BF 49 HIS BG 62 GLN BI 62 GLN CI 62 GLN DG 62 GLN DI 62 GLN EC 49 HIS ED 62 GLN EI 62 GLN FC 62 GLN FI 62 GLN GA 62 GLN GC 49 HIS GD 62 GLN GI 62 GLN HC 49 HIS HI 62 GLN HJ 62 GLN II 62 GLN JC 62 GLN JD 62 GLN JI 62 GLN KG 62 GLN KI 62 GLN LC 49 HIS LF 49 HIS LI 62 GLN LJ 62 GLN MC 49 HIS MF 49 HIS MI 62 GLN NG 62 GLN NI 62 GLN OA 62 GLN OC 49 HIS OI 62 GLN PI 62 GLN QI 62 GLN RA 62 GLN RF 49 HIS RI 62 GLN SC 49 HIS SI 62 GLN TF 49 HIS UE 62 GLN UI 62 GLN VA 62 GLN VE 62 GLN WI 62 GLN XC 62 GLN XD 62 GLN XG 62 GLN XI 62 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.4785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.060 110880 Z= 0.573 Angle : 0.691 10.680 148896 Z= 0.376 Chirality : 0.054 0.183 18216 Planarity : 0.003 0.041 18744 Dihedral : 5.095 17.086 14520 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 8.31 % Allowed : 23.86 % Favored : 67.84 % 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: -1.61 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.77 (0.05), residues: 9768 loop : -1.44 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HISUE 65 PHE 0.026 0.003 PHECD 7 TYR 0.025 0.003 TYRVF 60 ARG 0.007 0.001 ARGOK 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4651 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1009 poor density : 3642 time to evaluate : 9.592 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: AA 14 GLU cc_start: 0.8266 (pt0) cc_final: 0.8019 (tt0) REVERT: AA 37 ASP cc_start: 0.8622 (p0) cc_final: 0.8339 (p0) REVERT: AA 38 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8463 (ttmm) REVERT: AA 50 THR cc_start: 0.8881 (m) cc_final: 0.8365 (p) REVERT: AA 69 GLU cc_start: 0.8330 (mp0) cc_final: 0.8054 (mp0) REVERT: AC 13 LEU cc_start: 0.8726 (mp) cc_final: 0.8358 (mp) REVERT: AC 37 ASP cc_start: 0.8187 (p0) cc_final: 0.7770 (p0) REVERT: AC 50 THR cc_start: 0.8064 (m) cc_final: 0.7855 (p) REVERT: AD 50 THR cc_start: 0.9124 (m) cc_final: 0.8329 (p) REVERT: AD 53 ILE cc_start: 0.9103 (mt) cc_final: 0.8669 (mm) REVERT: AD 54 LYS cc_start: 0.8597 (tttt) cc_final: 0.8222 (ttmt) REVERT: AD 56 ARG cc_start: 0.8472 (mtt90) cc_final: 0.7898 (ttm110) REVERT: AE 34 GLU cc_start: 0.7907 (mp0) cc_final: 0.7696 (mp0) REVERT: AE 54 LYS cc_start: 0.8821 (tttt) cc_final: 0.8239 (ttpt) REVERT: AG 14 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8378 (tp30) REVERT: AG 58 LYS cc_start: 0.7926 (tttp) cc_final: 0.7647 (ttmm) REVERT: AH 14 GLU cc_start: 0.8376 (pt0) cc_final: 0.7999 (mm-30) REVERT: AH 40 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7090 (mt-10) REVERT: AH 69 GLU cc_start: 0.7475 (tt0) cc_final: 0.7239 (tt0) REVERT: AI 50 THR cc_start: 0.8721 (m) cc_final: 0.8305 (p) REVERT: AI 69 GLU cc_start: 0.7244 (mm-30) cc_final: 0.7001 (mm-30) REVERT: AJ 34 GLU cc_start: 0.7444 (mm-30) cc_final: 0.7010 (mp0) REVERT: BA 37 ASP cc_start: 0.8500 (p0) cc_final: 0.7790 (p0) REVERT: BA 50 THR cc_start: 0.8680 (m) cc_final: 0.8075 (p) REVERT: BA 53 ILE cc_start: 0.9053 (mm) cc_final: 0.8783 (mm) REVERT: BA 54 LYS cc_start: 0.8699 (tttt) cc_final: 0.8263 (tttp) REVERT: BB 14 GLU cc_start: 0.7008 (pt0) cc_final: 0.6783 (pt0) REVERT: BB 54 LYS cc_start: 0.8755 (tttt) cc_final: 0.8240 (tttp) REVERT: BC 14 GLU cc_start: 0.8323 (tp30) cc_final: 0.8080 (tp30) REVERT: BC 50 THR cc_start: 0.8222 (m) cc_final: 0.7812 (p) REVERT: BC 54 LYS cc_start: 0.8413 (tttt) cc_final: 0.8082 (mtpp) REVERT: BD 13 LEU cc_start: 0.9019 (mt) cc_final: 0.8765 (mp) REVERT: BD 38 LYS cc_start: 0.8950 (tttt) cc_final: 0.8583 (tptm) REVERT: BD 53 ILE cc_start: 0.9155 (mt) cc_final: 0.8824 (mm) REVERT: BE 38 LYS cc_start: 0.8715 (tttm) cc_final: 0.8436 (ttmm) REVERT: BE 50 THR cc_start: 0.8905 (m) cc_final: 0.8515 (p) REVERT: BE 54 LYS cc_start: 0.8349 (tttt) cc_final: 0.8131 (ttmt) REVERT: BE 56 ARG cc_start: 0.8478 (mtt90) cc_final: 0.8191 (ttm-80) REVERT: BF 40 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7477 (mt-10) REVERT: BG 14 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8439 (tp30) REVERT: BG 58 LYS cc_start: 0.8099 (tttp) cc_final: 0.7702 (ttmm) REVERT: BH 14 GLU cc_start: 0.8188 (pt0) cc_final: 0.7659 (mm-30) REVERT: BH 40 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7811 (mt-10) REVERT: BI 50 THR cc_start: 0.8716 (m) cc_final: 0.8309 (p) REVERT: BI 69 GLU cc_start: 0.7162 (mm-30) cc_final: 0.6960 (mm-30) REVERT: BJ 34 GLU cc_start: 0.7453 (mm-30) cc_final: 0.6994 (mp0) REVERT: CB 14 GLU cc_start: 0.7907 (pt0) cc_final: 0.7622 (pt0) REVERT: CC 40 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7542 (tt0) REVERT: CC 49 HIS cc_start: 0.6070 (t-90) cc_final: 0.5577 (t70) REVERT: CC 50 THR cc_start: 0.8200 (m) cc_final: 0.7835 (p) REVERT: CC 54 LYS cc_start: 0.8372 (tttt) cc_final: 0.8111 (mtpp) REVERT: CD 40 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7833 (tt0) REVERT: CD 50 THR cc_start: 0.9107 (m) cc_final: 0.8310 (p) REVERT: CD 53 ILE cc_start: 0.9003 (mt) cc_final: 0.8512 (mm) REVERT: CD 54 LYS cc_start: 0.8432 (tttt) cc_final: 0.7781 (ttmt) REVERT: CE 53 ILE cc_start: 0.9301 (mt) cc_final: 0.8943 (mm) REVERT: CE 56 ARG cc_start: 0.8369 (mtt90) cc_final: 0.8083 (ttm-80) REVERT: CF 54 LYS cc_start: 0.8633 (tttt) cc_final: 0.8188 (mtpp) REVERT: CF 69 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7733 (tt0) REVERT: CG 14 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8251 (tp30) REVERT: CG 40 GLU cc_start: 0.7516 (mp0) cc_final: 0.7236 (mp0) REVERT: CG 58 LYS cc_start: 0.8221 (tttp) cc_final: 0.7746 (ttmm) REVERT: CI 20 ILE cc_start: 0.8902 (OUTLIER) cc_final: 0.8566 (mt) REVERT: CI 50 THR cc_start: 0.8722 (m) cc_final: 0.8207 (p) REVERT: CJ 34 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7005 (mp0) REVERT: DA 6 ASP cc_start: 0.7211 (OUTLIER) cc_final: 0.7007 (t0) REVERT: DA 14 GLU cc_start: 0.8291 (pt0) cc_final: 0.8048 (tt0) REVERT: DA 38 LYS cc_start: 0.8643 (tttm) cc_final: 0.8310 (ttmm) REVERT: DA 50 THR cc_start: 0.8726 (m) cc_final: 0.8144 (p) REVERT: DA 53 ILE cc_start: 0.8972 (mm) cc_final: 0.8724 (mm) REVERT: DC 50 THR cc_start: 0.8151 (m) cc_final: 0.7947 (p) REVERT: DC 54 LYS cc_start: 0.8390 (tttt) cc_final: 0.8165 (mtpp) REVERT: DD 13 LEU cc_start: 0.8870 (mp) cc_final: 0.8515 (mp) REVERT: DD 14 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7861 (mm-30) REVERT: DD 38 LYS cc_start: 0.8765 (tttt) cc_final: 0.8471 (tptm) REVERT: DD 50 THR cc_start: 0.9133 (m) cc_final: 0.8323 (p) REVERT: DD 53 ILE cc_start: 0.9147 (mt) cc_final: 0.8749 (mm) REVERT: DD 54 LYS cc_start: 0.8370 (tttt) cc_final: 0.7792 (ttmt) REVERT: DE 15 ASP cc_start: 0.7909 (m-30) cc_final: 0.7653 (t0) REVERT: DE 42 LEU cc_start: 0.9425 (tp) cc_final: 0.9181 (tt) REVERT: DE 56 ARG cc_start: 0.8281 (mtt90) cc_final: 0.8000 (ttm-80) REVERT: DF 40 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7517 (mt-10) REVERT: DF 54 LYS cc_start: 0.8892 (tttt) cc_final: 0.8029 (mtpp) REVERT: DG 14 GLU cc_start: 0.8717 (mm-30) cc_final: 0.8373 (tp30) REVERT: DG 38 LYS cc_start: 0.8795 (tttt) cc_final: 0.8573 (tttt) REVERT: DG 58 LYS cc_start: 0.7864 (tttp) cc_final: 0.7514 (ttmm) REVERT: DI 65 HIS cc_start: 0.8899 (OUTLIER) cc_final: 0.8655 (m90) REVERT: DJ 34 GLU cc_start: 0.7442 (mm-30) cc_final: 0.6869 (mp0) REVERT: DJ 37 ASP cc_start: 0.7437 (p0) cc_final: 0.7175 (p0) REVERT: EA 37 ASP cc_start: 0.8347 (p0) cc_final: 0.7617 (p0) REVERT: EA 40 GLU cc_start: 0.6963 (mt-10) cc_final: 0.6207 (mp0) REVERT: EA 50 THR cc_start: 0.8656 (m) cc_final: 0.8046 (p) REVERT: EA 54 LYS cc_start: 0.8571 (tttt) cc_final: 0.8251 (tttp) REVERT: EB 14 GLU cc_start: 0.7065 (pt0) cc_final: 0.6805 (pt0) REVERT: EB 60 TYR cc_start: 0.7409 (t80) cc_final: 0.7197 (t80) REVERT: EC 50 THR cc_start: 0.8084 (m) cc_final: 0.7848 (p) REVERT: EC 54 LYS cc_start: 0.8369 (tttt) cc_final: 0.8127 (mtpp) REVERT: ED 38 LYS cc_start: 0.8425 (tttt) cc_final: 0.8077 (tptp) REVERT: ED 40 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7877 (mt-10) REVERT: ED 50 THR cc_start: 0.9081 (m) cc_final: 0.8308 (p) REVERT: ED 53 ILE cc_start: 0.9169 (mt) cc_final: 0.8711 (mm) REVERT: ED 54 LYS cc_start: 0.8517 (tttt) cc_final: 0.7959 (ttmt) REVERT: EE 37 ASP cc_start: 0.8375 (p0) cc_final: 0.8105 (p0) REVERT: EE 54 LYS cc_start: 0.8844 (tttt) cc_final: 0.8219 (ttpt) REVERT: EF 14 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7801 (mm-30) REVERT: EF 54 LYS cc_start: 0.8840 (tttt) cc_final: 0.8368 (mtpt) REVERT: EF 58 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8446 (tptm) REVERT: EG 14 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8374 (tp30) REVERT: EG 58 LYS cc_start: 0.8112 (tttp) cc_final: 0.7716 (ttmm) REVERT: EH 40 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7498 (mt-10) REVERT: EI 65 HIS cc_start: 0.8887 (OUTLIER) cc_final: 0.8602 (m90) REVERT: EJ 34 GLU cc_start: 0.7382 (mm-30) cc_final: 0.7008 (mp0) REVERT: FA 40 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6229 (mt-10) REVERT: FA 50 THR cc_start: 0.8900 (m) cc_final: 0.8449 (p) REVERT: FA 53 ILE cc_start: 0.9007 (mt) cc_final: 0.8698 (mm) REVERT: FC 13 LEU cc_start: 0.9061 (mt) cc_final: 0.8833 (mp) REVERT: FC 38 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8556 (tttp) REVERT: FC 50 THR cc_start: 0.8248 (m) cc_final: 0.7857 (p) REVERT: FC 54 LYS cc_start: 0.8391 (tttt) cc_final: 0.8108 (mtpp) REVERT: FC 60 TYR cc_start: 0.8111 (t80) cc_final: 0.7833 (t80) REVERT: FD 50 THR cc_start: 0.9021 (m) cc_final: 0.8259 (p) REVERT: FD 53 ILE cc_start: 0.9004 (mt) cc_final: 0.8535 (mm) REVERT: FD 54 LYS cc_start: 0.8393 (tttt) cc_final: 0.7825 (ttmt) REVERT: FE 50 THR cc_start: 0.8550 (m) cc_final: 0.8328 (p) REVERT: FE 54 LYS cc_start: 0.8807 (tttt) cc_final: 0.8232 (ttpt) REVERT: FF 14 GLU cc_start: 0.8282 (mm-30) cc_final: 0.8027 (mm-30) REVERT: FG 14 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8345 (tp30) REVERT: FG 58 LYS cc_start: 0.7993 (tttp) cc_final: 0.7671 (ttmm) REVERT: FG 69 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7598 (mp0) REVERT: FH 40 GLU cc_start: 0.8053 (mt-10) cc_final: 0.7811 (mt-10) REVERT: FI 50 THR cc_start: 0.7763 (p) cc_final: 0.7560 (p) REVERT: FI 65 HIS cc_start: 0.8876 (OUTLIER) cc_final: 0.8586 (m90) REVERT: FJ 34 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7020 (mp0) REVERT: FJ 69 GLU cc_start: 0.8533 (mm-30) cc_final: 0.8316 (mm-30) REVERT: FK 60 TYR cc_start: 0.8552 (t80) cc_final: 0.8351 (t80) REVERT: GA 54 LYS cc_start: 0.8637 (tttt) cc_final: 0.8223 (tttp) REVERT: GC 50 THR cc_start: 0.8256 (m) cc_final: 0.8034 (p) REVERT: GC 54 LYS cc_start: 0.8416 (tttt) cc_final: 0.8121 (mtpp) REVERT: GD 13 LEU cc_start: 0.9042 (mt) cc_final: 0.8464 (mp) REVERT: GD 38 LYS cc_start: 0.8682 (tttt) cc_final: 0.8347 (tptm) REVERT: GD 50 THR cc_start: 0.9116 (m) cc_final: 0.8317 (p) REVERT: GD 53 ILE cc_start: 0.9088 (mt) cc_final: 0.8631 (mm) REVERT: GE 37 ASP cc_start: 0.8331 (p0) cc_final: 0.8040 (p0) REVERT: GE 50 THR cc_start: 0.8596 (m) cc_final: 0.8390 (p) REVERT: GE 53 ILE cc_start: 0.9280 (mt) cc_final: 0.8959 (mm) REVERT: GE 54 LYS cc_start: 0.8498 (tttt) cc_final: 0.8173 (ttpt) REVERT: GF 40 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7551 (mt-10) REVERT: GG 14 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8433 (tp30) REVERT: GG 69 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7613 (mp0) REVERT: GJ 34 GLU cc_start: 0.7462 (mm-30) cc_final: 0.7059 (mp0) REVERT: GJ 69 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8280 (mm-30) REVERT: HA 14 GLU cc_start: 0.8316 (pt0) cc_final: 0.8056 (tt0) REVERT: HA 37 ASP cc_start: 0.8654 (p0) cc_final: 0.8387 (p0) REVERT: HA 38 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8254 (ttmm) REVERT: HA 50 THR cc_start: 0.8921 (m) cc_final: 0.8428 (p) REVERT: HB 60 TYR cc_start: 0.7541 (t80) cc_final: 0.7325 (t80) REVERT: HC 14 GLU cc_start: 0.8520 (tp30) cc_final: 0.8191 (tp30) REVERT: HC 37 ASP cc_start: 0.7871 (p0) cc_final: 0.7462 (p0) REVERT: HC 50 THR cc_start: 0.8134 (m) cc_final: 0.7833 (p) REVERT: HC 54 LYS cc_start: 0.8459 (tttt) cc_final: 0.8192 (mtpp) REVERT: HD 50 THR cc_start: 0.9040 (m) cc_final: 0.8259 (p) REVERT: HD 53 ILE cc_start: 0.9078 (mt) cc_final: 0.8611 (mm) REVERT: HD 54 LYS cc_start: 0.8432 (tttt) cc_final: 0.8115 (ttmt) REVERT: HE 42 LEU cc_start: 0.9363 (tp) cc_final: 0.9139 (tt) REVERT: HE 54 LYS cc_start: 0.8770 (tttt) cc_final: 0.8154 (ttpt) REVERT: HF 14 GLU cc_start: 0.8507 (mm-30) cc_final: 0.7979 (mm-30) REVERT: HF 54 LYS cc_start: 0.8939 (tttt) cc_final: 0.8164 (mtpp) REVERT: HF 69 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7658 (tt0) REVERT: HG 14 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8395 (tp30) REVERT: HG 34 GLU cc_start: 0.6590 (OUTLIER) cc_final: 0.6274 (mm-30) REVERT: HG 38 LYS cc_start: 0.8707 (tttt) cc_final: 0.8186 (tttt) REVERT: HG 40 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7021 (mt-10) REVERT: HG 58 LYS cc_start: 0.8171 (tttp) cc_final: 0.7698 (ttmm) REVERT: HH 56 ARG cc_start: 0.8706 (mtp-110) cc_final: 0.8341 (mtp85) REVERT: HH 71 GLU cc_start: 0.6622 (mp0) cc_final: 0.6151 (mp0) REVERT: HI 50 THR cc_start: 0.8717 (m) cc_final: 0.8263 (p) REVERT: HI 69 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6933 (mm-30) REVERT: HJ 34 GLU cc_start: 0.7468 (mm-30) cc_final: 0.6978 (mp0) REVERT: HJ 37 ASP cc_start: 0.7394 (p0) cc_final: 0.7164 (p0) REVERT: HJ 69 GLU cc_start: 0.8564 (mm-30) cc_final: 0.8277 (mm-30) REVERT: IA 37 ASP cc_start: 0.8398 (p0) cc_final: 0.7856 (p0) REVERT: IA 40 GLU cc_start: 0.6989 (mt-10) cc_final: 0.6310 (mp0) REVERT: IA 50 THR cc_start: 0.8637 (m) cc_final: 0.8005 (p) REVERT: IA 54 LYS cc_start: 0.8595 (tttt) cc_final: 0.7973 (tttp) REVERT: IB 14 GLU cc_start: 0.7508 (pt0) cc_final: 0.7111 (pt0) REVERT: IC 50 THR cc_start: 0.8210 (m) cc_final: 0.7868 (p) REVERT: IC 54 LYS cc_start: 0.8414 (tttt) cc_final: 0.8137 (mtpp) REVERT: ID 50 THR cc_start: 0.9048 (m) cc_final: 0.8313 (p) REVERT: ID 53 ILE cc_start: 0.9042 (mt) cc_final: 0.8569 (mm) REVERT: ID 54 LYS cc_start: 0.8550 (tttt) cc_final: 0.8029 (tttp) REVERT: IE 37 ASP cc_start: 0.8221 (p0) cc_final: 0.7958 (p0) REVERT: IE 54 LYS cc_start: 0.8822 (tttt) cc_final: 0.8422 (ttpt) REVERT: IE 56 ARG cc_start: 0.8412 (mtt90) cc_final: 0.8028 (ttm-80) REVERT: IF 6 ASP cc_start: 0.7619 (OUTLIER) cc_final: 0.7150 (t0) REVERT: IF 40 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7443 (mt-10) REVERT: IG 14 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8400 (tp30) REVERT: IG 40 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7272 (mt-10) REVERT: IG 58 LYS cc_start: 0.7946 (tttp) cc_final: 0.7594 (ttmm) REVERT: II 54 LYS cc_start: 0.8809 (tttt) cc_final: 0.8570 (tttt) REVERT: II 69 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6854 (mm-30) REVERT: IJ 34 GLU cc_start: 0.7531 (mm-30) cc_final: 0.6997 (mp0) REVERT: IK 40 GLU cc_start: 0.8183 (mt-10) cc_final: 0.7211 (mt-10) REVERT: JA 14 GLU cc_start: 0.8246 (pt0) cc_final: 0.8005 (tt0) REVERT: JA 38 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8455 (ttmm) REVERT: JA 50 THR cc_start: 0.8905 (m) cc_final: 0.8431 (p) REVERT: JB 14 GLU cc_start: 0.7344 (pt0) cc_final: 0.7011 (pt0) REVERT: JC 50 THR cc_start: 0.8326 (m) cc_final: 0.8079 (p) REVERT: JC 54 LYS cc_start: 0.8358 (tttt) cc_final: 0.8093 (mtpp) REVERT: JC 60 TYR cc_start: 0.7875 (t80) cc_final: 0.7522 (t80) REVERT: JD 13 LEU cc_start: 0.9150 (mt) cc_final: 0.8780 (mp) REVERT: JD 38 LYS cc_start: 0.8660 (ttmt) cc_final: 0.8275 (tptp) REVERT: JD 50 THR cc_start: 0.9116 (m) cc_final: 0.8284 (p) REVERT: JD 53 ILE cc_start: 0.9092 (mt) cc_final: 0.8587 (mm) REVERT: JE 50 THR cc_start: 0.8693 (m) cc_final: 0.8485 (p) REVERT: JE 54 LYS cc_start: 0.8838 (tttt) cc_final: 0.8417 (ttpt) REVERT: JF 14 GLU cc_start: 0.8429 (mm-30) cc_final: 0.7917 (mm-30) REVERT: JF 69 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7638 (tt0) REVERT: JG 34 GLU cc_start: 0.6608 (OUTLIER) cc_final: 0.6275 (mm-30) REVERT: JG 40 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7507 (mt-10) REVERT: JI 20 ILE cc_start: 0.8890 (OUTLIER) cc_final: 0.8543 (mt) REVERT: JI 50 THR cc_start: 0.7932 (p) cc_final: 0.7726 (p) REVERT: JJ 34 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7011 (mp0) REVERT: KA 38 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8399 (ttmm) REVERT: KA 50 THR cc_start: 0.8896 (m) cc_final: 0.8434 (p) REVERT: KA 53 ILE cc_start: 0.8943 (mt) cc_final: 0.8641 (mm) REVERT: KA 54 LYS cc_start: 0.8585 (tttt) cc_final: 0.8048 (tttp) REVERT: KA 69 GLU cc_start: 0.8384 (mp0) cc_final: 0.8068 (mp0) REVERT: KB 14 GLU cc_start: 0.7539 (pt0) cc_final: 0.7133 (pt0) REVERT: KC 50 THR cc_start: 0.8264 (m) cc_final: 0.8044 (p) REVERT: KC 54 LYS cc_start: 0.8333 (tttt) cc_final: 0.8085 (mtpp) REVERT: KD 13 LEU cc_start: 0.9157 (mt) cc_final: 0.8670 (mp) REVERT: KD 38 LYS cc_start: 0.8444 (tttt) cc_final: 0.8200 (tptm) REVERT: KD 40 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8211 (mt-10) REVERT: KD 53 ILE cc_start: 0.9067 (mt) cc_final: 0.8733 (mm) REVERT: KD 54 LYS cc_start: 0.8383 (tttt) cc_final: 0.7810 (ttmt) REVERT: KE 54 LYS cc_start: 0.8415 (tttt) cc_final: 0.8044 (ttpt) REVERT: KF 38 LYS cc_start: 0.8888 (tttt) cc_final: 0.8635 (tttm) REVERT: KF 69 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7754 (tt0) REVERT: KG 14 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8366 (tp30) REVERT: KG 40 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7485 (mt-10) REVERT: KG 58 LYS cc_start: 0.7974 (tttp) cc_final: 0.7655 (ttmm) REVERT: KH 14 GLU cc_start: 0.8155 (pt0) cc_final: 0.7832 (mm-30) REVERT: KH 69 GLU cc_start: 0.7328 (tp30) cc_final: 0.6882 (tp30) REVERT: KI 20 ILE cc_start: 0.8857 (OUTLIER) cc_final: 0.8555 (mt) REVERT: KI 65 HIS cc_start: 0.8847 (OUTLIER) cc_final: 0.8551 (m90) REVERT: KJ 34 GLU cc_start: 0.7387 (mm-30) cc_final: 0.7048 (mp0) REVERT: LA 50 THR cc_start: 0.8960 (m) cc_final: 0.8467 (p) REVERT: LA 53 ILE cc_start: 0.8936 (mt) cc_final: 0.8533 (mm) REVERT: LA 54 LYS cc_start: 0.8542 (tttt) cc_final: 0.8136 (tttp) REVERT: LB 14 GLU cc_start: 0.7417 (pt0) cc_final: 0.7108 (pt0) REVERT: LC 50 THR cc_start: 0.7927 (m) cc_final: 0.7707 (p) REVERT: LC 54 LYS cc_start: 0.8466 (tttt) cc_final: 0.8198 (mtpp) REVERT: LD 13 LEU cc_start: 0.9040 (mt) cc_final: 0.8722 (mp) REVERT: LD 38 LYS cc_start: 0.8629 (tttt) cc_final: 0.8422 (tptm) REVERT: LD 50 THR cc_start: 0.9087 (m) cc_final: 0.8306 (p) REVERT: LD 53 ILE cc_start: 0.9195 (mt) cc_final: 0.8778 (mm) REVERT: LE 54 LYS cc_start: 0.8841 (tttt) cc_final: 0.8484 (ttpt) REVERT: LE 56 ARG cc_start: 0.8421 (mtt90) cc_final: 0.7986 (ttm-80) REVERT: LF 40 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7425 (mt-10) REVERT: LF 69 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7770 (tt0) REVERT: LG 14 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8458 (tp30) REVERT: LI 54 LYS cc_start: 0.8833 (tttt) cc_final: 0.8201 (tttm) REVERT: LI 65 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8643 (m90) REVERT: LJ 34 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7014 (mp0) REVERT: LJ 38 LYS cc_start: 0.9089 (tptm) cc_final: 0.8672 (tptp) REVERT: LJ 69 GLU cc_start: 0.8506 (mm-30) cc_final: 0.8272 (mm-30) REVERT: LJ 71 GLU cc_start: 0.6514 (tp30) cc_final: 0.6261 (tp30) REVERT: MA 50 THR cc_start: 0.8956 (m) cc_final: 0.8495 (p) REVERT: MA 53 ILE cc_start: 0.8991 (mt) cc_final: 0.8658 (mm) REVERT: MA 54 LYS cc_start: 0.8521 (tttt) cc_final: 0.8025 (tttp) REVERT: MB 14 GLU cc_start: 0.7037 (pt0) cc_final: 0.6738 (pt0) REVERT: MC 14 GLU cc_start: 0.8672 (mm-30) cc_final: 0.8463 (tp30) REVERT: MC 54 LYS cc_start: 0.8355 (tttt) cc_final: 0.8084 (mtpp) REVERT: MD 50 THR cc_start: 0.9051 (m) cc_final: 0.8273 (p) REVERT: MD 53 ILE cc_start: 0.9056 (mt) cc_final: 0.8574 (mm) REVERT: MD 54 LYS cc_start: 0.8410 (tttt) cc_final: 0.7837 (ttmt) REVERT: ME 34 GLU cc_start: 0.7842 (mp0) cc_final: 0.7618 (mp0) REVERT: ME 37 ASP cc_start: 0.7701 (p0) cc_final: 0.7121 (p0) REVERT: ME 50 THR cc_start: 0.8594 (m) cc_final: 0.8353 (p) REVERT: ME 54 LYS cc_start: 0.8890 (tttt) cc_final: 0.8428 (ttpt) REVERT: MF 14 GLU cc_start: 0.8235 (mm-30) cc_final: 0.8022 (mm-30) REVERT: MF 40 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7390 (mt-10) REVERT: MF 54 LYS cc_start: 0.8572 (tttt) cc_final: 0.8007 (mtpp) REVERT: MG 14 GLU cc_start: 0.8600 (mm-30) cc_final: 0.8321 (tp30) REVERT: MG 58 LYS cc_start: 0.7948 (tttp) cc_final: 0.7639 (ttmm) REVERT: MH 40 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7851 (mt-10) REVERT: MI 20 ILE cc_start: 0.8967 (mt) cc_final: 0.8654 (mt) REVERT: MI 69 GLU cc_start: 0.7008 (tm-30) cc_final: 0.6776 (tm-30) REVERT: MJ 34 GLU cc_start: 0.7509 (mm-30) cc_final: 0.6972 (mp0) REVERT: MJ 69 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8246 (mm-30) REVERT: NA 14 GLU cc_start: 0.8283 (pt0) cc_final: 0.8039 (tt0) REVERT: NA 38 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8538 (ttmm) REVERT: NA 50 THR cc_start: 0.8974 (m) cc_final: 0.8539 (p) REVERT: NA 53 ILE cc_start: 0.9105 (mt) cc_final: 0.8809 (mm) REVERT: NB 54 LYS cc_start: 0.8806 (tttt) cc_final: 0.8148 (tttm) REVERT: NC 50 THR cc_start: 0.8342 (m) cc_final: 0.8098 (p) REVERT: NC 54 LYS cc_start: 0.8412 (tttt) cc_final: 0.8127 (mtpp) REVERT: ND 13 LEU cc_start: 0.9085 (mt) cc_final: 0.8748 (mp) REVERT: ND 40 GLU cc_start: 0.8164 (mt-10) cc_final: 0.7930 (mt-10) REVERT: ND 50 THR cc_start: 0.9108 (m) cc_final: 0.8278 (p) REVERT: ND 53 ILE cc_start: 0.9134 (mt) cc_final: 0.8665 (mm) REVERT: ND 54 LYS cc_start: 0.8419 (tttt) cc_final: 0.8044 (ttmt) REVERT: NE 37 ASP cc_start: 0.8581 (p0) cc_final: 0.8348 (p0) REVERT: NE 50 THR cc_start: 0.8658 (m) cc_final: 0.8440 (p) REVERT: NE 54 LYS cc_start: 0.8824 (tttt) cc_final: 0.8332 (ttpt) REVERT: NF 14 GLU cc_start: 0.8272 (mm-30) cc_final: 0.8040 (mp0) REVERT: NF 54 LYS cc_start: 0.8878 (tttt) cc_final: 0.8257 (mtpt) REVERT: NF 69 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7632 (tt0) REVERT: NG 34 GLU cc_start: 0.6376 (mp0) cc_final: 0.6102 (mm-30) REVERT: NG 38 LYS cc_start: 0.8724 (tttm) cc_final: 0.8135 (tptm) REVERT: NG 40 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7476 (mt-10) REVERT: NG 58 LYS cc_start: 0.7903 (tttp) cc_final: 0.7649 (ttmm) REVERT: NG 69 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7610 (mp0) REVERT: NH 40 GLU cc_start: 0.8160 (mt-10) cc_final: 0.7949 (tt0) REVERT: NH 56 ARG cc_start: 0.8724 (mtp-110) cc_final: 0.8237 (ptp-110) REVERT: NH 69 GLU cc_start: 0.6932 (mt-10) cc_final: 0.6442 (tt0) REVERT: NH 71 GLU cc_start: 0.7089 (mp0) cc_final: 0.6637 (mp0) REVERT: NJ 34 GLU cc_start: 0.7407 (mm-30) cc_final: 0.7046 (mp0) REVERT: OA 37 ASP cc_start: 0.8323 (p0) cc_final: 0.7796 (p0) REVERT: OA 40 GLU cc_start: 0.6948 (mt-10) cc_final: 0.6382 (mp0) REVERT: OA 50 THR cc_start: 0.8892 (m) cc_final: 0.8428 (p) REVERT: OA 53 ILE cc_start: 0.9064 (mt) cc_final: 0.8737 (mm) REVERT: OA 54 LYS cc_start: 0.8541 (tttt) cc_final: 0.8162 (tttp) REVERT: OB 14 GLU cc_start: 0.7021 (pt0) cc_final: 0.6806 (pt0) REVERT: OC 14 GLU cc_start: 0.8350 (tp30) cc_final: 0.8105 (tp30) REVERT: OC 50 THR cc_start: 0.7979 (m) cc_final: 0.7765 (p) REVERT: OC 54 LYS cc_start: 0.8411 (tttt) cc_final: 0.8148 (mtpp) REVERT: OD 38 LYS cc_start: 0.8357 (tttt) cc_final: 0.8082 (tptm) REVERT: OD 40 GLU cc_start: 0.8395 (mt-10) cc_final: 0.7957 (mt-10) REVERT: OD 53 ILE cc_start: 0.9157 (mt) cc_final: 0.8830 (mm) REVERT: OE 54 LYS cc_start: 0.8572 (tttt) cc_final: 0.8073 (tttm) REVERT: OF 14 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7911 (mm-30) REVERT: OF 54 LYS cc_start: 0.8834 (tttt) cc_final: 0.8510 (ttpt) REVERT: OG 14 GLU cc_start: 0.8692 (mm-30) cc_final: 0.8413 (tp30) REVERT: OG 69 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7638 (mp0) REVERT: OH 40 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7811 (mt-10) REVERT: OI 20 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8413 (mt) REVERT: OI 50 THR cc_start: 0.7960 (p) cc_final: 0.7734 (p) REVERT: OJ 34 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7031 (mp0) REVERT: OJ 40 GLU cc_start: 0.7583 (mp0) cc_final: 0.7371 (mp0) REVERT: PA 6 ASP cc_start: 0.7164 (OUTLIER) cc_final: 0.6961 (t0) REVERT: PA 50 THR cc_start: 0.8711 (m) cc_final: 0.8138 (p) REVERT: PA 53 ILE cc_start: 0.8915 (mm) cc_final: 0.8668 (mm) REVERT: PA 54 LYS cc_start: 0.8390 (tttt) cc_final: 0.8110 (tttp) REVERT: PB 14 GLU cc_start: 0.7874 (pt0) cc_final: 0.7467 (pt0) REVERT: PC 40 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7497 (tt0) REVERT: PC 49 HIS cc_start: 0.6111 (t-90) cc_final: 0.5645 (t70) REVERT: PC 50 THR cc_start: 0.8206 (m) cc_final: 0.7827 (p) REVERT: PC 54 LYS cc_start: 0.8361 (tttt) cc_final: 0.8087 (mtpp) REVERT: PD 50 THR cc_start: 0.9014 (m) cc_final: 0.8282 (p) REVERT: PD 53 ILE cc_start: 0.9007 (mt) cc_final: 0.8514 (mm) REVERT: PD 54 LYS cc_start: 0.8407 (tttt) cc_final: 0.8186 (tttt) REVERT: PE 38 LYS cc_start: 0.8911 (ttpp) cc_final: 0.8391 (ttpt) REVERT: PE 54 LYS cc_start: 0.8458 (tttt) cc_final: 0.8184 (ttpt) REVERT: PF 40 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7449 (mt-10) REVERT: PG 14 GLU cc_start: 0.8561 (mm-30) cc_final: 0.8347 (tp30) REVERT: PI 50 THR cc_start: 0.8585 (m) cc_final: 0.8210 (p) REVERT: PI 65 HIS cc_start: 0.8856 (OUTLIER) cc_final: 0.8600 (m90) REVERT: PJ 34 GLU cc_start: 0.7460 (mm-30) cc_final: 0.7027 (mp0) REVERT: QA 14 GLU cc_start: 0.8142 (pt0) cc_final: 0.7921 (tt0) REVERT: QA 37 ASP cc_start: 0.8618 (p0) cc_final: 0.8314 (p0) REVERT: QA 38 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8512 (ttmm) REVERT: QA 50 THR cc_start: 0.8824 (m) cc_final: 0.8235 (p) REVERT: QB 14 GLU cc_start: 0.7513 (pt0) cc_final: 0.7116 (pt0) REVERT: QC 50 THR cc_start: 0.8282 (m) cc_final: 0.8035 (p) REVERT: QD 13 LEU cc_start: 0.9022 (mt) cc_final: 0.8792 (mp) REVERT: QD 38 LYS cc_start: 0.8437 (tttt) cc_final: 0.8115 (tptp) REVERT: QD 53 ILE cc_start: 0.9106 (mt) cc_final: 0.8875 (mt) REVERT: QD 54 LYS cc_start: 0.8780 (tttt) cc_final: 0.8291 (ttpt) REVERT: QE 34 GLU cc_start: 0.7952 (mp0) cc_final: 0.7518 (mp0) REVERT: QE 37 ASP cc_start: 0.8389 (p0) cc_final: 0.8033 (p0) REVERT: QE 50 THR cc_start: 0.8303 (m) cc_final: 0.8046 (p) REVERT: QE 54 LYS cc_start: 0.8831 (tttt) cc_final: 0.8355 (ttpt) REVERT: QF 54 LYS cc_start: 0.8812 (tttt) cc_final: 0.8571 (mtpt) REVERT: QG 14 GLU cc_start: 0.8659 (mm-30) cc_final: 0.8385 (tp30) REVERT: QH 40 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7775 (mt-10) REVERT: QI 50 THR cc_start: 0.8721 (m) cc_final: 0.8249 (p) REVERT: QI 69 GLU cc_start: 0.7180 (mm-30) cc_final: 0.6971 (mm-30) REVERT: QJ 34 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7024 (mp0) REVERT: QJ 37 ASP cc_start: 0.7342 (p0) cc_final: 0.7134 (p0) REVERT: RA 50 THR cc_start: 0.8625 (m) cc_final: 0.8040 (p) REVERT: RA 54 LYS cc_start: 0.8562 (tttt) cc_final: 0.8224 (tttp) REVERT: RA 69 GLU cc_start: 0.8356 (mp0) cc_final: 0.8092 (mp0) REVERT: RB 14 GLU cc_start: 0.7393 (pt0) cc_final: 0.7122 (pt0) REVERT: RC 50 THR cc_start: 0.8068 (m) cc_final: 0.7850 (p) REVERT: RC 54 LYS cc_start: 0.8441 (tttt) cc_final: 0.8195 (mtpp) REVERT: RD 13 LEU cc_start: 0.8980 (mt) cc_final: 0.8701 (mp) REVERT: RD 50 THR cc_start: 0.9077 (m) cc_final: 0.8234 (p) REVERT: RD 53 ILE cc_start: 0.9108 (mt) cc_final: 0.8667 (mm) REVERT: RE 37 ASP cc_start: 0.8325 (p0) cc_final: 0.8070 (p0) REVERT: RE 42 LEU cc_start: 0.9370 (tp) cc_final: 0.9147 (tt) REVERT: RE 54 LYS cc_start: 0.8837 (tttt) cc_final: 0.8225 (ttpt) REVERT: RF 40 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7446 (mt-10) REVERT: RH 34 GLU cc_start: 0.6212 (mp0) cc_final: 0.5973 (mp0) REVERT: RH 37 ASP cc_start: 0.7514 (m-30) cc_final: 0.7266 (m-30) REVERT: RH 56 ARG cc_start: 0.8523 (mtp-110) cc_final: 0.8125 (ttm110) REVERT: RI 20 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8462 (mt) REVERT: RI 65 HIS cc_start: 0.8872 (OUTLIER) cc_final: 0.8604 (m90) REVERT: RJ 34 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6278 (mp0) REVERT: RJ 50 THR cc_start: 0.8775 (m) cc_final: 0.8474 (p) REVERT: SA 40 GLU cc_start: 0.7085 (mt-10) cc_final: 0.6286 (mt-10) REVERT: SA 50 THR cc_start: 0.8823 (m) cc_final: 0.8287 (p) REVERT: SB 14 GLU cc_start: 0.7913 (pt0) cc_final: 0.7457 (pt0) REVERT: SC 54 LYS cc_start: 0.8354 (tttt) cc_final: 0.8100 (mtpp) REVERT: SD 13 LEU cc_start: 0.9216 (mp) cc_final: 0.8715 (mp) REVERT: SD 14 GLU cc_start: 0.8198 (tp30) cc_final: 0.7872 (mm-30) REVERT: SD 38 LYS cc_start: 0.8670 (ttmt) cc_final: 0.8438 (ttmm) REVERT: SD 50 THR cc_start: 0.9116 (m) cc_final: 0.8292 (p) REVERT: SD 53 ILE cc_start: 0.9029 (mt) cc_final: 0.8598 (mm) REVERT: SE 37 ASP cc_start: 0.8066 (p0) cc_final: 0.7654 (p0) REVERT: SE 54 LYS cc_start: 0.8311 (tttt) cc_final: 0.7941 (ttpt) REVERT: SF 40 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7513 (mt-10) REVERT: SF 54 LYS cc_start: 0.8684 (tttt) cc_final: 0.8067 (mtpp) REVERT: SG 14 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8373 (tp30) REVERT: SH 14 GLU cc_start: 0.8152 (pt0) cc_final: 0.7854 (mm-30) REVERT: SH 56 ARG cc_start: 0.8617 (mtp-110) cc_final: 0.8386 (mtp85) REVERT: SI 20 ILE cc_start: 0.8872 (mt) cc_final: 0.8563 (mt) REVERT: SJ 34 GLU cc_start: 0.7500 (mm-30) cc_final: 0.7016 (mp0) REVERT: TA 50 THR cc_start: 0.8911 (m) cc_final: 0.8418 (p) REVERT: TA 53 ILE cc_start: 0.8960 (mt) cc_final: 0.8520 (mm) REVERT: TA 54 LYS cc_start: 0.8482 (tttt) cc_final: 0.8112 (tttp) REVERT: TB 14 GLU cc_start: 0.7395 (pt0) cc_final: 0.7091 (pt0) REVERT: TC 38 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8470 (tttp) REVERT: TC 50 THR cc_start: 0.8145 (m) cc_final: 0.7895 (p) REVERT: TC 54 LYS cc_start: 0.8496 (tttt) cc_final: 0.8205 (mtpp) REVERT: TD 13 LEU cc_start: 0.9025 (mt) cc_final: 0.8733 (mp) REVERT: TD 38 LYS cc_start: 0.8693 (tttt) cc_final: 0.8469 (tptm) REVERT: TD 50 THR cc_start: 0.9111 (m) cc_final: 0.8322 (p) REVERT: TD 53 ILE cc_start: 0.9233 (mt) cc_final: 0.8809 (mm) REVERT: TD 54 LYS cc_start: 0.8451 (tttt) cc_final: 0.7830 (ttmt) REVERT: TE 34 GLU cc_start: 0.7882 (mp0) cc_final: 0.7611 (mp0) REVERT: TE 54 LYS cc_start: 0.8536 (tttt) cc_final: 0.8248 (ttpt) REVERT: TE 56 ARG cc_start: 0.8743 (mtp85) cc_final: 0.8497 (ptp-110) REVERT: TF 40 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7492 (mt-10) REVERT: TG 14 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8451 (tp30) REVERT: TH 14 GLU cc_start: 0.8162 (pt0) cc_final: 0.7659 (mm-30) REVERT: TH 40 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7784 (mt-10) REVERT: TI 65 HIS cc_start: 0.8867 (OUTLIER) cc_final: 0.8597 (m90) REVERT: TJ 34 GLU cc_start: 0.7445 (mm-30) cc_final: 0.6969 (mp0) REVERT: TJ 40 GLU cc_start: 0.7759 (mp0) cc_final: 0.7421 (mp0) REVERT: UA 50 THR cc_start: 0.8855 (m) cc_final: 0.8329 (p) REVERT: UA 69 GLU cc_start: 0.8404 (mp0) cc_final: 0.8161 (mp0) REVERT: UC 38 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8501 (tttp) REVERT: UC 50 THR cc_start: 0.8202 (m) cc_final: 0.8002 (p) REVERT: UC 54 LYS cc_start: 0.8396 (tttt) cc_final: 0.8184 (mtpp) REVERT: UD 38 LYS cc_start: 0.8554 (ttmt) cc_final: 0.8198 (tptp) REVERT: UD 50 THR cc_start: 0.9169 (m) cc_final: 0.8291 (p) REVERT: UD 53 ILE cc_start: 0.9165 (mt) cc_final: 0.8692 (mm) REVERT: UD 54 LYS cc_start: 0.8654 (tttt) cc_final: 0.8210 (tttp) REVERT: UE 34 GLU cc_start: 0.7821 (mp0) cc_final: 0.6933 (mp0) REVERT: UE 37 ASP cc_start: 0.8398 (p0) cc_final: 0.8121 (p0) REVERT: UE 54 LYS cc_start: 0.8860 (tttt) cc_final: 0.8399 (ttpt) REVERT: UG 14 GLU cc_start: 0.8735 (mm-30) cc_final: 0.8384 (tp30) REVERT: UG 38 LYS cc_start: 0.8741 (tttt) cc_final: 0.8524 (tttt) REVERT: UG 58 LYS cc_start: 0.8110 (tttp) cc_final: 0.7693 (ttmm) REVERT: UI 20 ILE cc_start: 0.8793 (mt) cc_final: 0.8587 (mt) REVERT: UI 65 HIS cc_start: 0.8850 (OUTLIER) cc_final: 0.8585 (m90) REVERT: UJ 34 GLU cc_start: 0.7334 (mm-30) cc_final: 0.6978 (mp0) REVERT: VA 50 THR cc_start: 0.8783 (m) cc_final: 0.8231 (p) REVERT: VA 53 ILE cc_start: 0.9040 (mt) cc_final: 0.8699 (mm) REVERT: VA 54 LYS cc_start: 0.8563 (tttt) cc_final: 0.7440 (tttp) REVERT: VA 69 GLU cc_start: 0.8399 (mp0) cc_final: 0.8036 (mp0) REVERT: VC 37 ASP cc_start: 0.7970 (p0) cc_final: 0.7740 (p0) REVERT: VC 54 LYS cc_start: 0.8392 (tttt) cc_final: 0.8169 (mtpp) REVERT: VD 13 LEU cc_start: 0.9054 (mt) cc_final: 0.8757 (mp) REVERT: VD 50 THR cc_start: 0.9084 (m) cc_final: 0.8202 (p) REVERT: VD 53 ILE cc_start: 0.9118 (mt) cc_final: 0.8650 (mm) REVERT: VE 34 GLU cc_start: 0.7620 (mp0) cc_final: 0.7037 (mp0) REVERT: VE 37 ASP cc_start: 0.8463 (p0) cc_final: 0.7974 (p0) REVERT: VE 54 LYS cc_start: 0.8628 (tttt) cc_final: 0.8266 (ttpt) REVERT: VF 14 GLU cc_start: 0.8289 (mm-30) cc_final: 0.8073 (mm-30) REVERT: VF 40 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7516 (mt-10) REVERT: VG 14 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8497 (tp30) REVERT: VH 40 GLU cc_start: 0.8286 (mt-10) cc_final: 0.8063 (mt-10) REVERT: VH 56 ARG cc_start: 0.8622 (mtp-110) cc_final: 0.8347 (mtp85) REVERT: VH 71 GLU cc_start: 0.6628 (mp0) cc_final: 0.6132 (mp0) REVERT: VI 20 ILE cc_start: 0.8817 (OUTLIER) cc_final: 0.8567 (mt) REVERT: VI 65 HIS cc_start: 0.8860 (OUTLIER) cc_final: 0.8555 (m90) REVERT: VJ 34 GLU cc_start: 0.7311 (mm-30) cc_final: 0.6531 (mp0) REVERT: VK 40 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7897 (mt-10) REVERT: WA 40 GLU cc_start: 0.7088 (mt-10) cc_final: 0.6468 (mt-10) REVERT: WA 50 THR cc_start: 0.8908 (m) cc_final: 0.8443 (p) REVERT: WA 53 ILE cc_start: 0.8970 (mt) cc_final: 0.8614 (mm) REVERT: WA 54 LYS cc_start: 0.8678 (tttt) cc_final: 0.8153 (tttp) REVERT: WB 15 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7688 (m-30) REVERT: WB 37 ASP cc_start: 0.8157 (t0) cc_final: 0.7837 (t0) REVERT: WC 50 THR cc_start: 0.8298 (m) cc_final: 0.8084 (p) REVERT: WC 54 LYS cc_start: 0.8403 (tttt) cc_final: 0.8138 (mtpp) REVERT: WD 38 LYS cc_start: 0.8723 (tttm) cc_final: 0.8443 (tptp) REVERT: WD 50 THR cc_start: 0.9072 (m) cc_final: 0.8263 (p) REVERT: WD 53 ILE cc_start: 0.9131 (mt) cc_final: 0.8688 (mm) REVERT: WD 56 ARG cc_start: 0.8472 (mtt90) cc_final: 0.8108 (ttm110) REVERT: WE 54 LYS cc_start: 0.8798 (tttt) cc_final: 0.8503 (ttpt) REVERT: WE 56 ARG cc_start: 0.8318 (mtt90) cc_final: 0.7939 (ttm-80) REVERT: WF 69 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7719 (tt0) REVERT: WG 14 GLU cc_start: 0.8710 (mm-30) cc_final: 0.8335 (tp30) REVERT: WG 58 LYS cc_start: 0.8113 (tttp) cc_final: 0.7648 (ttmm) REVERT: WH 50 THR cc_start: 0.9019 (m) cc_final: 0.8301 (p) REVERT: WH 56 ARG cc_start: 0.8759 (mtp-110) cc_final: 0.8379 (ttm110) REVERT: WI 65 HIS cc_start: 0.8903 (OUTLIER) cc_final: 0.8615 (m90) REVERT: XA 14 GLU cc_start: 0.8259 (pt0) cc_final: 0.8037 (tt0) REVERT: XA 37 ASP cc_start: 0.8507 (p0) cc_final: 0.7889 (p0) REVERT: XA 38 LYS cc_start: 0.8645 (tttm) cc_final: 0.8402 (ttmm) REVERT: XA 40 GLU cc_start: 0.6904 (mt-10) cc_final: 0.6345 (mp0) REVERT: XA 50 THR cc_start: 0.8849 (m) cc_final: 0.8288 (p) REVERT: XA 54 LYS cc_start: 0.8761 (tttt) cc_final: 0.8321 (tttp) REVERT: XC 54 LYS cc_start: 0.8359 (tttt) cc_final: 0.8097 (mtpp) REVERT: XC 60 TYR cc_start: 0.8086 (t80) cc_final: 0.7836 (t80) REVERT: XD 13 LEU cc_start: 0.9048 (mt) cc_final: 0.8798 (mp) REVERT: XD 53 ILE cc_start: 0.9126 (mt) cc_final: 0.8740 (mm) REVERT: XD 56 ARG cc_start: 0.8418 (mtt90) cc_final: 0.8044 (ttm110) REVERT: XE 42 LEU cc_start: 0.9472 (tp) cc_final: 0.9197 (tt) REVERT: XE 54 LYS cc_start: 0.8730 (tttt) cc_final: 0.8177 (ttpt) REVERT: XG 14 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8244 (tp30) REVERT: XG 40 GLU cc_start: 0.7813 (mt-10) cc_final: 0.7343 (mt-10) REVERT: XG 58 LYS cc_start: 0.8097 (tttp) cc_final: 0.7663 (ttmm) REVERT: XH 50 THR cc_start: 0.8913 (m) cc_final: 0.8173 (p) REVERT: XI 14 GLU cc_start: 0.8428 (OUTLIER) cc_final: 0.8207 (tp30) REVERT: XJ 34 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6932 (mp0) REVERT: XJ 38 LYS cc_start: 0.9166 (tptm) cc_final: 0.8899 (tptm) outliers start: 1009 outliers final: 784 residues processed: 4062 average time/residue: 0.8928 time to fit residues: 6365.4943 Evaluate side-chains 4178 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 822 poor density : 3356 time to evaluate : 8.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 38 LYS Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 71 GLU Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AE residue 14 GLU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 63 THR Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 70 SER Chi-restraints excluded: chain AG residue 9 VAL Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 49 HIS Chi-restraints excluded: chain BA residue 49 HIS Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 14 GLU Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 47 THR Chi-restraints excluded: chain BF residue 63 THR Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 49 HIS Chi-restraints excluded: chain CA residue 49 HIS Chi-restraints excluded: chain CA residue 61 ILE Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CD residue 61 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 15 ASP Chi-restraints excluded: chain CF residue 37 ASP Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 9 VAL Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 67 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 20 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 49 HIS Chi-restraints excluded: chain DA residue 6 ASP Chi-restraints excluded: chain DA residue 49 HIS Chi-restraints excluded: chain DA residue 61 ILE Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DB residue 71 GLU Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 61 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 14 GLU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 18 ASN Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 63 THR Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DI residue 65 HIS Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 49 HIS Chi-restraints excluded: chain EA residue 34 GLU Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 71 GLU Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 49 HIS Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 14 GLU Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 58 LYS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 38 LYS Chi-restraints excluded: chain EI residue 47 THR Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 61 ILE Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EI residue 65 HIS Chi-restraints excluded: chain EJ residue 37 ASP Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 49 HIS Chi-restraints excluded: chain EK residue 68 ILE Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 71 GLU Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 38 LYS Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 61 ILE Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 18 ASN Chi-restraints excluded: chain FF residue 63 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 38 LYS Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FI residue 65 HIS Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 61 ILE Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 37 ASP Chi-restraints excluded: chain FK residue 49 HIS Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 71 GLU Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GE residue 36 LEU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 18 ASN Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 63 THR Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 38 LYS Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GG residue 69 GLU Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 61 ILE Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 61 ILE Chi-restraints excluded: chain GJ residue 63 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 37 ASP Chi-restraints excluded: chain GK residue 49 HIS Chi-restraints excluded: chain HA residue 38 LYS Chi-restraints excluded: chain HA residue 49 HIS Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HB residue 71 GLU Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HD residue 61 ILE Chi-restraints excluded: chain HF residue 37 ASP Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 63 THR Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 70 SER Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 61 ILE Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain IA residue 34 GLU Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 61 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 6 ASP Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 49 HIS Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 67 VAL Chi-restraints excluded: chain IH residue 15 ASP Chi-restraints excluded: chain IH residue 18 ASN Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain IH residue 61 ILE Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 37 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 38 LYS Chi-restraints excluded: chain JA residue 49 HIS Chi-restraints excluded: chain JA residue 68 ILE Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 71 GLU Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 63 THR Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 61 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JF residue 37 ASP Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 63 THR Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 70 SER Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 61 ILE Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 20 ILE Chi-restraints excluded: chain JI residue 38 LYS Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 61 ILE Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain KA residue 38 LYS Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 71 GLU Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 63 THR Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 61 ILE Chi-restraints excluded: chain KG residue 67 VAL Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 20 ILE Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KI residue 65 HIS Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 49 HIS Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 36 LEU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 47 THR Chi-restraints excluded: chain LF residue 63 THR Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LG residue 61 ILE Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 38 LYS Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LI residue 65 HIS Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 61 ILE Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MB residue 71 GLU Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 38 LYS Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 61 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 47 THR Chi-restraints excluded: chain MF residue 63 THR Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 70 SER Chi-restraints excluded: chain MG residue 9 VAL Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 38 LYS Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 61 ILE Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 38 LYS Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 61 ILE Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 61 ILE Chi-restraints excluded: chain MJ residue 63 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain NA residue 38 LYS Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 71 GLU Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 61 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 37 ASP Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 63 THR Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 38 LYS Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 67 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 49 HIS Chi-restraints excluded: chain OA residue 68 ILE Chi-restraints excluded: chain OA residue 71 GLU Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 71 GLU Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 14 GLU Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OF residue 37 ASP Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 63 THR Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 61 ILE Chi-restraints excluded: chain OI residue 20 ILE Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 37 ASP Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 61 ILE Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain PA residue 6 ASP Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PA residue 61 ILE Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 61 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 63 THR Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PH residue 15 ASP Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PI residue 65 HIS Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain PK residue 49 HIS Chi-restraints excluded: chain QA residue 38 LYS Chi-restraints excluded: chain QA residue 49 HIS Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 47 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 63 THR Chi-restraints excluded: chain QC residue 70 SER Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 45 GLN Chi-restraints excluded: chain QF residue 47 THR Chi-restraints excluded: chain QF residue 49 HIS Chi-restraints excluded: chain QF residue 63 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 48 GLU Chi-restraints excluded: chain QJ residue 61 ILE Chi-restraints excluded: chain QJ residue 63 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RA residue 49 HIS Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 71 GLU Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 49 HIS Chi-restraints excluded: chain RD residue 61 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 36 LEU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RE residue 68 ILE Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 47 THR Chi-restraints excluded: chain RF residue 63 THR Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RH residue 61 ILE Chi-restraints excluded: chain RI residue 20 ILE Chi-restraints excluded: chain RI residue 38 LYS Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 61 ILE Chi-restraints excluded: chain RI residue 65 HIS Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SA residue 49 HIS Chi-restraints excluded: chain SA residue 61 ILE Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 71 GLU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 49 HIS Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 18 ASN Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 63 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 38 LYS Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 38 LYS Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SI residue 63 THR Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 61 ILE Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 49 HIS Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 71 GLU Chi-restraints excluded: chain TC residue 38 LYS Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 18 ASN Chi-restraints excluded: chain TF residue 37 ASP Chi-restraints excluded: chain TF residue 47 THR Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 63 THR Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 70 SER Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 63 THR Chi-restraints excluded: chain TI residue 65 HIS Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 48 GLU Chi-restraints excluded: chain TJ residue 61 ILE Chi-restraints excluded: chain TJ residue 63 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 49 HIS Chi-restraints excluded: chain TK residue 68 ILE Chi-restraints excluded: chain UA residue 49 HIS Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 71 GLU Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 38 LYS Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 14 GLU Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UF residue 67 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UI residue 63 THR Chi-restraints excluded: chain UI residue 65 HIS Chi-restraints excluded: chain UI residue 67 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 49 HIS Chi-restraints excluded: chain VA residue 61 ILE Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 71 GLU Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 63 THR Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 36 LEU Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 67 VAL Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VG residue 61 ILE Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 20 ILE Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 61 ILE Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VI residue 65 HIS Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 61 ILE Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 15 ASP Chi-restraints excluded: chain WB residue 71 GLU Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 63 THR Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 49 HIS Chi-restraints excluded: chain WE residue 14 GLU Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 63 THR Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 70 SER Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WG residue 67 VAL Chi-restraints excluded: chain WH residue 14 GLU Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 38 LYS Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WI residue 63 THR Chi-restraints excluded: chain WI residue 65 HIS Chi-restraints excluded: chain WI residue 67 VAL Chi-restraints excluded: chain WJ residue 37 ASP Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 61 ILE Chi-restraints excluded: chain WJ residue 63 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 37 ASP Chi-restraints excluded: chain WK residue 49 HIS Chi-restraints excluded: chain XA residue 61 ILE Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 71 GLU Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 50 THR Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XD residue 61 ILE Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 37 ASP Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 63 THR Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XG residue 67 VAL Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Chi-restraints excluded: chain XK residue 49 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 3.9990 chunk 902 optimal weight: 0.8980 chunk 623 optimal weight: 6.9990 chunk 132 optimal weight: 8.9990 chunk 573 optimal weight: 9.9990 chunk 806 optimal weight: 0.9990 chunk 1205 optimal weight: 5.9990 chunk 1275 optimal weight: 5.9990 chunk 629 optimal weight: 0.9990 chunk 1142 optimal weight: 1.9990 chunk 343 optimal weight: 2.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AI 62 GLN BG 49 HIS BI 62 GLN CB 62 GLN CF 18 ASN CG 49 HIS CI 62 GLN DI 62 GLN DJ 49 HIS EC 49 HIS EI 62 GLN EJ 62 GLN FI 62 GLN GC 49 HIS GI 62 GLN HI 62 GLN HJ 49 HIS II 62 GLN JF 18 ASN JG 49 HIS JI 62 GLN KI 62 GLN LB 49 HIS LC 49 HIS LI 62 GLN MC 49 HIS MG 62 GLN MI 62 GLN ND 62 GLN NI 62 GLN OC 49 HIS OI 62 GLN PB 62 GLN PI 62 GLN QB 62 GLN QI 62 GLN QJ 49 HIS QJ 62 GLN RF 49 HIS RI 62 GLN RJ 49 HIS SB 62 GLN SC 49 HIS SI 62 GLN TB 62 GLN TI 62 GLN TJ 49 HIS TJ 62 GLN UB 49 HIS UI 62 GLN VI 62 GLN VJ 49 HIS WB 49 HIS WI 62 GLN XI 62 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.4905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 110880 Z= 0.161 Angle : 0.496 8.040 148896 Z= 0.270 Chirality : 0.051 0.150 18216 Planarity : 0.002 0.041 18744 Dihedral : 4.010 16.861 14520 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.14 % Favored : 99.86 % Rotamer: Outliers : 5.59 % Allowed : 27.29 % Favored : 67.12 % 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: -1.25 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.33 (0.06), residues: 8448 loop : -1.56 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HISBG 49 PHE 0.025 0.002 PHERA 7 TYR 0.022 0.003 TYRIG 60 ARG 0.008 0.001 ARGUK 56 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4468 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 679 poor density : 3789 time to evaluate : 9.940 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: AA 14 GLU cc_start: 0.8388 (pt0) cc_final: 0.8135 (tt0) REVERT: AA 37 ASP cc_start: 0.8800 (p0) cc_final: 0.8005 (p0) REVERT: AA 40 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6951 (mt-10) REVERT: AA 50 THR cc_start: 0.8888 (m) cc_final: 0.8323 (p) REVERT: AB 15 ASP cc_start: 0.7972 (OUTLIER) cc_final: 0.7569 (m-30) REVERT: AC 50 THR cc_start: 0.8176 (m) cc_final: 0.7909 (p) REVERT: AD 38 LYS cc_start: 0.8441 (tttt) cc_final: 0.8146 (tptm) REVERT: AD 50 THR cc_start: 0.9098 (m) cc_final: 0.8315 (p) REVERT: AD 53 ILE cc_start: 0.9133 (mt) cc_final: 0.8728 (mm) REVERT: AE 34 GLU cc_start: 0.8046 (mp0) cc_final: 0.7711 (mp0) REVERT: AE 54 LYS cc_start: 0.8813 (tttt) cc_final: 0.8171 (ttpt) REVERT: AF 14 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8097 (mm-30) REVERT: AF 54 LYS cc_start: 0.8802 (tttt) cc_final: 0.8355 (tttp) REVERT: AG 14 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8281 (tp30) REVERT: AG 34 GLU cc_start: 0.6295 (mp0) cc_final: 0.5871 (mp0) REVERT: AG 40 GLU cc_start: 0.8461 (tt0) cc_final: 0.8193 (tt0) REVERT: AG 58 LYS cc_start: 0.7785 (tttp) cc_final: 0.7501 (ttmm) REVERT: AH 14 GLU cc_start: 0.8233 (pt0) cc_final: 0.7997 (mm-30) REVERT: AH 40 GLU cc_start: 0.7516 (mt-10) cc_final: 0.6767 (mt-10) REVERT: AI 20 ILE cc_start: 0.8821 (mp) cc_final: 0.8531 (mt) REVERT: AI 50 THR cc_start: 0.8779 (m) cc_final: 0.8427 (p) REVERT: AJ 34 GLU cc_start: 0.7380 (mm-30) cc_final: 0.7034 (mp0) REVERT: BA 40 GLU cc_start: 0.7010 (mp0) cc_final: 0.6453 (mp0) REVERT: BA 50 THR cc_start: 0.8767 (m) cc_final: 0.8157 (p) REVERT: BA 54 LYS cc_start: 0.8520 (tttt) cc_final: 0.8157 (tttp) REVERT: BB 15 ASP cc_start: 0.8194 (OUTLIER) cc_final: 0.7768 (m-30) REVERT: BC 50 THR cc_start: 0.8180 (m) cc_final: 0.7904 (p) REVERT: BD 38 LYS cc_start: 0.8847 (tttt) cc_final: 0.8590 (tptm) REVERT: BD 53 ILE cc_start: 0.9076 (mt) cc_final: 0.8851 (mm) REVERT: BE 50 THR cc_start: 0.8883 (m) cc_final: 0.8455 (p) REVERT: BE 56 ARG cc_start: 0.8382 (mtt90) cc_final: 0.8117 (ttm-80) REVERT: BF 14 GLU cc_start: 0.8428 (mm-30) cc_final: 0.8137 (mm-30) REVERT: BF 49 HIS cc_start: 0.6927 (p-80) cc_final: 0.6199 (p-80) REVERT: BF 54 LYS cc_start: 0.8684 (tttt) cc_final: 0.8271 (tttp) REVERT: BG 13 LEU cc_start: 0.8731 (mt) cc_final: 0.8428 (mp) REVERT: BG 34 GLU cc_start: 0.5701 (mp0) cc_final: 0.5411 (mp0) REVERT: BG 58 LYS cc_start: 0.7925 (tttp) cc_final: 0.7564 (ttmm) REVERT: BH 14 GLU cc_start: 0.8091 (pt0) cc_final: 0.7655 (mm-30) REVERT: BI 20 ILE cc_start: 0.8787 (mp) cc_final: 0.8531 (mt) REVERT: BI 50 THR cc_start: 0.8791 (m) cc_final: 0.8420 (p) REVERT: BI 56 ARG cc_start: 0.8890 (mtp85) cc_final: 0.8185 (ttm110) REVERT: BI 60 TYR cc_start: 0.8302 (t80) cc_final: 0.7940 (t80) REVERT: BJ 13 LEU cc_start: 0.8714 (mp) cc_final: 0.8038 (mp) REVERT: BJ 14 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7710 (mm-30) REVERT: BJ 34 GLU cc_start: 0.7383 (mm-30) cc_final: 0.7022 (mp0) REVERT: CA 60 TYR cc_start: 0.8496 (t80) cc_final: 0.8265 (t80) REVERT: CB 14 GLU cc_start: 0.7428 (pt0) cc_final: 0.7110 (pt0) REVERT: CB 15 ASP cc_start: 0.8012 (OUTLIER) cc_final: 0.7569 (m-30) REVERT: CC 49 HIS cc_start: 0.6031 (t-90) cc_final: 0.5552 (t70) REVERT: CC 50 THR cc_start: 0.8154 (m) cc_final: 0.7866 (p) REVERT: CD 40 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7777 (tt0) REVERT: CD 50 THR cc_start: 0.9028 (m) cc_final: 0.8320 (p) REVERT: CD 53 ILE cc_start: 0.9010 (mt) cc_final: 0.8607 (mm) REVERT: CE 56 ARG cc_start: 0.8319 (mtt90) cc_final: 0.8052 (ttm-80) REVERT: CF 13 LEU cc_start: 0.8736 (mt) cc_final: 0.8062 (mp) REVERT: CF 14 GLU cc_start: 0.8402 (mm-30) cc_final: 0.7989 (mm-30) REVERT: CF 54 LYS cc_start: 0.8651 (tttt) cc_final: 0.7856 (mtpp) REVERT: CG 13 LEU cc_start: 0.8818 (mt) cc_final: 0.8553 (mp) REVERT: CG 14 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8305 (tp30) REVERT: CG 58 LYS cc_start: 0.8048 (tttp) cc_final: 0.7615 (ttmm) REVERT: CI 20 ILE cc_start: 0.8794 (mt) cc_final: 0.8590 (mt) REVERT: CI 50 THR cc_start: 0.8670 (m) cc_final: 0.8336 (p) REVERT: CJ 34 GLU cc_start: 0.7388 (mm-30) cc_final: 0.6991 (mp0) REVERT: CK 14 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7760 (mm-30) REVERT: DA 50 THR cc_start: 0.8839 (m) cc_final: 0.8294 (p) REVERT: DB 15 ASP cc_start: 0.7883 (OUTLIER) cc_final: 0.7484 (m-30) REVERT: DC 50 THR cc_start: 0.8221 (m) cc_final: 0.8020 (p) REVERT: DD 13 LEU cc_start: 0.8836 (mp) cc_final: 0.8578 (mp) REVERT: DD 38 LYS cc_start: 0.8651 (tttt) cc_final: 0.8409 (tptm) REVERT: DD 50 THR cc_start: 0.9091 (m) cc_final: 0.8329 (p) REVERT: DD 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8723 (mm) REVERT: DE 54 LYS cc_start: 0.7817 (tttt) cc_final: 0.7192 (tttm) REVERT: DE 56 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7843 (ttm-80) REVERT: DF 14 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8153 (mm-30) REVERT: DF 38 LYS cc_start: 0.8881 (tttm) cc_final: 0.8674 (tttm) REVERT: DF 40 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7358 (mt-10) REVERT: DG 13 LEU cc_start: 0.8757 (mt) cc_final: 0.8519 (mp) REVERT: DG 14 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8263 (tp30) REVERT: DG 58 LYS cc_start: 0.7699 (tttp) cc_final: 0.7328 (ttmm) REVERT: DH 58 LYS cc_start: 0.8721 (ttmm) cc_final: 0.8501 (ttmt) REVERT: DI 56 ARG cc_start: 0.8797 (mtp85) cc_final: 0.8440 (ttm110) REVERT: DJ 34 GLU cc_start: 0.7404 (mm-30) cc_final: 0.6906 (mp0) REVERT: DJ 50 THR cc_start: 0.8564 (m) cc_final: 0.8348 (p) REVERT: EA 37 ASP cc_start: 0.8384 (p0) cc_final: 0.7836 (p0) REVERT: EA 40 GLU cc_start: 0.6965 (mt-10) cc_final: 0.6358 (mp0) REVERT: EA 50 THR cc_start: 0.8635 (m) cc_final: 0.8031 (p) REVERT: EA 54 LYS cc_start: 0.8577 (tttt) cc_final: 0.8319 (tttp) REVERT: EB 15 ASP cc_start: 0.8148 (OUTLIER) cc_final: 0.7752 (m-30) REVERT: EC 50 THR cc_start: 0.8195 (m) cc_final: 0.7955 (p) REVERT: ED 38 LYS cc_start: 0.8390 (tttt) cc_final: 0.8055 (tptp) REVERT: ED 50 THR cc_start: 0.8968 (m) cc_final: 0.8238 (p) REVERT: ED 53 ILE cc_start: 0.9123 (mt) cc_final: 0.8740 (mm) REVERT: EE 34 GLU cc_start: 0.7872 (mp0) cc_final: 0.7359 (mp0) REVERT: EE 54 LYS cc_start: 0.8758 (tttt) cc_final: 0.8324 (tttp) REVERT: EF 13 LEU cc_start: 0.8588 (mt) cc_final: 0.8038 (mp) REVERT: EF 14 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7759 (mm-30) REVERT: EG 13 LEU cc_start: 0.8686 (mt) cc_final: 0.8419 (mp) REVERT: EG 14 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8234 (tp30) REVERT: EG 58 LYS cc_start: 0.7944 (tttp) cc_final: 0.7548 (ttmm) REVERT: EH 36 LEU cc_start: 0.8869 (mt) cc_final: 0.8611 (mp) REVERT: EI 60 TYR cc_start: 0.8226 (t80) cc_final: 0.7804 (t80) REVERT: EJ 34 GLU cc_start: 0.7360 (mm-30) cc_final: 0.7016 (mp0) REVERT: EJ 38 LYS cc_start: 0.8915 (tptp) cc_final: 0.8646 (tptm) REVERT: EJ 50 THR cc_start: 0.8490 (m) cc_final: 0.8288 (p) REVERT: FA 37 ASP cc_start: 0.8591 (p0) cc_final: 0.8107 (p0) REVERT: FA 50 THR cc_start: 0.8916 (m) cc_final: 0.8490 (p) REVERT: FA 53 ILE cc_start: 0.9120 (mt) cc_final: 0.8918 (mm) REVERT: FB 15 ASP cc_start: 0.8055 (OUTLIER) cc_final: 0.7634 (m-30) REVERT: FC 50 THR cc_start: 0.8220 (m) cc_final: 0.7935 (p) REVERT: FD 50 THR cc_start: 0.8987 (m) cc_final: 0.8264 (p) REVERT: FD 53 ILE cc_start: 0.8914 (mt) cc_final: 0.8521 (mm) REVERT: FE 50 THR cc_start: 0.8562 (m) cc_final: 0.8264 (p) REVERT: FE 54 LYS cc_start: 0.8948 (tttt) cc_final: 0.8312 (ttpt) REVERT: FE 56 ARG cc_start: 0.8554 (mtt-85) cc_final: 0.8057 (ptp-110) REVERT: FF 13 LEU cc_start: 0.8589 (mt) cc_final: 0.8174 (mp) REVERT: FG 13 LEU cc_start: 0.8684 (mt) cc_final: 0.8307 (tt) REVERT: FG 58 LYS cc_start: 0.7884 (tttp) cc_final: 0.7525 (ttmm) REVERT: FG 69 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7487 (mp0) REVERT: FH 40 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7636 (mt-10) REVERT: FH 69 GLU cc_start: 0.6892 (tp30) cc_final: 0.6368 (tp30) REVERT: FI 60 TYR cc_start: 0.8472 (t80) cc_final: 0.8249 (t80) REVERT: FJ 34 GLU cc_start: 0.7376 (mm-30) cc_final: 0.6984 (mp0) REVERT: FK 14 GLU cc_start: 0.7850 (mm-30) cc_final: 0.7544 (mm-30) REVERT: GA 50 THR cc_start: 0.8636 (OUTLIER) cc_final: 0.8069 (p) REVERT: GA 53 ILE cc_start: 0.9040 (mm) cc_final: 0.8791 (mm) REVERT: GB 34 GLU cc_start: 0.7023 (mp0) cc_final: 0.6813 (mm-30) REVERT: GC 50 THR cc_start: 0.8279 (m) cc_final: 0.8019 (p) REVERT: GD 13 LEU cc_start: 0.8912 (mt) cc_final: 0.8343 (mp) REVERT: GD 14 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7874 (mm-30) REVERT: GD 37 ASP cc_start: 0.7030 (p0) cc_final: 0.6534 (p0) REVERT: GD 38 LYS cc_start: 0.8589 (tttt) cc_final: 0.8353 (tptm) REVERT: GD 40 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7861 (mt-10) REVERT: GD 50 THR cc_start: 0.9064 (m) cc_final: 0.8306 (p) REVERT: GD 53 ILE cc_start: 0.9039 (mt) cc_final: 0.8674 (mm) REVERT: GE 13 LEU cc_start: 0.9311 (mt) cc_final: 0.9085 (mm) REVERT: GE 37 ASP cc_start: 0.8328 (p0) cc_final: 0.7891 (p0) REVERT: GE 50 THR cc_start: 0.8864 (m) cc_final: 0.8533 (p) REVERT: GE 54 LYS cc_start: 0.8354 (tttt) cc_final: 0.7889 (ttpt) REVERT: GE 56 ARG cc_start: 0.8457 (mtt-85) cc_final: 0.8052 (ptp-110) REVERT: GF 40 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7375 (mt-10) REVERT: GF 54 LYS cc_start: 0.8607 (tttt) cc_final: 0.8225 (tttp) REVERT: GG 14 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8377 (tp30) REVERT: GG 34 GLU cc_start: 0.5928 (mm-30) cc_final: 0.5596 (mp0) REVERT: GG 40 GLU cc_start: 0.8455 (tt0) cc_final: 0.7825 (tt0) REVERT: GH 56 ARG cc_start: 0.8645 (mtp-110) cc_final: 0.8339 (ptp-110) REVERT: GH 58 LYS cc_start: 0.8875 (ttmm) cc_final: 0.8646 (ttmm) REVERT: GH 69 GLU cc_start: 0.6890 (tp30) cc_final: 0.6443 (tp30) REVERT: GJ 34 GLU cc_start: 0.7411 (mm-30) cc_final: 0.7021 (mp0) REVERT: GJ 50 THR cc_start: 0.8724 (m) cc_final: 0.8448 (p) REVERT: GK 14 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7698 (mm-30) REVERT: HA 14 GLU cc_start: 0.8276 (pt0) cc_final: 0.8008 (tt0) REVERT: HA 37 ASP cc_start: 0.8780 (p0) cc_final: 0.8576 (p0) REVERT: HA 38 LYS cc_start: 0.8531 (tttm) cc_final: 0.8303 (ttmm) REVERT: HA 50 THR cc_start: 0.8899 (m) cc_final: 0.8346 (p) REVERT: HB 15 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7533 (m-30) REVERT: HC 50 THR cc_start: 0.8097 (m) cc_final: 0.7878 (p) REVERT: HD 50 THR cc_start: 0.9014 (m) cc_final: 0.8287 (p) REVERT: HD 53 ILE cc_start: 0.9016 (mt) cc_final: 0.8626 (mm) REVERT: HE 54 LYS cc_start: 0.8742 (tttt) cc_final: 0.8374 (tttp) REVERT: HE 56 ARG cc_start: 0.8492 (mtt-85) cc_final: 0.8162 (ptp-110) REVERT: HF 14 GLU cc_start: 0.8360 (mm-30) cc_final: 0.7966 (mm-30) REVERT: HF 54 LYS cc_start: 0.8562 (tttt) cc_final: 0.7859 (mtpp) REVERT: HG 13 LEU cc_start: 0.8728 (mt) cc_final: 0.8272 (tt) REVERT: HG 14 GLU cc_start: 0.8656 (mm-30) cc_final: 0.8387 (tp30) REVERT: HG 40 GLU cc_start: 0.7696 (mt-10) cc_final: 0.6883 (mt-10) REVERT: HG 58 LYS cc_start: 0.7921 (tttp) cc_final: 0.7514 (ttmm) REVERT: HG 60 TYR cc_start: 0.8210 (t80) cc_final: 0.7912 (t80) REVERT: HH 56 ARG cc_start: 0.8514 (mtp-110) cc_final: 0.8307 (mtp85) REVERT: HI 50 THR cc_start: 0.8764 (m) cc_final: 0.8406 (p) REVERT: HI 54 LYS cc_start: 0.8616 (tttt) cc_final: 0.8224 (tttm) REVERT: HI 56 ARG cc_start: 0.8569 (mtp85) cc_final: 0.8081 (ttm110) REVERT: HJ 34 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7018 (mp0) REVERT: HJ 69 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8239 (mm-30) REVERT: IA 34 GLU cc_start: 0.6961 (mm-30) cc_final: 0.6564 (mp0) REVERT: IA 50 THR cc_start: 0.8846 (m) cc_final: 0.8377 (p) REVERT: IA 53 ILE cc_start: 0.9124 (mm) cc_final: 0.8882 (mm) REVERT: IB 14 GLU cc_start: 0.7392 (pt0) cc_final: 0.7131 (pt0) REVERT: IB 15 ASP cc_start: 0.7904 (OUTLIER) cc_final: 0.7448 (m-30) REVERT: IC 37 ASP cc_start: 0.8021 (p0) cc_final: 0.7740 (p0) REVERT: IC 50 THR cc_start: 0.8191 (m) cc_final: 0.7932 (p) REVERT: ID 40 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7737 (mt-10) REVERT: ID 50 THR cc_start: 0.9040 (m) cc_final: 0.8325 (p) REVERT: ID 53 ILE cc_start: 0.9015 (mt) cc_final: 0.8566 (mm) REVERT: IE 54 LYS cc_start: 0.8252 (tttt) cc_final: 0.7855 (ttpt) REVERT: IF 40 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7296 (mt-10) REVERT: IF 54 LYS cc_start: 0.8801 (tttt) cc_final: 0.8369 (tttp) REVERT: IG 13 LEU cc_start: 0.8764 (mt) cc_final: 0.8337 (tt) REVERT: IG 40 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7407 (mt-10) REVERT: IG 58 LYS cc_start: 0.7786 (tttp) cc_final: 0.7413 (ttmm) REVERT: IG 69 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7460 (mp0) REVERT: IH 40 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7450 (tt0) REVERT: II 56 ARG cc_start: 0.8492 (mtp85) cc_final: 0.8181 (ttm110) REVERT: IJ 34 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7032 (mp0) REVERT: JA 38 LYS cc_start: 0.8823 (tttp) cc_final: 0.8490 (ttmm) REVERT: JA 50 THR cc_start: 0.8876 (m) cc_final: 0.8333 (p) REVERT: JA 61 ILE cc_start: 0.8644 (mt) cc_final: 0.8073 (tt) REVERT: JB 15 ASP cc_start: 0.8208 (OUTLIER) cc_final: 0.7827 (m-30) REVERT: JB 58 LYS cc_start: 0.8711 (tttp) cc_final: 0.8467 (ttmm) REVERT: JC 50 THR cc_start: 0.8376 (m) cc_final: 0.8083 (p) REVERT: JD 13 LEU cc_start: 0.9107 (mt) cc_final: 0.8776 (mp) REVERT: JD 38 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8521 (ttmm) REVERT: JD 50 THR cc_start: 0.9059 (m) cc_final: 0.8267 (p) REVERT: JD 53 ILE cc_start: 0.9034 (mt) cc_final: 0.8640 (mm) REVERT: JE 14 GLU cc_start: 0.8327 (pt0) cc_final: 0.8037 (pt0) REVERT: JE 34 GLU cc_start: 0.7669 (mp0) cc_final: 0.7325 (mp0) REVERT: JE 50 THR cc_start: 0.8962 (m) cc_final: 0.8625 (p) REVERT: JE 54 LYS cc_start: 0.8202 (tttt) cc_final: 0.7764 (mtpp) REVERT: JF 14 GLU cc_start: 0.8399 (mm-30) cc_final: 0.7968 (mm-30) REVERT: JF 40 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7456 (mt-10) REVERT: JF 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8146 (tttp) REVERT: JF 69 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7572 (tt0) REVERT: JG 40 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7400 (mt-10) REVERT: JI 54 LYS cc_start: 0.8696 (tttt) cc_final: 0.8273 (tttm) REVERT: JI 56 ARG cc_start: 0.8352 (mtp85) cc_final: 0.7938 (ttm110) REVERT: JJ 34 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7044 (mp0) REVERT: KA 38 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8353 (ttmm) REVERT: KA 40 GLU cc_start: 0.7304 (mt-10) cc_final: 0.7024 (mt-10) REVERT: KA 50 THR cc_start: 0.8896 (m) cc_final: 0.8435 (p) REVERT: KA 53 ILE cc_start: 0.9017 (mt) cc_final: 0.8750 (mm) REVERT: KA 54 LYS cc_start: 0.8434 (tttt) cc_final: 0.8005 (tttp) REVERT: KB 14 GLU cc_start: 0.7427 (pt0) cc_final: 0.7156 (pt0) REVERT: KB 15 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7586 (m-30) REVERT: KB 54 LYS cc_start: 0.8777 (tttt) cc_final: 0.8098 (tttp) REVERT: KC 38 LYS cc_start: 0.8535 (ttmm) cc_final: 0.8212 (ttpt) REVERT: KC 50 THR cc_start: 0.8466 (m) cc_final: 0.8168 (p) REVERT: KD 13 LEU cc_start: 0.9033 (mt) cc_final: 0.8705 (mp) REVERT: KD 14 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7567 (tm-30) REVERT: KD 38 LYS cc_start: 0.8865 (tttt) cc_final: 0.8549 (tptm) REVERT: KD 40 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7947 (mt-10) REVERT: KD 53 ILE cc_start: 0.9023 (mt) cc_final: 0.8763 (mm) REVERT: KE 13 LEU cc_start: 0.9289 (mt) cc_final: 0.9046 (mm) REVERT: KE 54 LYS cc_start: 0.8156 (tttt) cc_final: 0.7731 (ttpt) REVERT: KE 56 ARG cc_start: 0.8674 (mtm-85) cc_final: 0.8134 (mtt-85) REVERT: KF 13 LEU cc_start: 0.8739 (mt) cc_final: 0.8174 (mp) REVERT: KF 14 GLU cc_start: 0.8414 (mm-30) cc_final: 0.8047 (mm-30) REVERT: KF 40 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7368 (mt-10) REVERT: KF 54 LYS cc_start: 0.8723 (tttt) cc_final: 0.8259 (tttp) REVERT: KF 69 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7577 (tt0) REVERT: KG 14 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8278 (tp30) REVERT: KG 34 GLU cc_start: 0.6354 (mp0) cc_final: 0.5896 (mp0) REVERT: KG 40 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7194 (mt-10) REVERT: KG 58 LYS cc_start: 0.7815 (tttp) cc_final: 0.7477 (ttmm) REVERT: KH 14 GLU cc_start: 0.7999 (pt0) cc_final: 0.7796 (mm-30) REVERT: KH 15 ASP cc_start: 0.7983 (p0) cc_final: 0.7651 (p0) REVERT: KH 36 LEU cc_start: 0.8965 (mt) cc_final: 0.8643 (mt) REVERT: KH 40 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7363 (tt0) REVERT: KH 69 GLU cc_start: 0.6895 (tp30) cc_final: 0.6521 (tp30) REVERT: KI 54 LYS cc_start: 0.8663 (tttt) cc_final: 0.8152 (tttm) REVERT: KI 60 TYR cc_start: 0.8232 (t80) cc_final: 0.7930 (t80) REVERT: KJ 34 GLU cc_start: 0.7345 (mm-30) cc_final: 0.6996 (mp0) REVERT: KJ 38 LYS cc_start: 0.8646 (tptp) cc_final: 0.8438 (tptm) REVERT: LA 50 THR cc_start: 0.8951 (m) cc_final: 0.8494 (p) REVERT: LA 53 ILE cc_start: 0.8988 (mt) cc_final: 0.8691 (mm) REVERT: LA 54 LYS cc_start: 0.8574 (tttt) cc_final: 0.8189 (tttp) REVERT: LB 15 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7471 (m-30) REVERT: LC 50 THR cc_start: 0.8059 (m) cc_final: 0.7822 (p) REVERT: LD 13 LEU cc_start: 0.8919 (mt) cc_final: 0.8420 (mp) REVERT: LD 14 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7624 (mm-30) REVERT: LD 38 LYS cc_start: 0.8706 (tttt) cc_final: 0.8434 (tptm) REVERT: LD 40 GLU cc_start: 0.8287 (mt-10) cc_final: 0.7890 (tt0) REVERT: LD 50 THR cc_start: 0.9049 (m) cc_final: 0.8324 (p) REVERT: LD 53 ILE cc_start: 0.9134 (mt) cc_final: 0.8819 (mm) REVERT: LD 68 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8583 (tt) REVERT: LE 13 LEU cc_start: 0.9344 (mt) cc_final: 0.9055 (mm) REVERT: LE 54 LYS cc_start: 0.8300 (tttt) cc_final: 0.7895 (ttpt) REVERT: LF 14 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8130 (mm-30) REVERT: LF 38 LYS cc_start: 0.8801 (tttm) cc_final: 0.8569 (tttm) REVERT: LF 40 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7338 (mt-10) REVERT: LF 49 HIS cc_start: 0.6906 (p-80) cc_final: 0.6158 (p-80) REVERT: LF 54 LYS cc_start: 0.8706 (tttt) cc_final: 0.8100 (mtpp) REVERT: LF 69 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7645 (tt0) REVERT: LG 14 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8395 (tp30) REVERT: LG 40 GLU cc_start: 0.8369 (tt0) cc_final: 0.7974 (tt0) REVERT: LH 56 ARG cc_start: 0.8560 (mtp85) cc_final: 0.8219 (ttm110) REVERT: LI 56 ARG cc_start: 0.8740 (mtp85) cc_final: 0.8413 (ttm110) REVERT: LJ 13 LEU cc_start: 0.8769 (mp) cc_final: 0.8552 (mp) REVERT: LJ 34 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7037 (mp0) REVERT: LJ 38 LYS cc_start: 0.8995 (tptm) cc_final: 0.8682 (tptp) REVERT: LJ 69 GLU cc_start: 0.8437 (mm-30) cc_final: 0.8193 (mm-30) REVERT: MA 50 THR cc_start: 0.8952 (m) cc_final: 0.8489 (p) REVERT: MA 53 ILE cc_start: 0.9020 (mt) cc_final: 0.8723 (mm) REVERT: MA 54 LYS cc_start: 0.8411 (tttt) cc_final: 0.8003 (tttp) REVERT: MB 15 ASP cc_start: 0.8194 (OUTLIER) cc_final: 0.7812 (m-30) REVERT: MD 50 THR cc_start: 0.9023 (m) cc_final: 0.8300 (p) REVERT: MD 53 ILE cc_start: 0.9042 (mt) cc_final: 0.8670 (mm) REVERT: ME 50 THR cc_start: 0.8705 (m) cc_final: 0.8352 (p) REVERT: ME 54 LYS cc_start: 0.8807 (tttt) cc_final: 0.8249 (ttpt) REVERT: MF 13 LEU cc_start: 0.8605 (mt) cc_final: 0.8249 (mp) REVERT: MF 40 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7286 (mt-10) REVERT: MF 49 HIS cc_start: 0.6961 (p-80) cc_final: 0.6153 (p-80) REVERT: MG 58 LYS cc_start: 0.7838 (tttp) cc_final: 0.7458 (ttmm) REVERT: MI 54 LYS cc_start: 0.8750 (tttt) cc_final: 0.7943 (tttp) REVERT: MJ 34 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7001 (mp0) REVERT: MJ 60 TYR cc_start: 0.8651 (t80) cc_final: 0.8418 (t80) REVERT: MJ 69 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8198 (mm-30) REVERT: MK 19 VAL cc_start: 0.8711 (t) cc_final: 0.8266 (m) REVERT: NA 14 GLU cc_start: 0.8329 (pt0) cc_final: 0.8077 (tt0) REVERT: NA 37 ASP cc_start: 0.8454 (p0) cc_final: 0.8239 (p0) REVERT: NA 50 THR cc_start: 0.8957 (m) cc_final: 0.8497 (p) REVERT: NA 53 ILE cc_start: 0.9102 (mt) cc_final: 0.8841 (mm) REVERT: NB 15 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7454 (m-30) REVERT: NC 50 THR cc_start: 0.8458 (m) cc_final: 0.8180 (p) REVERT: ND 13 LEU cc_start: 0.8980 (mt) cc_final: 0.8772 (mp) REVERT: ND 50 THR cc_start: 0.9062 (m) cc_final: 0.8308 (p) REVERT: ND 53 ILE cc_start: 0.9116 (mt) cc_final: 0.8719 (mm) REVERT: NE 50 THR cc_start: 0.8879 (m) cc_final: 0.8536 (p) REVERT: NE 54 LYS cc_start: 0.8775 (tttt) cc_final: 0.8357 (ttpt) REVERT: NF 54 LYS cc_start: 0.8688 (tttt) cc_final: 0.7965 (mtpp) REVERT: NF 69 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7592 (tt0) REVERT: NG 14 GLU cc_start: 0.8469 (mm-30) cc_final: 0.8225 (tp30) REVERT: NG 34 GLU cc_start: 0.6308 (mp0) cc_final: 0.5907 (mp0) REVERT: NG 40 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7639 (mt-10) REVERT: NG 58 LYS cc_start: 0.7759 (tttp) cc_final: 0.7525 (ttmm) REVERT: NH 56 ARG cc_start: 0.8643 (mtp-110) cc_final: 0.8253 (ptp-110) REVERT: NI 56 ARG cc_start: 0.8964 (mtp85) cc_final: 0.8403 (ttm110) REVERT: NJ 34 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7013 (mp0) REVERT: NJ 38 LYS cc_start: 0.8568 (tptp) cc_final: 0.8321 (tptm) REVERT: OA 37 ASP cc_start: 0.8378 (p0) cc_final: 0.7948 (p0) REVERT: OA 40 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6446 (mp0) REVERT: OA 50 THR cc_start: 0.8856 (m) cc_final: 0.8395 (p) REVERT: OA 53 ILE cc_start: 0.9056 (mt) cc_final: 0.8775 (mm) REVERT: OA 54 LYS cc_start: 0.8579 (tttt) cc_final: 0.8180 (tttp) REVERT: OB 15 ASP cc_start: 0.8119 (OUTLIER) cc_final: 0.7726 (m-30) REVERT: OC 38 LYS cc_start: 0.8551 (ttmm) cc_final: 0.8287 (ttpt) REVERT: OC 50 THR cc_start: 0.8178 (m) cc_final: 0.7930 (p) REVERT: OD 38 LYS cc_start: 0.8717 (tttt) cc_final: 0.8510 (tptm) REVERT: OD 40 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7908 (mt-10) REVERT: OD 53 ILE cc_start: 0.9095 (mt) cc_final: 0.8852 (mm) REVERT: OE 15 ASP cc_start: 0.7779 (t0) cc_final: 0.7574 (t0) REVERT: OE 54 LYS cc_start: 0.8098 (tttt) cc_final: 0.7703 (tttp) REVERT: OF 13 LEU cc_start: 0.8620 (mt) cc_final: 0.8147 (mp) REVERT: OF 14 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7812 (mm-30) REVERT: OG 14 GLU cc_start: 0.8524 (mm-30) cc_final: 0.8307 (tp30) REVERT: OG 58 LYS cc_start: 0.8021 (ttmm) cc_final: 0.7766 (ttmm) REVERT: OG 69 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7559 (mp0) REVERT: OI 13 LEU cc_start: 0.8755 (mt) cc_final: 0.8478 (mp) REVERT: OI 56 ARG cc_start: 0.8935 (mtp85) cc_final: 0.8055 (ttm110) REVERT: OJ 34 GLU cc_start: 0.7370 (mm-30) cc_final: 0.7002 (mp0) REVERT: PA 50 THR cc_start: 0.8691 (m) cc_final: 0.8125 (p) REVERT: PB 14 GLU cc_start: 0.7767 (pt0) cc_final: 0.7446 (pt0) REVERT: PB 15 ASP cc_start: 0.8272 (OUTLIER) cc_final: 0.7815 (m-30) REVERT: PB 58 LYS cc_start: 0.8712 (tttp) cc_final: 0.8421 (ttmm) REVERT: PC 49 HIS cc_start: 0.6080 (t-90) cc_final: 0.5622 (t70) REVERT: PC 50 THR cc_start: 0.8161 (m) cc_final: 0.7867 (p) REVERT: PD 40 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7741 (tt0) REVERT: PD 50 THR cc_start: 0.8925 (m) cc_final: 0.8204 (p) REVERT: PD 53 ILE cc_start: 0.9021 (mt) cc_final: 0.8593 (mm) REVERT: PE 56 ARG cc_start: 0.8549 (mtt-85) cc_final: 0.8147 (ptp90) REVERT: PF 13 LEU cc_start: 0.8759 (mt) cc_final: 0.8521 (mp) REVERT: PF 40 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7313 (mt-10) REVERT: PG 69 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7507 (mp0) REVERT: PI 50 THR cc_start: 0.8653 (m) cc_final: 0.8279 (p) REVERT: PJ 13 LEU cc_start: 0.8888 (mp) cc_final: 0.8654 (mp) REVERT: PJ 34 GLU cc_start: 0.7461 (mm-30) cc_final: 0.7014 (mp0) REVERT: PJ 50 THR cc_start: 0.8684 (m) cc_final: 0.8468 (p) REVERT: QA 14 GLU cc_start: 0.8230 (pt0) cc_final: 0.8024 (tt0) REVERT: QA 37 ASP cc_start: 0.8765 (p0) cc_final: 0.8551 (p0) REVERT: QA 38 LYS cc_start: 0.8685 (tttp) cc_final: 0.8348 (ttmm) REVERT: QA 50 THR cc_start: 0.8936 (m) cc_final: 0.8500 (p) REVERT: QB 14 GLU cc_start: 0.7375 (pt0) cc_final: 0.7129 (pt0) REVERT: QB 15 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7565 (m-30) REVERT: QC 38 LYS cc_start: 0.8509 (ttmm) cc_final: 0.8298 (ttpt) REVERT: QC 50 THR cc_start: 0.8355 (m) cc_final: 0.8113 (p) REVERT: QD 38 LYS cc_start: 0.8796 (tttt) cc_final: 0.8524 (tptm) REVERT: QD 53 ILE cc_start: 0.9105 (mt) cc_final: 0.8867 (mm) REVERT: QD 68 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8596 (tt) REVERT: QE 50 THR cc_start: 0.8323 (m) cc_final: 0.8040 (p) REVERT: QE 54 LYS cc_start: 0.8771 (tttt) cc_final: 0.8283 (ttpt) REVERT: QF 13 LEU cc_start: 0.8679 (mt) cc_final: 0.8444 (mp) REVERT: QG 13 LEU cc_start: 0.8886 (mt) cc_final: 0.8530 (mp) REVERT: QG 14 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8362 (tp30) REVERT: QG 38 LYS cc_start: 0.9053 (tttm) cc_final: 0.8777 (tptp) REVERT: QH 56 ARG cc_start: 0.8618 (mtp85) cc_final: 0.8326 (ttm110) REVERT: QI 50 THR cc_start: 0.8779 (m) cc_final: 0.8351 (p) REVERT: QI 56 ARG cc_start: 0.8968 (mtp85) cc_final: 0.8112 (ttm110) REVERT: QJ 34 GLU cc_start: 0.7433 (mm-30) cc_final: 0.7066 (mp0) REVERT: RA 50 THR cc_start: 0.8918 (m) cc_final: 0.8487 (p) REVERT: RA 53 ILE cc_start: 0.9027 (mm) cc_final: 0.8803 (mm) REVERT: RA 54 LYS cc_start: 0.8518 (tttt) cc_final: 0.8197 (tttp) REVERT: RB 15 ASP cc_start: 0.7884 (OUTLIER) cc_final: 0.7498 (m-30) REVERT: RC 38 LYS cc_start: 0.8445 (ttmm) cc_final: 0.8229 (tttp) REVERT: RC 50 THR cc_start: 0.8202 (m) cc_final: 0.7955 (p) REVERT: RD 40 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7799 (mt-10) REVERT: RD 50 THR cc_start: 0.9051 (m) cc_final: 0.8264 (p) REVERT: RD 53 ILE cc_start: 0.9122 (mt) cc_final: 0.8704 (mm) REVERT: RD 68 ILE cc_start: 0.8816 (OUTLIER) cc_final: 0.8566 (tt) REVERT: RE 42 LEU cc_start: 0.9382 (tp) cc_final: 0.9164 (tt) REVERT: RE 54 LYS cc_start: 0.8778 (tttt) cc_final: 0.8145 (ttpt) REVERT: RE 56 ARG cc_start: 0.8478 (mtt-85) cc_final: 0.8080 (ptp-110) REVERT: RF 37 ASP cc_start: 0.8280 (OUTLIER) cc_final: 0.8060 (p0) REVERT: RF 40 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7449 (mt-10) REVERT: RF 49 HIS cc_start: 0.6649 (p90) cc_final: 0.6093 (p-80) REVERT: RF 54 LYS cc_start: 0.8721 (tttt) cc_final: 0.8330 (tttp) REVERT: RG 13 LEU cc_start: 0.8868 (mt) cc_final: 0.8569 (mp) REVERT: RG 14 GLU cc_start: 0.8690 (mm-30) cc_final: 0.8399 (tp30) REVERT: RG 34 GLU cc_start: 0.6056 (mm-30) cc_final: 0.5580 (mp0) REVERT: RG 40 GLU cc_start: 0.8335 (tt0) cc_final: 0.8131 (tt0) REVERT: RG 69 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7583 (mp0) REVERT: RH 34 GLU cc_start: 0.6211 (mp0) cc_final: 0.6000 (mp0) REVERT: RH 56 ARG cc_start: 0.8653 (mtp-110) cc_final: 0.8401 (ptp-110) REVERT: RH 58 LYS cc_start: 0.8705 (ttmm) cc_final: 0.8486 (ttmt) REVERT: RI 13 LEU cc_start: 0.8630 (mp) cc_final: 0.8016 (mt) REVERT: RI 14 GLU cc_start: 0.8418 (tp30) cc_final: 0.8124 (mm-30) REVERT: RJ 34 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6561 (mp0) REVERT: RJ 50 THR cc_start: 0.8731 (m) cc_final: 0.8507 (p) REVERT: RK 19 VAL cc_start: 0.8871 (t) cc_final: 0.8403 (m) REVERT: SA 37 ASP cc_start: 0.8604 (p0) cc_final: 0.7940 (p0) REVERT: SA 50 THR cc_start: 0.8880 (m) cc_final: 0.8352 (p) REVERT: SB 14 GLU cc_start: 0.7561 (pt0) cc_final: 0.7215 (pt0) REVERT: SB 15 ASP cc_start: 0.8281 (OUTLIER) cc_final: 0.7863 (m-30) REVERT: SD 13 LEU cc_start: 0.9251 (mp) cc_final: 0.8877 (mp) REVERT: SD 14 GLU cc_start: 0.8057 (tp30) cc_final: 0.7700 (mm-30) REVERT: SD 50 THR cc_start: 0.9063 (m) cc_final: 0.8307 (p) REVERT: SD 53 ILE cc_start: 0.9090 (mt) cc_final: 0.8706 (mm) REVERT: SE 13 LEU cc_start: 0.9248 (mt) cc_final: 0.9025 (mm) REVERT: SE 40 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7539 (tp30) REVERT: SE 53 ILE cc_start: 0.9161 (mt) cc_final: 0.8879 (mm) REVERT: SE 54 LYS cc_start: 0.7995 (tttt) cc_final: 0.7713 (ttpt) REVERT: SE 56 ARG cc_start: 0.8359 (mtt-85) cc_final: 0.8110 (ptp90) REVERT: SF 40 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7325 (mt-10) REVERT: SF 54 LYS cc_start: 0.8670 (tttt) cc_final: 0.8086 (mtpp) REVERT: SG 34 GLU cc_start: 0.6341 (mm-30) cc_final: 0.5882 (mp0) REVERT: SG 40 GLU cc_start: 0.8408 (tt0) cc_final: 0.8105 (tt0) REVERT: SG 69 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7512 (mp0) REVERT: SH 14 GLU cc_start: 0.7944 (pt0) cc_final: 0.7731 (mm-30) REVERT: SH 15 ASP cc_start: 0.7839 (p0) cc_final: 0.7613 (p0) REVERT: SH 56 ARG cc_start: 0.8493 (mtp-110) cc_final: 0.8199 (ttm110) REVERT: SH 69 GLU cc_start: 0.6970 (tp30) cc_final: 0.6369 (tp30) REVERT: SI 8 VAL cc_start: 0.9651 (m) cc_final: 0.9430 (p) REVERT: SI 56 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.8287 (ttm110) REVERT: SJ 34 GLU cc_start: 0.7441 (mm-30) cc_final: 0.6970 (mp0) REVERT: TA 50 THR cc_start: 0.8918 (m) cc_final: 0.8443 (p) REVERT: TA 53 ILE cc_start: 0.8997 (mt) cc_final: 0.8692 (mm) REVERT: TA 54 LYS cc_start: 0.8509 (tttt) cc_final: 0.8151 (tttp) REVERT: TB 14 GLU cc_start: 0.7065 (pt0) cc_final: 0.6843 (pt0) REVERT: TB 15 ASP cc_start: 0.7921 (OUTLIER) cc_final: 0.7569 (m-30) REVERT: TC 50 THR cc_start: 0.8210 (m) cc_final: 0.7949 (p) REVERT: TD 13 LEU cc_start: 0.8899 (mt) cc_final: 0.8453 (mp) REVERT: TD 14 GLU cc_start: 0.7790 (mm-30) cc_final: 0.7565 (mm-30) REVERT: TD 38 LYS cc_start: 0.8648 (tttt) cc_final: 0.8371 (tptp) REVERT: TD 50 THR cc_start: 0.9076 (m) cc_final: 0.8335 (p) REVERT: TD 53 ILE cc_start: 0.9168 (mt) cc_final: 0.8811 (mm) REVERT: TD 68 ILE cc_start: 0.8805 (OUTLIER) cc_final: 0.8593 (tt) REVERT: TE 54 LYS cc_start: 0.8311 (tttt) cc_final: 0.7838 (mtpp) REVERT: TF 14 GLU cc_start: 0.8469 (mm-30) cc_final: 0.8105 (mm-30) REVERT: TF 40 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7403 (mt-10) REVERT: TF 49 HIS cc_start: 0.6998 (p-80) cc_final: 0.6170 (p-80) REVERT: TG 34 GLU cc_start: 0.6587 (mm-30) cc_final: 0.6013 (mp0) REVERT: TG 58 LYS cc_start: 0.7981 (ttmm) cc_final: 0.7720 (ttmm) REVERT: TG 69 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7503 (mp0) REVERT: TH 14 GLU cc_start: 0.8034 (pt0) cc_final: 0.7652 (mm-30) REVERT: TH 56 ARG cc_start: 0.8595 (mtp85) cc_final: 0.8006 (ttm-80) REVERT: TJ 34 GLU cc_start: 0.7381 (mm-30) cc_final: 0.6989 (mp0) REVERT: UA 14 GLU cc_start: 0.8186 (tt0) cc_final: 0.7982 (tt0) REVERT: UA 37 ASP cc_start: 0.8496 (p0) cc_final: 0.8163 (p0) REVERT: UA 40 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7070 (mt-10) REVERT: UA 50 THR cc_start: 0.8858 (m) cc_final: 0.8332 (p) REVERT: UB 15 ASP cc_start: 0.7967 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: UB 54 LYS cc_start: 0.8852 (tttt) cc_final: 0.8219 (tttp) REVERT: UC 37 ASP cc_start: 0.7810 (p0) cc_final: 0.7059 (p0) REVERT: UC 50 THR cc_start: 0.8277 (m) cc_final: 0.8031 (p) REVERT: UD 48 GLU cc_start: 0.7577 (pm20) cc_final: 0.7300 (pm20) REVERT: UD 50 THR cc_start: 0.9142 (m) cc_final: 0.8287 (p) REVERT: UD 53 ILE cc_start: 0.9164 (mt) cc_final: 0.8732 (mm) REVERT: UE 54 LYS cc_start: 0.8337 (tttt) cc_final: 0.8133 (ttpt) REVERT: UE 56 ARG cc_start: 0.8644 (mtp85) cc_final: 0.8055 (ttm-80) REVERT: UG 13 LEU cc_start: 0.8727 (mt) cc_final: 0.8496 (mp) REVERT: UG 14 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8304 (tp30) REVERT: UG 40 GLU cc_start: 0.8287 (tt0) cc_final: 0.7666 (tt0) REVERT: UG 58 LYS cc_start: 0.7861 (tttp) cc_final: 0.7478 (ttmm) REVERT: UH 56 ARG cc_start: 0.8645 (mtp-110) cc_final: 0.8306 (ptp-110) REVERT: UI 13 LEU cc_start: 0.8361 (mp) cc_final: 0.7865 (mt) REVERT: UI 56 ARG cc_start: 0.8742 (mtp85) cc_final: 0.8480 (ttm110) REVERT: UJ 34 GLU cc_start: 0.7286 (mm-30) cc_final: 0.6989 (mp0) REVERT: UJ 38 LYS cc_start: 0.8887 (tptp) cc_final: 0.8682 (tptm) REVERT: VA 50 THR cc_start: 0.8823 (m) cc_final: 0.8296 (p) REVERT: VA 53 ILE cc_start: 0.9032 (mt) cc_final: 0.8757 (mm) REVERT: VA 54 LYS cc_start: 0.8586 (tttt) cc_final: 0.8165 (tttm) REVERT: VB 15 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: VD 40 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7966 (mt-10) REVERT: VD 50 THR cc_start: 0.9070 (m) cc_final: 0.8236 (p) REVERT: VD 53 ILE cc_start: 0.9159 (mt) cc_final: 0.8709 (mm) REVERT: VD 54 LYS cc_start: 0.8342 (OUTLIER) cc_final: 0.8093 (ttmt) REVERT: VD 68 ILE cc_start: 0.8794 (OUTLIER) cc_final: 0.8541 (tt) REVERT: VE 13 LEU cc_start: 0.9297 (mt) cc_final: 0.8980 (mm) REVERT: VE 54 LYS cc_start: 0.8014 (tttt) cc_final: 0.7681 (mtpp) REVERT: VE 56 ARG cc_start: 0.8606 (mtt-85) cc_final: 0.8080 (ptp-110) REVERT: VF 13 LEU cc_start: 0.8573 (mt) cc_final: 0.8143 (mp) REVERT: VF 40 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7400 (mt-10) REVERT: VG 58 LYS cc_start: 0.7977 (ttmm) cc_final: 0.7727 (ttmm) REVERT: VH 58 LYS cc_start: 0.8747 (ttmm) cc_final: 0.8529 (ttmm) REVERT: VI 13 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8436 (mp) REVERT: VJ 34 GLU cc_start: 0.7283 (mm-30) cc_final: 0.6564 (mp0) REVERT: VJ 50 THR cc_start: 0.8815 (m) cc_final: 0.8548 (p) REVERT: WA 37 ASP cc_start: 0.8653 (p0) cc_final: 0.8087 (p0) REVERT: WA 50 THR cc_start: 0.8893 (m) cc_final: 0.8459 (p) REVERT: WA 53 ILE cc_start: 0.9034 (mt) cc_final: 0.8715 (mm) REVERT: WA 54 LYS cc_start: 0.8562 (tttt) cc_final: 0.8151 (tttp) REVERT: WC 50 THR cc_start: 0.8311 (m) cc_final: 0.8081 (p) REVERT: WD 38 LYS cc_start: 0.8772 (tttm) cc_final: 0.8399 (tptp) REVERT: WD 50 THR cc_start: 0.9010 (m) cc_final: 0.8234 (p) REVERT: WD 53 ILE cc_start: 0.9204 (mt) cc_final: 0.8817 (mm) REVERT: WD 54 LYS cc_start: 0.8280 (OUTLIER) cc_final: 0.8079 (ttmm) REVERT: WE 54 LYS cc_start: 0.8768 (tttt) cc_final: 0.7912 (mtpp) REVERT: WE 56 ARG cc_start: 0.8167 (mtt90) cc_final: 0.7879 (ttm-80) REVERT: WF 69 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7622 (tt0) REVERT: WG 13 LEU cc_start: 0.8565 (mt) cc_final: 0.8313 (mp) REVERT: WG 14 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8315 (tp30) REVERT: WG 58 LYS cc_start: 0.7924 (tttp) cc_final: 0.7500 (ttmm) REVERT: WH 56 ARG cc_start: 0.8749 (mtp-110) cc_final: 0.8461 (ptp-110) REVERT: WI 14 GLU cc_start: 0.8507 (tp30) cc_final: 0.8167 (mm-30) REVERT: WI 60 TYR cc_start: 0.8238 (t80) cc_final: 0.7781 (t80) REVERT: WJ 50 THR cc_start: 0.8482 (m) cc_final: 0.8247 (p) REVERT: XA 14 GLU cc_start: 0.8239 (pt0) cc_final: 0.7998 (tt0) REVERT: XA 37 ASP cc_start: 0.8691 (p0) cc_final: 0.8331 (p0) REVERT: XA 50 THR cc_start: 0.8831 (m) cc_final: 0.8271 (p) REVERT: XA 54 LYS cc_start: 0.8563 (tttt) cc_final: 0.8234 (tttp) REVERT: XB 15 ASP cc_start: 0.8009 (OUTLIER) cc_final: 0.7591 (m-30) REVERT: XC 14 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7884 (mm-30) REVERT: XD 13 LEU cc_start: 0.8905 (mt) cc_final: 0.8672 (mp) REVERT: XD 38 LYS cc_start: 0.8694 (tttm) cc_final: 0.8489 (tptm) REVERT: XD 53 ILE cc_start: 0.9033 (mt) cc_final: 0.8741 (mm) REVERT: XE 42 LEU cc_start: 0.9438 (tp) cc_final: 0.9180 (tt) REVERT: XE 54 LYS cc_start: 0.8924 (tttt) cc_final: 0.8260 (ttpt) REVERT: XF 13 LEU cc_start: 0.8638 (mt) cc_final: 0.8291 (mp) REVERT: XF 14 GLU cc_start: 0.8399 (mm-30) cc_final: 0.8138 (mm-30) REVERT: XF 54 LYS cc_start: 0.8711 (tttt) cc_final: 0.8287 (tttp) REVERT: XG 13 LEU cc_start: 0.8697 (mt) cc_final: 0.8445 (mp) REVERT: XG 14 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8320 (tp30) REVERT: XG 34 GLU cc_start: 0.6525 (mm-30) cc_final: 0.6064 (mp0) REVERT: XG 40 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7291 (mt-10) REVERT: XG 58 LYS cc_start: 0.7946 (tttp) cc_final: 0.7529 (ttmm) REVERT: XI 14 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7986 (tp30) REVERT: XI 50 THR cc_start: 0.7794 (p) cc_final: 0.7590 (p) REVERT: XI 54 LYS cc_start: 0.8349 (tttt) cc_final: 0.7684 (tttp) REVERT: XJ 34 GLU cc_start: 0.7327 (mm-30) cc_final: 0.6995 (mp0) REVERT: XJ 38 LYS cc_start: 0.9126 (tptm) cc_final: 0.8715 (tptp) outliers start: 679 outliers final: 467 residues processed: 4069 average time/residue: 0.8691 time to fit residues: 6191.8073 Evaluate side-chains 3998 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 509 poor density : 3489 time to evaluate : 9.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 49 HIS Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 49 HIS Chi-restraints excluded: chain BA residue 49 HIS Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 15 ASP Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 49 HIS Chi-restraints excluded: chain CA residue 50 THR Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CF residue 18 ASN Chi-restraints excluded: chain CF residue 37 ASP Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 67 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 49 HIS Chi-restraints excluded: chain DA residue 49 HIS Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DF residue 18 ASN Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 49 HIS Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EI residue 47 THR Chi-restraints excluded: chain EI residue 61 ILE Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain GA residue 50 THR Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GE residue 36 LEU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GG residue 69 GLU Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 49 HIS Chi-restraints excluded: chain HA residue 49 HIS Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 70 SER Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain IA residue 49 HIS Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 36 LEU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 36 LEU Chi-restraints excluded: chain JE residue 56 ARG Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain KA residue 38 LYS Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 67 VAL Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 36 LEU Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 67 VAL Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 56 ARG Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 49 HIS Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain PK residue 49 HIS Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QF residue 47 THR Chi-restraints excluded: chain QF residue 49 HIS Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 50 THR Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 49 HIS Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 36 LEU Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SA residue 49 HIS Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 49 HIS Chi-restraints excluded: chain SD residue 63 THR Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SI residue 56 ARG Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 36 LEU Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 18 ASN Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 53 ILE Chi-restraints excluded: chain TF residue 70 SER Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 68 ILE Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 15 ASP Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 15 ASP Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 54 LYS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 49 HIS Chi-restraints excluded: chain WD residue 54 LYS Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 70 SER Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 15 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 0.9980 chunk 724 optimal weight: 3.9990 chunk 18 optimal weight: 8.9990 chunk 950 optimal weight: 9.9990 chunk 526 optimal weight: 10.0000 chunk 1088 optimal weight: 0.9990 chunk 881 optimal weight: 0.4980 chunk 1 optimal weight: 8.9990 chunk 651 optimal weight: 9.9990 chunk 1145 optimal weight: 10.0000 chunk 321 optimal weight: 10.0000 overall best weight: 3.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 62 GLN AC 49 HIS AG 62 GLN BB 62 GLN BG 62 GLN CG 49 HIS CG 62 GLN EC 49 HIS EG 62 GLN FB 62 GLN GB 62 GLN GC 49 HIS HB 62 GLN HG 49 HIS HJ 62 GLN IB 62 GLN IG 49 HIS IG 62 GLN JJ 62 GLN KB 62 GLN LC 49 HIS MB 62 GLN MC 49 HIS MG 62 GLN OA 62 GLN OB 62 GLN OC 49 HIS PI 62 GLN QJ 49 HIS RB 62 GLN RJ 49 HIS SC 49 HIS TG 62 GLN TJ 62 GLN UI 62 GLN VB 62 GLN VJ 49 HIS WG 62 GLN XB 62 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.5102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 110880 Z= 0.245 Angle : 0.522 6.943 148896 Z= 0.283 Chirality : 0.051 0.160 18216 Planarity : 0.002 0.037 18744 Dihedral : 4.115 19.972 14520 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.34 % Favored : 99.66 % Rotamer: Outliers : 8.48 % Allowed : 26.08 % Favored : 65.44 % 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: -1.12 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.20 (0.06), residues: 8448 loop : -1.59 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HISIG 49 PHE 0.026 0.002 PHEOA 7 TYR 0.026 0.004 TYRVK 60 ARG 0.008 0.001 ARGGK 56 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4614 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1030 poor density : 3584 time to evaluate : 9.567 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: AA 37 ASP cc_start: 0.8810 (p0) cc_final: 0.8595 (p0) REVERT: AA 50 THR cc_start: 0.8874 (m) cc_final: 0.8339 (p) REVERT: AB 58 LYS cc_start: 0.8633 (tttp) cc_final: 0.8411 (ttmm) REVERT: AC 50 THR cc_start: 0.8198 (m) cc_final: 0.7922 (p) REVERT: AD 6 ASP cc_start: 0.8063 (OUTLIER) cc_final: 0.7827 (t0) REVERT: AD 38 LYS cc_start: 0.8405 (tttt) cc_final: 0.8158 (tptm) REVERT: AD 50 THR cc_start: 0.9049 (m) cc_final: 0.8294 (p) REVERT: AD 53 ILE cc_start: 0.9145 (mt) cc_final: 0.8748 (mm) REVERT: AD 68 ILE cc_start: 0.8941 (OUTLIER) cc_final: 0.8638 (tt) REVERT: AE 34 GLU cc_start: 0.8312 (mp0) cc_final: 0.7934 (mp0) REVERT: AE 54 LYS cc_start: 0.8786 (tttt) cc_final: 0.8290 (ttpt) REVERT: AF 13 LEU cc_start: 0.8606 (mt) cc_final: 0.8373 (mt) REVERT: AF 14 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8178 (mm-30) REVERT: AG 14 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8460 (tp30) REVERT: AG 34 GLU cc_start: 0.6088 (mp0) cc_final: 0.5603 (mp0) REVERT: AG 58 LYS cc_start: 0.7915 (tttp) cc_final: 0.7597 (ttmm) REVERT: AH 14 GLU cc_start: 0.8375 (pt0) cc_final: 0.8068 (mm-30) REVERT: AH 37 ASP cc_start: 0.7882 (t0) cc_final: 0.7566 (t0) REVERT: AH 69 GLU cc_start: 0.6855 (tp30) cc_final: 0.6518 (tp30) REVERT: AI 50 THR cc_start: 0.8777 (m) cc_final: 0.8396 (p) REVERT: AJ 34 GLU cc_start: 0.7426 (mm-30) cc_final: 0.7024 (mp0) REVERT: BA 40 GLU cc_start: 0.7399 (mp0) cc_final: 0.6688 (mp0) REVERT: BA 50 THR cc_start: 0.8975 (m) cc_final: 0.8540 (p) REVERT: BA 54 LYS cc_start: 0.8604 (tttt) cc_final: 0.8165 (tttp) REVERT: BB 15 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7451 (m-30) REVERT: BC 50 THR cc_start: 0.8224 (m) cc_final: 0.7922 (p) REVERT: BD 6 ASP cc_start: 0.8094 (OUTLIER) cc_final: 0.7762 (t0) REVERT: BD 38 LYS cc_start: 0.8952 (tttt) cc_final: 0.8607 (tptm) REVERT: BD 53 ILE cc_start: 0.9108 (mt) cc_final: 0.8861 (mm) REVERT: BE 50 THR cc_start: 0.8878 (m) cc_final: 0.8455 (p) REVERT: BE 54 LYS cc_start: 0.7955 (tttt) cc_final: 0.7239 (tttm) REVERT: BE 56 ARG cc_start: 0.8386 (mtt90) cc_final: 0.8111 (ttm-80) REVERT: BF 13 LEU cc_start: 0.8660 (mt) cc_final: 0.8438 (mp) REVERT: BF 49 HIS cc_start: 0.7366 (p-80) cc_final: 0.6295 (p-80) REVERT: BG 13 LEU cc_start: 0.8750 (mt) cc_final: 0.8485 (mp) REVERT: BG 58 LYS cc_start: 0.7962 (tttp) cc_final: 0.7533 (ttmm) REVERT: BH 14 GLU cc_start: 0.7862 (pt0) cc_final: 0.7458 (mm-30) REVERT: BH 40 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7615 (tt0) REVERT: BI 50 THR cc_start: 0.8781 (m) cc_final: 0.8420 (p) REVERT: BI 54 LYS cc_start: 0.8681 (tttt) cc_final: 0.8095 (tttm) REVERT: BI 65 HIS cc_start: 0.8881 (OUTLIER) cc_final: 0.8525 (m90) REVERT: BJ 34 GLU cc_start: 0.7440 (mm-30) cc_final: 0.6994 (mp0) REVERT: CB 14 GLU cc_start: 0.8121 (pt0) cc_final: 0.7747 (pt0) REVERT: CC 49 HIS cc_start: 0.5841 (t-90) cc_final: 0.5334 (t70) REVERT: CC 50 THR cc_start: 0.8225 (m) cc_final: 0.7935 (p) REVERT: CD 40 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7934 (tt0) REVERT: CD 50 THR cc_start: 0.9011 (m) cc_final: 0.8304 (p) REVERT: CD 53 ILE cc_start: 0.9023 (mt) cc_final: 0.8635 (mm) REVERT: CE 56 ARG cc_start: 0.8313 (mtt90) cc_final: 0.8040 (ttm-80) REVERT: CF 8 VAL cc_start: 0.9458 (OUTLIER) cc_final: 0.9257 (m) REVERT: CF 13 LEU cc_start: 0.8775 (mt) cc_final: 0.8570 (mp) REVERT: CF 40 GLU cc_start: 0.8182 (tt0) cc_final: 0.7885 (tt0) REVERT: CF 54 LYS cc_start: 0.8425 (tttt) cc_final: 0.7894 (mtpp) REVERT: CG 40 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7278 (mp0) REVERT: CI 50 THR cc_start: 0.8671 (m) cc_final: 0.8320 (p) REVERT: CJ 34 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7006 (mp0) REVERT: DA 50 THR cc_start: 0.8934 (m) cc_final: 0.8474 (p) REVERT: DA 53 ILE cc_start: 0.9114 (mm) cc_final: 0.8868 (mm) REVERT: DB 15 ASP cc_start: 0.7823 (OUTLIER) cc_final: 0.7523 (m-30) REVERT: DC 38 LYS cc_start: 0.8612 (tttp) cc_final: 0.8379 (tttm) REVERT: DC 50 THR cc_start: 0.8236 (m) cc_final: 0.8024 (p) REVERT: DD 38 LYS cc_start: 0.8722 (tttt) cc_final: 0.8498 (ttmm) REVERT: DD 50 THR cc_start: 0.9060 (m) cc_final: 0.8360 (p) REVERT: DD 53 ILE cc_start: 0.9159 (mt) cc_final: 0.8839 (mm) REVERT: DD 68 ILE cc_start: 0.8949 (OUTLIER) cc_final: 0.8660 (tt) REVERT: DE 54 LYS cc_start: 0.7968 (tttt) cc_final: 0.7316 (tttm) REVERT: DE 56 ARG cc_start: 0.8199 (mtt90) cc_final: 0.7917 (ttm-80) REVERT: DF 13 LEU cc_start: 0.8684 (mt) cc_final: 0.8221 (mp) REVERT: DF 40 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7377 (mt-10) REVERT: DG 14 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8485 (tp30) REVERT: DG 58 LYS cc_start: 0.7803 (tttp) cc_final: 0.7455 (ttmm) REVERT: DI 54 LYS cc_start: 0.8617 (tttt) cc_final: 0.8121 (tttm) REVERT: DI 56 ARG cc_start: 0.8678 (mtp85) cc_final: 0.8122 (ttm110) REVERT: DI 60 TYR cc_start: 0.8276 (t80) cc_final: 0.7874 (t80) REVERT: DJ 34 GLU cc_start: 0.7442 (mm-30) cc_final: 0.6939 (mp0) REVERT: DJ 50 THR cc_start: 0.8790 (m) cc_final: 0.8530 (p) REVERT: EA 40 GLU cc_start: 0.6977 (mt-10) cc_final: 0.6668 (mt-10) REVERT: EA 50 THR cc_start: 0.8932 (m) cc_final: 0.8492 (p) REVERT: EA 54 LYS cc_start: 0.8659 (tttt) cc_final: 0.8256 (tttp) REVERT: EB 15 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: EC 50 THR cc_start: 0.8206 (m) cc_final: 0.7938 (p) REVERT: ED 6 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7534 (t0) REVERT: ED 38 LYS cc_start: 0.8827 (tttt) cc_final: 0.8567 (tptm) REVERT: ED 50 THR cc_start: 0.8929 (m) cc_final: 0.8249 (p) REVERT: ED 53 ILE cc_start: 0.9116 (mt) cc_final: 0.8758 (mm) REVERT: ED 68 ILE cc_start: 0.8798 (OUTLIER) cc_final: 0.8490 (tt) REVERT: EE 34 GLU cc_start: 0.7999 (mp0) cc_final: 0.7459 (mp0) REVERT: EE 54 LYS cc_start: 0.8747 (tttt) cc_final: 0.8254 (ttpt) REVERT: EF 13 LEU cc_start: 0.8505 (mt) cc_final: 0.8203 (mp) REVERT: EF 14 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7831 (mm-30) REVERT: EG 13 LEU cc_start: 0.8706 (mt) cc_final: 0.8468 (mp) REVERT: EG 14 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8457 (tp30) REVERT: EG 58 LYS cc_start: 0.7913 (tttp) cc_final: 0.7505 (ttmm) REVERT: EJ 34 GLU cc_start: 0.7375 (mm-30) cc_final: 0.7021 (mp0) REVERT: EJ 38 LYS cc_start: 0.8988 (tptp) cc_final: 0.8769 (tptm) REVERT: EJ 50 THR cc_start: 0.8704 (m) cc_final: 0.8466 (p) REVERT: FA 50 THR cc_start: 0.8910 (m) cc_final: 0.8523 (p) REVERT: FA 53 ILE cc_start: 0.9117 (mt) cc_final: 0.8900 (mm) REVERT: FC 40 GLU cc_start: 0.8146 (tt0) cc_final: 0.7877 (tt0) REVERT: FC 50 THR cc_start: 0.8253 (m) cc_final: 0.7963 (p) REVERT: FC 60 TYR cc_start: 0.7948 (t80) cc_final: 0.7747 (t80) REVERT: FD 40 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7767 (mt-10) REVERT: FD 50 THR cc_start: 0.8967 (m) cc_final: 0.8254 (p) REVERT: FD 53 ILE cc_start: 0.8931 (mt) cc_final: 0.8575 (mm) REVERT: FD 68 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8555 (tt) REVERT: FE 50 THR cc_start: 0.8617 (m) cc_final: 0.8293 (p) REVERT: FE 54 LYS cc_start: 0.8794 (tttt) cc_final: 0.8459 (tttp) REVERT: FF 13 LEU cc_start: 0.8544 (mt) cc_final: 0.8147 (mp) REVERT: FF 14 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7785 (mm-30) REVERT: FF 54 LYS cc_start: 0.8371 (tttt) cc_final: 0.7992 (mtpt) REVERT: FG 69 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7492 (mp0) REVERT: FH 40 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7683 (mt-10) REVERT: FH 69 GLU cc_start: 0.6889 (tp30) cc_final: 0.6579 (tp30) REVERT: FI 60 TYR cc_start: 0.8611 (t80) cc_final: 0.8351 (t80) REVERT: FJ 34 GLU cc_start: 0.7390 (mm-30) cc_final: 0.6984 (mp0) REVERT: FK 14 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7610 (mm-30) REVERT: GA 54 LYS cc_start: 0.8330 (tttt) cc_final: 0.7943 (ttmt) REVERT: GB 54 LYS cc_start: 0.8561 (tttt) cc_final: 0.7975 (tttp) REVERT: GC 50 THR cc_start: 0.8274 (m) cc_final: 0.8005 (p) REVERT: GD 6 ASP cc_start: 0.8059 (OUTLIER) cc_final: 0.7591 (t0) REVERT: GD 13 LEU cc_start: 0.8966 (mt) cc_final: 0.8328 (mp) REVERT: GD 14 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7824 (mm-30) REVERT: GD 38 LYS cc_start: 0.8647 (tttt) cc_final: 0.8335 (tptm) REVERT: GD 50 THR cc_start: 0.9009 (m) cc_final: 0.8277 (p) REVERT: GD 53 ILE cc_start: 0.9046 (mt) cc_final: 0.8690 (mm) REVERT: GD 68 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8555 (tt) REVERT: GE 50 THR cc_start: 0.8893 (m) cc_final: 0.8586 (p) REVERT: GE 54 LYS cc_start: 0.8401 (tttt) cc_final: 0.7966 (ttpt) REVERT: GF 13 LEU cc_start: 0.8562 (mt) cc_final: 0.8265 (mp) REVERT: GF 14 GLU cc_start: 0.8375 (mm-30) cc_final: 0.8137 (mm-30) REVERT: GF 40 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7485 (mt-10) REVERT: GH 56 ARG cc_start: 0.8567 (mtp-110) cc_final: 0.8329 (ptp-110) REVERT: GH 58 LYS cc_start: 0.8774 (ttmm) cc_final: 0.8568 (ttmm) REVERT: GH 69 GLU cc_start: 0.6958 (tp30) cc_final: 0.6583 (tp30) REVERT: GJ 34 GLU cc_start: 0.7405 (mm-30) cc_final: 0.7030 (mp0) REVERT: HA 14 GLU cc_start: 0.8336 (pt0) cc_final: 0.8062 (tt0) REVERT: HA 37 ASP cc_start: 0.8574 (p0) cc_final: 0.8373 (p0) REVERT: HA 50 THR cc_start: 0.9004 (m) cc_final: 0.8621 (p) REVERT: HB 58 LYS cc_start: 0.8630 (tttp) cc_final: 0.8389 (ttmm) REVERT: HC 50 THR cc_start: 0.8142 (m) cc_final: 0.7859 (p) REVERT: HD 38 LYS cc_start: 0.8401 (tttt) cc_final: 0.8150 (tptm) REVERT: HD 50 THR cc_start: 0.8981 (m) cc_final: 0.8269 (p) REVERT: HD 53 ILE cc_start: 0.9113 (mt) cc_final: 0.8730 (mm) REVERT: HE 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8441 (tttp) REVERT: HF 13 LEU cc_start: 0.8550 (mt) cc_final: 0.8218 (mp) REVERT: HF 14 GLU cc_start: 0.8347 (mm-30) cc_final: 0.8092 (mm-30) REVERT: HG 14 GLU cc_start: 0.8750 (mm-30) cc_final: 0.8430 (tp30) REVERT: HG 34 GLU cc_start: 0.6575 (OUTLIER) cc_final: 0.6266 (mm-30) REVERT: HG 40 GLU cc_start: 0.7645 (mt-10) cc_final: 0.6980 (mt-10) REVERT: HG 58 LYS cc_start: 0.7910 (tttp) cc_final: 0.7452 (ttmm) REVERT: HG 60 TYR cc_start: 0.8246 (t80) cc_final: 0.7937 (t80) REVERT: HI 50 THR cc_start: 0.8740 (m) cc_final: 0.8345 (p) REVERT: HI 54 LYS cc_start: 0.8729 (tttt) cc_final: 0.8305 (tttm) REVERT: HI 56 ARG cc_start: 0.8502 (mtp85) cc_final: 0.7998 (ttm110) REVERT: HJ 34 GLU cc_start: 0.7453 (mm-30) cc_final: 0.7004 (mp0) REVERT: IA 50 THR cc_start: 0.8880 (m) cc_final: 0.8494 (p) REVERT: IB 14 GLU cc_start: 0.7824 (pt0) cc_final: 0.7531 (pt0) REVERT: IB 54 LYS cc_start: 0.8643 (tttt) cc_final: 0.7949 (tttp) REVERT: IC 38 LYS cc_start: 0.8393 (ttmm) cc_final: 0.8162 (ttpt) REVERT: IC 50 THR cc_start: 0.8238 (m) cc_final: 0.7944 (p) REVERT: ID 6 ASP cc_start: 0.8198 (OUTLIER) cc_final: 0.7867 (t0) REVERT: ID 50 THR cc_start: 0.9038 (m) cc_final: 0.8281 (p) REVERT: ID 53 ILE cc_start: 0.9086 (mt) cc_final: 0.8627 (mm) REVERT: ID 68 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8543 (tt) REVERT: IE 54 LYS cc_start: 0.8547 (tttt) cc_final: 0.8122 (mtpp) REVERT: IE 56 ARG cc_start: 0.8604 (mtt-85) cc_final: 0.8392 (mtt-85) REVERT: IF 40 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7338 (mt-10) REVERT: IG 40 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7592 (mt-10) REVERT: IG 69 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7516 (mp0) REVERT: II 56 ARG cc_start: 0.8518 (mtp85) cc_final: 0.8164 (ttm110) REVERT: II 65 HIS cc_start: 0.8870 (OUTLIER) cc_final: 0.8556 (m90) REVERT: IJ 34 GLU cc_start: 0.7535 (mm-30) cc_final: 0.7024 (mp0) REVERT: JA 38 LYS cc_start: 0.8739 (tttp) cc_final: 0.8473 (ttmm) REVERT: JA 50 THR cc_start: 0.9006 (m) cc_final: 0.8615 (p) REVERT: JA 61 ILE cc_start: 0.8624 (mt) cc_final: 0.8092 (tt) REVERT: JB 15 ASP cc_start: 0.8009 (OUTLIER) cc_final: 0.7604 (m-30) REVERT: JC 40 GLU cc_start: 0.8035 (tt0) cc_final: 0.7759 (tt0) REVERT: JC 50 THR cc_start: 0.8385 (m) cc_final: 0.8069 (p) REVERT: JD 6 ASP cc_start: 0.8397 (OUTLIER) cc_final: 0.7862 (t0) REVERT: JD 13 LEU cc_start: 0.9115 (mt) cc_final: 0.8841 (mp) REVERT: JD 38 LYS cc_start: 0.8834 (ttmt) cc_final: 0.8502 (ttmm) REVERT: JD 40 GLU cc_start: 0.8269 (mt-10) cc_final: 0.8063 (mt-10) REVERT: JD 50 THR cc_start: 0.8965 (m) cc_final: 0.8246 (p) REVERT: JD 53 ILE cc_start: 0.9049 (mt) cc_final: 0.8696 (mm) REVERT: JD 68 ILE cc_start: 0.8748 (OUTLIER) cc_final: 0.8446 (tt) REVERT: JE 34 GLU cc_start: 0.7980 (mp0) cc_final: 0.7359 (mp0) REVERT: JE 50 THR cc_start: 0.9001 (m) cc_final: 0.8709 (p) REVERT: JE 54 LYS cc_start: 0.8352 (tttt) cc_final: 0.7855 (ttpt) REVERT: JF 13 LEU cc_start: 0.8571 (mt) cc_final: 0.8134 (mp) REVERT: JF 14 GLU cc_start: 0.8441 (mm-30) cc_final: 0.7991 (mm-30) REVERT: JF 40 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7313 (mt-10) REVERT: JF 69 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7519 (tt0) REVERT: JG 14 GLU cc_start: 0.8659 (mm-30) cc_final: 0.8390 (tp30) REVERT: JG 34 GLU cc_start: 0.6546 (OUTLIER) cc_final: 0.6203 (mm-30) REVERT: JG 38 LYS cc_start: 0.8376 (tttt) cc_final: 0.8134 (tptm) REVERT: JI 54 LYS cc_start: 0.8779 (tttt) cc_final: 0.8364 (tttm) REVERT: JI 56 ARG cc_start: 0.8339 (mtp85) cc_final: 0.7853 (ttm110) REVERT: JJ 34 GLU cc_start: 0.7470 (mm-30) cc_final: 0.7044 (mp0) REVERT: KA 50 THR cc_start: 0.8924 (m) cc_final: 0.8512 (p) REVERT: KA 53 ILE cc_start: 0.9009 (mt) cc_final: 0.8722 (mm) REVERT: KA 54 LYS cc_start: 0.8547 (tttt) cc_final: 0.8055 (tttp) REVERT: KB 14 GLU cc_start: 0.7860 (pt0) cc_final: 0.7541 (pt0) REVERT: KC 50 THR cc_start: 0.8475 (m) cc_final: 0.8189 (p) REVERT: KD 6 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7725 (t0) REVERT: KD 13 LEU cc_start: 0.9049 (mt) cc_final: 0.8733 (mp) REVERT: KD 14 GLU cc_start: 0.7831 (tm-30) cc_final: 0.7567 (tm-30) REVERT: KD 38 LYS cc_start: 0.8900 (tttt) cc_final: 0.8580 (tptm) REVERT: KD 40 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7874 (tt0) REVERT: KD 53 ILE cc_start: 0.9035 (mt) cc_final: 0.8805 (mm) REVERT: KD 68 ILE cc_start: 0.8891 (OUTLIER) cc_final: 0.8577 (tt) REVERT: KE 13 LEU cc_start: 0.9334 (mt) cc_final: 0.9082 (mm) REVERT: KE 54 LYS cc_start: 0.8326 (tttt) cc_final: 0.8000 (ttpt) REVERT: KE 56 ARG cc_start: 0.8612 (mtm-85) cc_final: 0.8238 (mtp85) REVERT: KF 13 LEU cc_start: 0.8680 (mt) cc_final: 0.8439 (mp) REVERT: KF 40 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7409 (mt-10) REVERT: KF 69 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7496 (tt0) REVERT: KG 14 GLU cc_start: 0.8701 (mm-30) cc_final: 0.8435 (tp30) REVERT: KG 34 GLU cc_start: 0.6125 (mp0) cc_final: 0.5643 (mp0) REVERT: KG 40 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7656 (mp0) REVERT: KG 58 LYS cc_start: 0.7899 (tttp) cc_final: 0.7541 (ttmm) REVERT: KH 14 GLU cc_start: 0.8045 (pt0) cc_final: 0.7802 (mm-30) REVERT: KH 69 GLU cc_start: 0.6859 (tp30) cc_final: 0.6556 (tp30) REVERT: KI 60 TYR cc_start: 0.8459 (t80) cc_final: 0.8123 (t80) REVERT: KJ 34 GLU cc_start: 0.7362 (mm-30) cc_final: 0.7013 (mp0) REVERT: KJ 38 LYS cc_start: 0.8690 (tptp) cc_final: 0.8446 (tptm) REVERT: LA 50 THR cc_start: 0.8963 (m) cc_final: 0.8539 (p) REVERT: LA 53 ILE cc_start: 0.9007 (mt) cc_final: 0.8669 (mm) REVERT: LA 54 LYS cc_start: 0.8638 (tttt) cc_final: 0.7546 (tttp) REVERT: LB 15 ASP cc_start: 0.7873 (OUTLIER) cc_final: 0.7500 (m-30) REVERT: LC 50 THR cc_start: 0.8097 (m) cc_final: 0.7896 (p) REVERT: LD 13 LEU cc_start: 0.8940 (mt) cc_final: 0.8656 (mp) REVERT: LD 14 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7656 (mm-30) REVERT: LD 50 THR cc_start: 0.9017 (m) cc_final: 0.8292 (p) REVERT: LD 53 ILE cc_start: 0.9124 (mt) cc_final: 0.8845 (mm) REVERT: LD 68 ILE cc_start: 0.8873 (OUTLIER) cc_final: 0.8576 (tt) REVERT: LE 13 LEU cc_start: 0.9333 (mt) cc_final: 0.8882 (mt) REVERT: LE 54 LYS cc_start: 0.8307 (tttt) cc_final: 0.7759 (mtpp) REVERT: LE 56 ARG cc_start: 0.8558 (mtt-85) cc_final: 0.8279 (mtt-85) REVERT: LF 13 LEU cc_start: 0.8643 (mt) cc_final: 0.8232 (mp) REVERT: LF 38 LYS cc_start: 0.8802 (tttm) cc_final: 0.8590 (tttm) REVERT: LF 40 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7413 (mt-10) REVERT: LF 49 HIS cc_start: 0.7230 (p-80) cc_final: 0.6279 (p-80) REVERT: LF 69 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7615 (tt0) REVERT: LG 40 GLU cc_start: 0.8404 (tt0) cc_final: 0.8133 (tt0) REVERT: LH 40 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7635 (tt0) REVERT: LI 56 ARG cc_start: 0.8426 (mtp85) cc_final: 0.8127 (ttm110) REVERT: LJ 34 GLU cc_start: 0.7461 (mm-30) cc_final: 0.6995 (mp0) REVERT: LJ 38 LYS cc_start: 0.9043 (tptm) cc_final: 0.8813 (tptp) REVERT: LK 40 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7048 (mt-10) REVERT: MA 34 GLU cc_start: 0.8145 (tp30) cc_final: 0.7915 (tp30) REVERT: MA 50 THR cc_start: 0.8963 (m) cc_final: 0.8529 (p) REVERT: MA 53 ILE cc_start: 0.8997 (mt) cc_final: 0.8712 (mm) REVERT: MA 54 LYS cc_start: 0.8448 (tttt) cc_final: 0.7977 (tttp) REVERT: MB 15 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7594 (m-30) REVERT: MD 6 ASP cc_start: 0.8073 (OUTLIER) cc_final: 0.7673 (t0) REVERT: MD 50 THR cc_start: 0.9003 (m) cc_final: 0.8308 (p) REVERT: MD 53 ILE cc_start: 0.9088 (mt) cc_final: 0.8737 (mm) REVERT: ME 34 GLU cc_start: 0.8007 (mp0) cc_final: 0.7690 (mp0) REVERT: ME 40 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7682 (mt-10) REVERT: ME 50 THR cc_start: 0.8824 (m) cc_final: 0.8523 (p) REVERT: ME 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8290 (ttpt) REVERT: MF 13 LEU cc_start: 0.8567 (mt) cc_final: 0.8222 (mp) REVERT: MF 14 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7868 (mm-30) REVERT: MF 40 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7316 (mt-10) REVERT: MF 49 HIS cc_start: 0.7205 (p-80) cc_final: 0.6165 (p-80) REVERT: MJ 34 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7022 (mp0) REVERT: MJ 69 GLU cc_start: 0.8423 (mm-30) cc_final: 0.8183 (mm-30) REVERT: MK 19 VAL cc_start: 0.8671 (t) cc_final: 0.8215 (m) REVERT: NA 14 GLU cc_start: 0.8357 (pt0) cc_final: 0.8088 (tt0) REVERT: NA 50 THR cc_start: 0.8973 (m) cc_final: 0.8555 (p) REVERT: NA 53 ILE cc_start: 0.9092 (mt) cc_final: 0.8839 (mm) REVERT: NB 15 ASP cc_start: 0.7799 (OUTLIER) cc_final: 0.7493 (m-30) REVERT: NC 50 THR cc_start: 0.8383 (m) cc_final: 0.8116 (p) REVERT: ND 40 GLU cc_start: 0.8110 (mt-10) cc_final: 0.7489 (tt0) REVERT: ND 50 THR cc_start: 0.9041 (m) cc_final: 0.8271 (p) REVERT: ND 53 ILE cc_start: 0.9126 (mt) cc_final: 0.8757 (mm) REVERT: ND 68 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8563 (tt) REVERT: NE 34 GLU cc_start: 0.8152 (mp0) cc_final: 0.7949 (mp0) REVERT: NE 50 THR cc_start: 0.8900 (m) cc_final: 0.8575 (p) REVERT: NE 53 ILE cc_start: 0.9293 (mt) cc_final: 0.8975 (mm) REVERT: NE 54 LYS cc_start: 0.8396 (tttt) cc_final: 0.8086 (ttpt) REVERT: NF 69 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7548 (tt0) REVERT: NG 34 GLU cc_start: 0.6318 (mp0) cc_final: 0.5893 (mp0) REVERT: NG 40 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7784 (mt-10) REVERT: NG 58 LYS cc_start: 0.7891 (tttp) cc_final: 0.7593 (ttmm) REVERT: NH 56 ARG cc_start: 0.8704 (mtp-110) cc_final: 0.8217 (ptp-110) REVERT: NI 60 TYR cc_start: 0.8283 (t80) cc_final: 0.7967 (t80) REVERT: NI 65 HIS cc_start: 0.8873 (OUTLIER) cc_final: 0.8513 (m90) REVERT: NJ 34 GLU cc_start: 0.7392 (mm-30) cc_final: 0.7015 (mp0) REVERT: OA 37 ASP cc_start: 0.8366 (p0) cc_final: 0.7998 (p0) REVERT: OA 40 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6477 (mp0) REVERT: OA 50 THR cc_start: 0.8898 (m) cc_final: 0.8485 (p) REVERT: OA 53 ILE cc_start: 0.9055 (mt) cc_final: 0.8770 (mm) REVERT: OA 54 LYS cc_start: 0.8611 (tttt) cc_final: 0.8157 (tttp) REVERT: OB 15 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7455 (m-30) REVERT: OC 38 LYS cc_start: 0.8599 (ttmm) cc_final: 0.8323 (tttm) REVERT: OC 50 THR cc_start: 0.8200 (m) cc_final: 0.7914 (p) REVERT: OD 6 ASP cc_start: 0.8060 (OUTLIER) cc_final: 0.7699 (t0) REVERT: OD 38 LYS cc_start: 0.8878 (tttt) cc_final: 0.8555 (tptm) REVERT: OD 53 ILE cc_start: 0.9115 (mt) cc_final: 0.8873 (mm) REVERT: OE 54 LYS cc_start: 0.8651 (tttt) cc_final: 0.8328 (ttpt) REVERT: OF 13 LEU cc_start: 0.8584 (mt) cc_final: 0.8135 (mp) REVERT: OF 14 GLU cc_start: 0.8352 (mm-30) cc_final: 0.7815 (mm-30) REVERT: OH 15 ASP cc_start: 0.7999 (p0) cc_final: 0.7626 (p0) REVERT: OI 54 LYS cc_start: 0.8628 (tttt) cc_final: 0.8273 (tttm) REVERT: OI 56 ARG cc_start: 0.8907 (mtp85) cc_final: 0.8347 (ttm110) REVERT: OI 65 HIS cc_start: 0.8866 (OUTLIER) cc_final: 0.8499 (m90) REVERT: OJ 34 GLU cc_start: 0.7420 (mm-30) cc_final: 0.7000 (mp0) REVERT: PA 50 THR cc_start: 0.8957 (m) cc_final: 0.8521 (p) REVERT: PB 14 GLU cc_start: 0.7577 (pt0) cc_final: 0.7215 (pt0) REVERT: PC 50 THR cc_start: 0.8242 (m) cc_final: 0.7910 (p) REVERT: PD 6 ASP cc_start: 0.8096 (OUTLIER) cc_final: 0.7778 (t0) REVERT: PD 40 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7808 (tt0) REVERT: PD 50 THR cc_start: 0.8964 (m) cc_final: 0.8228 (p) REVERT: PD 53 ILE cc_start: 0.9024 (mt) cc_final: 0.8603 (mm) REVERT: PF 13 LEU cc_start: 0.8713 (mt) cc_final: 0.8460 (mp) REVERT: PF 40 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7353 (mt-10) REVERT: PG 58 LYS cc_start: 0.8125 (ttmm) cc_final: 0.7908 (ttmm) REVERT: PG 69 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7460 (mp0) REVERT: PH 56 ARG cc_start: 0.8808 (ptp-110) cc_final: 0.8511 (ttm110) REVERT: PH 58 LYS cc_start: 0.8898 (ttmm) cc_final: 0.8628 (ttmm) REVERT: PI 50 THR cc_start: 0.8685 (m) cc_final: 0.8328 (p) REVERT: PJ 34 GLU cc_start: 0.7508 (mm-30) cc_final: 0.7015 (mp0) REVERT: QA 14 GLU cc_start: 0.8317 (pt0) cc_final: 0.8075 (tt0) REVERT: QA 37 ASP cc_start: 0.8565 (p0) cc_final: 0.8345 (p0) REVERT: QA 38 LYS cc_start: 0.8589 (tttp) cc_final: 0.8335 (ttmm) REVERT: QA 50 THR cc_start: 0.8992 (m) cc_final: 0.8574 (p) REVERT: QB 14 GLU cc_start: 0.7815 (pt0) cc_final: 0.7469 (pt0) REVERT: QC 50 THR cc_start: 0.8296 (m) cc_final: 0.8053 (p) REVERT: QD 38 LYS cc_start: 0.8799 (tttt) cc_final: 0.8469 (tptm) REVERT: QD 53 ILE cc_start: 0.9102 (mt) cc_final: 0.8845 (mm) REVERT: QD 68 ILE cc_start: 0.8963 (OUTLIER) cc_final: 0.8650 (tt) REVERT: QE 50 THR cc_start: 0.8309 (m) cc_final: 0.8086 (p) REVERT: QE 54 LYS cc_start: 0.8818 (tttt) cc_final: 0.8354 (tttm) REVERT: QG 38 LYS cc_start: 0.9060 (tttm) cc_final: 0.8820 (tptp) REVERT: QI 50 THR cc_start: 0.8773 (m) cc_final: 0.8360 (p) REVERT: QI 54 LYS cc_start: 0.8596 (tttt) cc_final: 0.8231 (tttm) REVERT: QJ 34 GLU cc_start: 0.7471 (mm-30) cc_final: 0.7082 (mp0) REVERT: RA 50 THR cc_start: 0.8910 (m) cc_final: 0.8531 (p) REVERT: RA 54 LYS cc_start: 0.8580 (tttt) cc_final: 0.8156 (tttp) REVERT: RB 15 ASP cc_start: 0.7838 (OUTLIER) cc_final: 0.7557 (m-30) REVERT: RC 38 LYS cc_start: 0.8636 (ttmm) cc_final: 0.8388 (ttpt) REVERT: RC 50 THR cc_start: 0.8220 (m) cc_final: 0.7953 (p) REVERT: RD 50 THR cc_start: 0.9031 (m) cc_final: 0.8256 (p) REVERT: RD 53 ILE cc_start: 0.9242 (mt) cc_final: 0.8847 (mm) REVERT: RD 68 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8584 (tt) REVERT: RE 34 GLU cc_start: 0.7925 (mp0) cc_final: 0.7462 (mp0) REVERT: RE 54 LYS cc_start: 0.8989 (tttt) cc_final: 0.8327 (ttpt) REVERT: RF 40 GLU cc_start: 0.7647 (mt-10) cc_final: 0.7380 (mt-10) REVERT: RF 49 HIS cc_start: 0.6876 (p90) cc_final: 0.6020 (p-80) REVERT: RG 40 GLU cc_start: 0.8459 (tt0) cc_final: 0.8163 (tt0) REVERT: RG 69 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7518 (mp0) REVERT: RH 56 ARG cc_start: 0.8588 (mtp-110) cc_final: 0.8279 (ptp-110) REVERT: RI 56 ARG cc_start: 0.8804 (mtp85) cc_final: 0.8430 (ttm110) REVERT: RJ 34 GLU cc_start: 0.7322 (mm-30) cc_final: 0.6589 (mp0) REVERT: RJ 50 THR cc_start: 0.8707 (m) cc_final: 0.8387 (p) REVERT: RK 19 VAL cc_start: 0.8869 (t) cc_final: 0.8351 (m) REVERT: SA 37 ASP cc_start: 0.8776 (p0) cc_final: 0.8364 (p0) REVERT: SA 40 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6494 (mp0) REVERT: SA 50 THR cc_start: 0.8963 (m) cc_final: 0.8564 (p) REVERT: SB 14 GLU cc_start: 0.7751 (pt0) cc_final: 0.7350 (pt0) REVERT: SD 6 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7850 (t0) REVERT: SD 13 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8792 (mp) REVERT: SD 14 GLU cc_start: 0.8076 (tp30) cc_final: 0.7752 (mm-30) REVERT: SD 38 LYS cc_start: 0.8723 (ttmt) cc_final: 0.8469 (ttmm) REVERT: SD 40 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7723 (tt0) REVERT: SD 50 THR cc_start: 0.9046 (m) cc_final: 0.8284 (p) REVERT: SD 53 ILE cc_start: 0.9106 (mt) cc_final: 0.8712 (mm) REVERT: SE 37 ASP cc_start: 0.8355 (p0) cc_final: 0.8115 (p0) REVERT: SE 56 ARG cc_start: 0.8556 (mtt-85) cc_final: 0.8221 (ptp90) REVERT: SF 14 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8219 (mm-30) REVERT: SF 40 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7383 (mt-10) REVERT: SF 54 LYS cc_start: 0.8632 (tttt) cc_final: 0.8029 (mtpp) REVERT: SG 69 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7490 (mp0) REVERT: SH 56 ARG cc_start: 0.8546 (mtp-110) cc_final: 0.8329 (ptp-110) REVERT: SH 69 GLU cc_start: 0.7029 (tp30) cc_final: 0.6729 (tp30) REVERT: SI 8 VAL cc_start: 0.9699 (OUTLIER) cc_final: 0.9486 (p) REVERT: SI 54 LYS cc_start: 0.8815 (tttt) cc_final: 0.8304 (tttm) REVERT: SI 56 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7988 (mtp85) REVERT: SJ 34 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7002 (mp0) REVERT: TA 50 THR cc_start: 0.8954 (m) cc_final: 0.8542 (p) REVERT: TA 53 ILE cc_start: 0.9050 (mt) cc_final: 0.8648 (mm) REVERT: TA 54 LYS cc_start: 0.8561 (tttt) cc_final: 0.8223 (tttm) REVERT: TB 14 GLU cc_start: 0.7157 (pt0) cc_final: 0.6836 (pt0) REVERT: TB 15 ASP cc_start: 0.7968 (OUTLIER) cc_final: 0.7547 (m-30) REVERT: TC 50 THR cc_start: 0.8233 (m) cc_final: 0.7953 (p) REVERT: TD 13 LEU cc_start: 0.8940 (mt) cc_final: 0.8399 (mp) REVERT: TD 14 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7631 (mm-30) REVERT: TD 38 LYS cc_start: 0.8725 (tttt) cc_final: 0.8514 (tptm) REVERT: TD 50 THR cc_start: 0.9044 (m) cc_final: 0.8314 (p) REVERT: TD 53 ILE cc_start: 0.9172 (mt) cc_final: 0.8844 (mm) REVERT: TD 68 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8562 (tt) REVERT: TE 34 GLU cc_start: 0.8058 (mp0) cc_final: 0.7711 (mp0) REVERT: TE 54 LYS cc_start: 0.8556 (tttt) cc_final: 0.8166 (ttpt) REVERT: TF 40 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7421 (mt-10) REVERT: TG 13 LEU cc_start: 0.8662 (mt) cc_final: 0.8444 (mp) REVERT: TH 14 GLU cc_start: 0.8137 (pt0) cc_final: 0.7649 (mm-30) REVERT: TH 40 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7691 (mt-10) REVERT: TI 8 VAL cc_start: 0.9620 (OUTLIER) cc_final: 0.9394 (p) REVERT: TJ 34 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6988 (mp0) REVERT: TJ 40 GLU cc_start: 0.7844 (mp0) cc_final: 0.7604 (mp0) REVERT: UA 37 ASP cc_start: 0.8532 (p0) cc_final: 0.8296 (p0) REVERT: UA 38 LYS cc_start: 0.8587 (ttmm) cc_final: 0.8385 (ttmm) REVERT: UA 50 THR cc_start: 0.8977 (m) cc_final: 0.8574 (p) REVERT: UC 38 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8283 (tttp) REVERT: UC 50 THR cc_start: 0.8291 (m) cc_final: 0.8056 (p) REVERT: UD 14 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7635 (mm-30) REVERT: UD 40 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7913 (mt-10) REVERT: UD 50 THR cc_start: 0.9044 (m) cc_final: 0.8239 (p) REVERT: UD 53 ILE cc_start: 0.9189 (mt) cc_final: 0.8737 (mm) REVERT: UE 34 GLU cc_start: 0.7888 (mp0) cc_final: 0.7160 (mp0) REVERT: UE 54 LYS cc_start: 0.8349 (tttt) cc_final: 0.7925 (tttm) REVERT: UE 56 ARG cc_start: 0.8693 (mtp85) cc_final: 0.8124 (ttm-80) REVERT: UG 13 LEU cc_start: 0.8762 (mt) cc_final: 0.8539 (mp) REVERT: UG 14 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8470 (tp30) REVERT: UG 40 GLU cc_start: 0.8202 (tt0) cc_final: 0.7847 (tt0) REVERT: UG 58 LYS cc_start: 0.7986 (tttp) cc_final: 0.7627 (ttmm) REVERT: UH 56 ARG cc_start: 0.8567 (mtp-110) cc_final: 0.8302 (ptp-110) REVERT: UI 54 LYS cc_start: 0.8708 (tttt) cc_final: 0.8268 (tttm) REVERT: UI 56 ARG cc_start: 0.8610 (mtp85) cc_final: 0.8058 (ttm110) REVERT: UJ 34 GLU cc_start: 0.7320 (mm-30) cc_final: 0.6970 (mp0) REVERT: VA 50 THR cc_start: 0.8874 (m) cc_final: 0.8429 (p) REVERT: VA 53 ILE cc_start: 0.9038 (mt) cc_final: 0.8749 (mm) REVERT: VA 54 LYS cc_start: 0.8600 (tttt) cc_final: 0.8118 (tttp) REVERT: VB 15 ASP cc_start: 0.7834 (OUTLIER) cc_final: 0.7531 (m-30) REVERT: VB 60 TYR cc_start: 0.7332 (t80) cc_final: 0.7104 (t80) REVERT: VD 50 THR cc_start: 0.9045 (m) cc_final: 0.8220 (p) REVERT: VD 53 ILE cc_start: 0.9221 (mt) cc_final: 0.8793 (mm) REVERT: VD 68 ILE cc_start: 0.8919 (OUTLIER) cc_final: 0.8612 (tt) REVERT: VE 54 LYS cc_start: 0.8131 (tttt) cc_final: 0.7865 (ttpt) REVERT: VE 56 ARG cc_start: 0.8587 (mtt-85) cc_final: 0.8064 (ptp-110) REVERT: VF 14 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7817 (mm-30) REVERT: VF 38 LYS cc_start: 0.8795 (tptt) cc_final: 0.8586 (tppt) REVERT: VF 40 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7441 (mt-10) REVERT: VH 40 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7768 (mt-10) REVERT: VI 54 LYS cc_start: 0.8442 (tttt) cc_final: 0.7709 (tttp) REVERT: VJ 34 GLU cc_start: 0.7296 (mm-30) cc_final: 0.6606 (mp0) REVERT: VJ 50 THR cc_start: 0.8786 (m) cc_final: 0.8528 (p) REVERT: WA 50 THR cc_start: 0.8911 (m) cc_final: 0.8537 (p) REVERT: WA 53 ILE cc_start: 0.9040 (mt) cc_final: 0.8671 (mm) REVERT: WA 54 LYS cc_start: 0.8612 (tttt) cc_final: 0.8154 (tttp) REVERT: WC 50 THR cc_start: 0.8302 (m) cc_final: 0.8079 (p) REVERT: WD 38 LYS cc_start: 0.8757 (tttm) cc_final: 0.8408 (tptp) REVERT: WD 50 THR cc_start: 0.8993 (m) cc_final: 0.8217 (p) REVERT: WD 53 ILE cc_start: 0.9207 (mt) cc_final: 0.8802 (mm) REVERT: WD 54 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.8131 (ttmt) REVERT: WD 68 ILE cc_start: 0.8889 (OUTLIER) cc_final: 0.8586 (tt) REVERT: WE 34 GLU cc_start: 0.7976 (mp0) cc_final: 0.7736 (mp0) REVERT: WE 54 LYS cc_start: 0.8577 (tttt) cc_final: 0.8242 (ttpt) REVERT: WE 56 ARG cc_start: 0.8264 (mtt90) cc_final: 0.7869 (ttm-80) REVERT: WF 69 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7592 (tt0) REVERT: WG 13 LEU cc_start: 0.8520 (mt) cc_final: 0.8291 (mp) REVERT: WG 58 LYS cc_start: 0.7893 (tttp) cc_final: 0.7494 (ttmm) REVERT: WH 56 ARG cc_start: 0.8829 (mtp-110) cc_final: 0.8420 (ptp-110) REVERT: WJ 50 THR cc_start: 0.8713 (m) cc_final: 0.8464 (p) REVERT: XA 37 ASP cc_start: 0.8574 (p0) cc_final: 0.8221 (p0) REVERT: XA 40 GLU cc_start: 0.6965 (mt-10) cc_final: 0.6486 (mp0) REVERT: XA 50 THR cc_start: 0.8891 (m) cc_final: 0.8440 (p) REVERT: XA 54 LYS cc_start: 0.8659 (tttt) cc_final: 0.8253 (tttp) REVERT: XD 13 LEU cc_start: 0.8984 (mt) cc_final: 0.8710 (mp) REVERT: XD 38 LYS cc_start: 0.8743 (tttm) cc_final: 0.8476 (tptm) REVERT: XD 53 ILE cc_start: 0.9023 (mt) cc_final: 0.8775 (mm) REVERT: XD 68 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8540 (tt) REVERT: XE 42 LEU cc_start: 0.9410 (tp) cc_final: 0.9157 (tt) REVERT: XE 54 LYS cc_start: 0.8959 (tttt) cc_final: 0.8457 (tttm) REVERT: XF 13 LEU cc_start: 0.8660 (mt) cc_final: 0.8405 (mp) REVERT: XG 58 LYS cc_start: 0.7951 (tttp) cc_final: 0.7531 (ttmm) REVERT: XH 40 GLU cc_start: 0.8211 (mt-10) cc_final: 0.7818 (mt-10) REVERT: XI 14 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.8039 (tp30) REVERT: XI 50 THR cc_start: 0.7915 (p) cc_final: 0.7657 (p) REVERT: XI 54 LYS cc_start: 0.8406 (tttt) cc_final: 0.7701 (tttp) REVERT: XI 60 TYR cc_start: 0.8252 (t80) cc_final: 0.7740 (t80) REVERT: XI 65 HIS cc_start: 0.8887 (OUTLIER) cc_final: 0.8523 (m90) REVERT: XJ 34 GLU cc_start: 0.7398 (mm-30) cc_final: 0.6992 (mp0) REVERT: XJ 38 LYS cc_start: 0.9052 (tptm) cc_final: 0.8750 (tptp) outliers start: 1030 outliers final: 736 residues processed: 4128 average time/residue: 0.8727 time to fit residues: 6380.9809 Evaluate side-chains 4226 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 795 poor density : 3431 time to evaluate : 9.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 49 HIS Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 6 ASP Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 56 ARG Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AF residue 70 SER Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 49 HIS Chi-restraints excluded: chain BA residue 49 HIS Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 6 ASP Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BE residue 68 ILE Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BI residue 65 HIS Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 49 HIS Chi-restraints excluded: chain CA residue 50 THR Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 36 LEU Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 8 VAL Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 49 HIS Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 6 ASP Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 49 HIS Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 15 ASP Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 56 ARG Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 17 VAL Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 47 THR Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 61 ILE Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 37 ASP Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 47 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 37 ASP Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 6 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 49 HIS Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 61 ILE Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 49 HIS Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HF residue 70 SER Chi-restraints excluded: chain HG residue 17 VAL Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 61 ILE Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 18 ASN Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 6 ASP Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 61 ILE Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 14 GLU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain II residue 65 HIS Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JD residue 6 ASP Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JF residue 70 SER Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 6 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 36 LEU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 68 ILE Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 40 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 8 VAL Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MD residue 6 ASP Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 36 LEU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 56 ARG Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MF residue 70 SER Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 50 THR Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 15 ASP Chi-restraints excluded: chain NE residue 56 ARG Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 6 ASP Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 37 ASP Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 37 ASP Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PD residue 6 ASP Chi-restraints excluded: chain PD residue 14 GLU Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 49 HIS Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 18 ASN Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 47 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 37 ASP Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 49 HIS Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 36 LEU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RI residue 67 VAL Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 6 ASP Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 49 HIS Chi-restraints excluded: chain SD residue 63 THR Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 36 LEU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SG residue 67 VAL Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 56 ARG Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 36 LEU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 53 ILE Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TF residue 70 SER Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 67 VAL Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 68 ILE Chi-restraints excluded: chain UA residue 49 HIS Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 38 LYS Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 14 GLU Chi-restraints excluded: chain VE residue 36 LEU Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 68 ILE Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 14 GLU Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VI residue 67 VAL Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 61 ILE Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 54 LYS Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 63 THR Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WF residue 70 SER Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WG residue 67 VAL Chi-restraints excluded: chain WH residue 37 ASP Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 37 ASP Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 65 HIS Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 9.9990 chunk 1149 optimal weight: 10.0000 chunk 252 optimal weight: 2.9990 chunk 749 optimal weight: 9.9990 chunk 314 optimal weight: 10.0000 chunk 1277 optimal weight: 4.9990 chunk 1060 optimal weight: 10.0000 chunk 591 optimal weight: 9.9990 chunk 106 optimal weight: 9.9990 chunk 422 optimal weight: 8.9990 chunk 670 optimal weight: 9.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AI 62 GLN BG 49 HIS BG 62 GLN BI 62 GLN CF 18 ASN CG 49 HIS CI 62 GLN DB 62 GLN DI 62 GLN EB 62 GLN EC 49 HIS EI 62 GLN FI 62 GLN GC 49 HIS GG 62 GLN GI 62 GLN HG 49 HIS HI 62 GLN HJ 62 GLN IG 49 HIS II 62 GLN JF 18 ASN JG 49 HIS JI 62 GLN JJ 62 GLN KI 62 GLN LC 49 HIS LI 62 GLN MC 49 HIS MF 49 HIS MI 62 GLN NB 62 GLN NI 62 GLN OC 49 HIS OI 62 GLN PG 49 HIS QF 49 HIS QG 49 HIS QI 62 GLN RI 62 GLN SC 49 HIS SD 62 GLN SI 62 GLN TI 62 GLN VF 49 HIS VI 62 GLN VJ 49 HIS VJ 62 GLN WI 62 GLN XI 62 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.5410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.059 110880 Z= 0.520 Angle : 0.647 7.996 148896 Z= 0.351 Chirality : 0.053 0.176 18216 Planarity : 0.003 0.035 18744 Dihedral : 4.841 20.019 14520 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 11.12 % Allowed : 25.58 % Favored : 63.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.58 (0.05), residues: 9768 loop : -1.52 (0.08), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HISHG 49 PHE 0.025 0.003 PHEWA 7 TYR 0.029 0.004 TYROK 60 ARG 0.007 0.001 ARGGK 56 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4884 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1350 poor density : 3534 time to evaluate : 8.736 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: AA 50 THR cc_start: 0.9050 (m) cc_final: 0.8658 (p) REVERT: AB 54 LYS cc_start: 0.8669 (tttt) cc_final: 0.7951 (mtpp) REVERT: AC 50 THR cc_start: 0.8278 (m) cc_final: 0.8031 (p) REVERT: AD 38 LYS cc_start: 0.8477 (tttt) cc_final: 0.8265 (tptm) REVERT: AD 50 THR cc_start: 0.9053 (m) cc_final: 0.8270 (p) REVERT: AD 53 ILE cc_start: 0.9144 (mt) cc_final: 0.8705 (mm) REVERT: AD 68 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8718 (tt) REVERT: AE 34 GLU cc_start: 0.8163 (mp0) cc_final: 0.7798 (mp0) REVERT: AE 54 LYS cc_start: 0.8934 (tttt) cc_final: 0.8352 (ttpt) REVERT: AG 34 GLU cc_start: 0.6309 (mp0) cc_final: 0.5971 (mm-30) REVERT: AH 14 GLU cc_start: 0.8036 (pt0) cc_final: 0.7161 (pm20) REVERT: AH 34 GLU cc_start: 0.6050 (mp0) cc_final: 0.5849 (mp0) REVERT: AH 40 GLU cc_start: 0.7626 (mt-10) cc_final: 0.6000 (mt-10) REVERT: AH 69 GLU cc_start: 0.7203 (tp30) cc_final: 0.6806 (tp30) REVERT: AI 6 ASP cc_start: 0.6748 (OUTLIER) cc_final: 0.6501 (t0) REVERT: AI 50 THR cc_start: 0.8739 (m) cc_final: 0.8345 (p) REVERT: AI 65 HIS cc_start: 0.8961 (OUTLIER) cc_final: 0.8671 (m90) REVERT: AJ 34 GLU cc_start: 0.7430 (mm-30) cc_final: 0.6973 (mp0) REVERT: AJ 63 THR cc_start: 0.9405 (OUTLIER) cc_final: 0.9160 (t) REVERT: BA 50 THR cc_start: 0.9007 (m) cc_final: 0.8595 (p) REVERT: BA 54 LYS cc_start: 0.8690 (tttt) cc_final: 0.7681 (tttp) REVERT: BC 50 THR cc_start: 0.8306 (m) cc_final: 0.8002 (p) REVERT: BC 54 LYS cc_start: 0.8342 (tttt) cc_final: 0.7999 (mtpp) REVERT: BD 38 LYS cc_start: 0.8999 (tttt) cc_final: 0.8642 (tptm) REVERT: BD 40 GLU cc_start: 0.8532 (tt0) cc_final: 0.8305 (tt0) REVERT: BD 53 ILE cc_start: 0.9127 (mt) cc_final: 0.8773 (mm) REVERT: BD 68 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8578 (tt) REVERT: BE 34 GLU cc_start: 0.7909 (mp0) cc_final: 0.7255 (mp0) REVERT: BE 50 THR cc_start: 0.8895 (m) cc_final: 0.8555 (p) REVERT: BE 54 LYS cc_start: 0.8276 (tttt) cc_final: 0.7572 (tttm) REVERT: BE 56 ARG cc_start: 0.8323 (mtt90) cc_final: 0.7975 (ttm-80) REVERT: BG 13 LEU cc_start: 0.8740 (mt) cc_final: 0.8194 (tt) REVERT: BG 34 GLU cc_start: 0.6510 (OUTLIER) cc_final: 0.6212 (mm-30) REVERT: BG 58 LYS cc_start: 0.8161 (tttp) cc_final: 0.7738 (ttmm) REVERT: BI 50 THR cc_start: 0.8736 (m) cc_final: 0.8380 (p) REVERT: BI 65 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8529 (m90) REVERT: BJ 34 GLU cc_start: 0.7424 (mm-30) cc_final: 0.6919 (mp0) REVERT: BK 40 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7096 (mt-10) REVERT: BK 50 THR cc_start: 0.9379 (m) cc_final: 0.8929 (p) REVERT: CB 14 GLU cc_start: 0.8335 (pt0) cc_final: 0.8044 (pt0) REVERT: CB 54 LYS cc_start: 0.8594 (tttt) cc_final: 0.7912 (tttp) REVERT: CC 50 THR cc_start: 0.8299 (m) cc_final: 0.7995 (p) REVERT: CC 54 LYS cc_start: 0.8374 (tttt) cc_final: 0.7823 (mtpp) REVERT: CD 40 GLU cc_start: 0.8457 (mt-10) cc_final: 0.7980 (tt0) REVERT: CD 50 THR cc_start: 0.9004 (m) cc_final: 0.8250 (p) REVERT: CD 53 ILE cc_start: 0.9052 (mt) cc_final: 0.8587 (mm) REVERT: CD 68 ILE cc_start: 0.8825 (OUTLIER) cc_final: 0.8510 (tt) REVERT: CE 56 ARG cc_start: 0.8358 (mtt90) cc_final: 0.8069 (ttm-80) REVERT: CG 38 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.7920 (tptm) REVERT: CI 6 ASP cc_start: 0.6691 (OUTLIER) cc_final: 0.6450 (t0) REVERT: CI 50 THR cc_start: 0.8657 (m) cc_final: 0.8306 (p) REVERT: CI 65 HIS cc_start: 0.8936 (OUTLIER) cc_final: 0.8599 (m90) REVERT: CJ 34 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6969 (mp0) REVERT: DA 34 GLU cc_start: 0.8274 (tp30) cc_final: 0.7998 (tp30) REVERT: DA 49 HIS cc_start: 0.7416 (OUTLIER) cc_final: 0.7097 (m90) REVERT: DA 50 THR cc_start: 0.8986 (m) cc_final: 0.8602 (p) REVERT: DC 54 LYS cc_start: 0.8414 (tttt) cc_final: 0.7919 (mtpp) REVERT: DD 38 LYS cc_start: 0.8817 (tttt) cc_final: 0.8575 (ttmm) REVERT: DD 50 THR cc_start: 0.9072 (m) cc_final: 0.8297 (p) REVERT: DD 53 ILE cc_start: 0.9204 (mt) cc_final: 0.8811 (mm) REVERT: DD 68 ILE cc_start: 0.8891 (OUTLIER) cc_final: 0.8608 (tt) REVERT: DE 56 ARG cc_start: 0.8172 (mtt90) cc_final: 0.7827 (ttm-80) REVERT: DF 40 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7554 (mt-10) REVERT: DF 54 LYS cc_start: 0.8945 (tttt) cc_final: 0.8632 (tttt) REVERT: DG 13 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8243 (tt) REVERT: DG 38 LYS cc_start: 0.8383 (tttp) cc_final: 0.7800 (tptm) REVERT: DI 6 ASP cc_start: 0.6926 (OUTLIER) cc_final: 0.6690 (t0) REVERT: DJ 34 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6958 (mp0) REVERT: DJ 50 THR cc_start: 0.8703 (m) cc_final: 0.8424 (p) REVERT: EA 37 ASP cc_start: 0.8368 (p0) cc_final: 0.7723 (p0) REVERT: EA 50 THR cc_start: 0.8987 (m) cc_final: 0.8592 (p) REVERT: EA 54 LYS cc_start: 0.8638 (tttt) cc_final: 0.8206 (tttp) REVERT: EA 68 ILE cc_start: 0.8469 (tt) cc_final: 0.8249 (tp) REVERT: EC 50 THR cc_start: 0.8252 (m) cc_final: 0.8020 (p) REVERT: EC 54 LYS cc_start: 0.8353 (tttt) cc_final: 0.7886 (mtpp) REVERT: ED 38 LYS cc_start: 0.8858 (tttt) cc_final: 0.8423 (tptp) REVERT: ED 50 THR cc_start: 0.9094 (m) cc_final: 0.8374 (p) REVERT: ED 53 ILE cc_start: 0.9150 (mt) cc_final: 0.8695 (mm) REVERT: ED 68 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8550 (tt) REVERT: EE 34 GLU cc_start: 0.8005 (mp0) cc_final: 0.7557 (mp0) REVERT: EE 54 LYS cc_start: 0.8853 (tttt) cc_final: 0.8331 (ttpt) REVERT: EF 13 LEU cc_start: 0.8490 (mt) cc_final: 0.8058 (mp) REVERT: EF 14 GLU cc_start: 0.8420 (mm-30) cc_final: 0.7999 (mm-30) REVERT: EG 14 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8627 (tp30) REVERT: EG 58 LYS cc_start: 0.8095 (tttp) cc_final: 0.7656 (ttmm) REVERT: EI 6 ASP cc_start: 0.6943 (OUTLIER) cc_final: 0.6730 (t0) REVERT: EJ 34 GLU cc_start: 0.7421 (mm-30) cc_final: 0.6965 (mp0) REVERT: EJ 50 THR cc_start: 0.8731 (m) cc_final: 0.8479 (p) REVERT: FA 50 THR cc_start: 0.8929 (m) cc_final: 0.8561 (p) REVERT: FA 53 ILE cc_start: 0.9010 (mt) cc_final: 0.8693 (mm) REVERT: FB 54 LYS cc_start: 0.8642 (tttt) cc_final: 0.7965 (tttp) REVERT: FC 50 THR cc_start: 0.8333 (m) cc_final: 0.8027 (p) REVERT: FC 54 LYS cc_start: 0.8343 (tttt) cc_final: 0.7801 (mtpp) REVERT: FC 60 TYR cc_start: 0.7910 (t80) cc_final: 0.7670 (t80) REVERT: FD 50 THR cc_start: 0.8981 (m) cc_final: 0.8228 (p) REVERT: FD 53 ILE cc_start: 0.9062 (mt) cc_final: 0.8645 (mm) REVERT: FD 68 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8500 (tt) REVERT: FE 50 THR cc_start: 0.8740 (m) cc_final: 0.8480 (p) REVERT: FE 54 LYS cc_start: 0.8904 (tttt) cc_final: 0.8146 (ttpt) REVERT: FF 14 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7965 (mm-30) REVERT: FF 54 LYS cc_start: 0.8902 (tttt) cc_final: 0.8578 (tttt) REVERT: FH 69 GLU cc_start: 0.7275 (tp30) cc_final: 0.6912 (tp30) REVERT: FI 6 ASP cc_start: 0.6994 (OUTLIER) cc_final: 0.6770 (t0) REVERT: FJ 34 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6947 (mp0) REVERT: GA 54 LYS cc_start: 0.8453 (tttt) cc_final: 0.8170 (ttmt) REVERT: GB 54 LYS cc_start: 0.8596 (tttt) cc_final: 0.7985 (tttp) REVERT: GC 50 THR cc_start: 0.8289 (m) cc_final: 0.8082 (p) REVERT: GC 54 LYS cc_start: 0.8360 (tttt) cc_final: 0.7937 (mtpp) REVERT: GD 13 LEU cc_start: 0.9001 (mt) cc_final: 0.8546 (mp) REVERT: GD 38 LYS cc_start: 0.8726 (tttt) cc_final: 0.8404 (tptm) REVERT: GD 50 THR cc_start: 0.9023 (m) cc_final: 0.8248 (p) REVERT: GD 53 ILE cc_start: 0.9063 (mt) cc_final: 0.8613 (mm) REVERT: GD 68 ILE cc_start: 0.8764 (OUTLIER) cc_final: 0.8464 (tt) REVERT: GE 50 THR cc_start: 0.8828 (m) cc_final: 0.8533 (p) REVERT: GE 54 LYS cc_start: 0.8545 (tttt) cc_final: 0.8182 (ttpt) REVERT: GF 14 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8191 (mm-30) REVERT: GF 40 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7616 (mt-10) REVERT: GF 54 LYS cc_start: 0.9046 (tttt) cc_final: 0.8842 (tttt) REVERT: GG 13 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8323 (tt) REVERT: GH 37 ASP cc_start: 0.7851 (OUTLIER) cc_final: 0.7632 (p0) REVERT: GH 56 ARG cc_start: 0.8493 (mtp-110) cc_final: 0.8272 (ptp-110) REVERT: GH 69 GLU cc_start: 0.7232 (tp30) cc_final: 0.6789 (tp30) REVERT: GI 65 HIS cc_start: 0.8944 (OUTLIER) cc_final: 0.8595 (m90) REVERT: GJ 34 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7018 (mp0) REVERT: GK 54 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.7988 (tttm) REVERT: GK 56 ARG cc_start: 0.7798 (mtt-85) cc_final: 0.7321 (mtt-85) REVERT: HA 50 THR cc_start: 0.9038 (m) cc_final: 0.8678 (p) REVERT: HC 14 GLU cc_start: 0.8444 (tp30) cc_final: 0.8202 (tp30) REVERT: HC 50 THR cc_start: 0.8249 (m) cc_final: 0.7983 (p) REVERT: HC 54 LYS cc_start: 0.8370 (tttt) cc_final: 0.8014 (mtpp) REVERT: HD 38 LYS cc_start: 0.8437 (tttt) cc_final: 0.8172 (tptm) REVERT: HD 50 THR cc_start: 0.9023 (m) cc_final: 0.8265 (p) REVERT: HD 53 ILE cc_start: 0.9124 (mt) cc_final: 0.8686 (mm) REVERT: HD 68 ILE cc_start: 0.8898 (OUTLIER) cc_final: 0.8595 (tt) REVERT: HE 54 LYS cc_start: 0.8942 (tttt) cc_final: 0.8336 (ttpt) REVERT: HE 56 ARG cc_start: 0.8577 (mtt-85) cc_final: 0.8344 (mtt-85) REVERT: HG 14 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8512 (tp30) REVERT: HG 34 GLU cc_start: 0.6561 (OUTLIER) cc_final: 0.6224 (mm-30) REVERT: HG 40 GLU cc_start: 0.7679 (mt-10) cc_final: 0.6958 (mt-10) REVERT: HI 50 THR cc_start: 0.8711 (m) cc_final: 0.8337 (p) REVERT: HI 54 LYS cc_start: 0.8746 (tttt) cc_final: 0.8209 (tttm) REVERT: HI 65 HIS cc_start: 0.8962 (OUTLIER) cc_final: 0.8644 (m90) REVERT: HJ 34 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6949 (mp0) REVERT: IA 50 THR cc_start: 0.8895 (m) cc_final: 0.8516 (p) REVERT: IA 54 LYS cc_start: 0.8526 (tttt) cc_final: 0.8247 (ttmt) REVERT: IB 14 GLU cc_start: 0.8294 (pt0) cc_final: 0.8060 (pt0) REVERT: IB 54 LYS cc_start: 0.8701 (tttt) cc_final: 0.8023 (tttp) REVERT: IC 13 LEU cc_start: 0.8642 (mp) cc_final: 0.8433 (mp) REVERT: IC 50 THR cc_start: 0.8309 (m) cc_final: 0.8021 (p) REVERT: IC 54 LYS cc_start: 0.8349 (tttt) cc_final: 0.7841 (mtpp) REVERT: ID 38 LYS cc_start: 0.8874 (ttmm) cc_final: 0.8667 (tptm) REVERT: ID 50 THR cc_start: 0.9044 (m) cc_final: 0.8246 (p) REVERT: ID 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8594 (mm) REVERT: ID 54 LYS cc_start: 0.8367 (tttt) cc_final: 0.7837 (tttp) REVERT: ID 68 ILE cc_start: 0.8820 (OUTLIER) cc_final: 0.8457 (tt) REVERT: IE 54 LYS cc_start: 0.8492 (tttt) cc_final: 0.8201 (ttpt) REVERT: IE 56 ARG cc_start: 0.8609 (mtt-85) cc_final: 0.8216 (mtt-85) REVERT: IF 40 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7498 (mt-10) REVERT: IG 13 LEU cc_start: 0.8660 (mt) cc_final: 0.8051 (tt) REVERT: IG 40 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7349 (mt-10) REVERT: IH 14 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7466 (mm-30) REVERT: II 65 HIS cc_start: 0.8851 (OUTLIER) cc_final: 0.8543 (m90) REVERT: IJ 34 GLU cc_start: 0.7546 (mm-30) cc_final: 0.6988 (mp0) REVERT: JA 38 LYS cc_start: 0.8712 (tttp) cc_final: 0.8439 (ttmm) REVERT: JA 50 THR cc_start: 0.9017 (m) cc_final: 0.8666 (p) REVERT: JB 54 LYS cc_start: 0.8453 (tttt) cc_final: 0.7693 (mtpp) REVERT: JC 50 THR cc_start: 0.8412 (m) cc_final: 0.8126 (p) REVERT: JC 54 LYS cc_start: 0.8356 (tttt) cc_final: 0.7781 (mtpp) REVERT: JD 38 LYS cc_start: 0.8842 (ttmt) cc_final: 0.8568 (ttmm) REVERT: JD 50 THR cc_start: 0.9037 (m) cc_final: 0.8251 (p) REVERT: JD 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8596 (mm) REVERT: JD 68 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8486 (tt) REVERT: JE 34 GLU cc_start: 0.8002 (mp0) cc_final: 0.7165 (mp0) REVERT: JE 50 THR cc_start: 0.8913 (m) cc_final: 0.8617 (p) REVERT: JE 54 LYS cc_start: 0.8514 (tttt) cc_final: 0.8069 (ttpt) REVERT: JF 40 GLU cc_start: 0.7641 (mt-10) cc_final: 0.7382 (mt-10) REVERT: JF 69 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7655 (tt0) REVERT: JG 34 GLU cc_start: 0.6520 (OUTLIER) cc_final: 0.6165 (mm-30) REVERT: JH 40 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7773 (tt0) REVERT: JI 6 ASP cc_start: 0.6678 (OUTLIER) cc_final: 0.6453 (t0) REVERT: JI 65 HIS cc_start: 0.8913 (OUTLIER) cc_final: 0.8610 (m90) REVERT: JJ 34 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6986 (mp0) REVERT: JJ 63 THR cc_start: 0.9390 (OUTLIER) cc_final: 0.9176 (t) REVERT: KA 50 THR cc_start: 0.8956 (m) cc_final: 0.8545 (p) REVERT: KA 53 ILE cc_start: 0.8918 (mt) cc_final: 0.8455 (mm) REVERT: KA 54 LYS cc_start: 0.8576 (tttt) cc_final: 0.8039 (tttp) REVERT: KB 14 GLU cc_start: 0.8308 (pt0) cc_final: 0.8034 (pt0) REVERT: KB 54 LYS cc_start: 0.8465 (tttt) cc_final: 0.8167 (tttt) REVERT: KC 50 THR cc_start: 0.8413 (m) cc_final: 0.8173 (p) REVERT: KC 54 LYS cc_start: 0.8309 (tttt) cc_final: 0.7811 (mtpp) REVERT: KD 6 ASP cc_start: 0.8194 (OUTLIER) cc_final: 0.7990 (t0) REVERT: KD 13 LEU cc_start: 0.9051 (mt) cc_final: 0.8722 (mp) REVERT: KD 38 LYS cc_start: 0.8960 (tttt) cc_final: 0.8604 (tptm) REVERT: KD 53 ILE cc_start: 0.9060 (mt) cc_final: 0.8718 (mm) REVERT: KD 68 ILE cc_start: 0.8854 (OUTLIER) cc_final: 0.8536 (tt) REVERT: KE 54 LYS cc_start: 0.8588 (tttt) cc_final: 0.8224 (ttpt) REVERT: KE 56 ARG cc_start: 0.8653 (ttm-80) cc_final: 0.8375 (mtp85) REVERT: KE 69 GLU cc_start: 0.7155 (tm-30) cc_final: 0.6874 (tm-30) REVERT: KF 40 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7537 (mt-10) REVERT: KF 54 LYS cc_start: 0.8962 (tttt) cc_final: 0.8741 (tttt) REVERT: KF 69 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7521 (tt0) REVERT: KG 14 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8508 (tp30) REVERT: KG 34 GLU cc_start: 0.6319 (mp0) cc_final: 0.5975 (mm-30) REVERT: KG 40 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7594 (mp0) REVERT: KG 58 LYS cc_start: 0.8056 (tttp) cc_final: 0.7839 (ttmm) REVERT: KH 69 GLU cc_start: 0.7282 (tp30) cc_final: 0.6829 (tp30) REVERT: KJ 34 GLU cc_start: 0.7373 (mm-30) cc_final: 0.7023 (mp0) REVERT: LA 50 THR cc_start: 0.8991 (m) cc_final: 0.8569 (p) REVERT: LA 53 ILE cc_start: 0.8964 (mt) cc_final: 0.8534 (mm) REVERT: LA 54 LYS cc_start: 0.8648 (tttt) cc_final: 0.8151 (tttp) REVERT: LC 50 THR cc_start: 0.8179 (m) cc_final: 0.7963 (p) REVERT: LC 54 LYS cc_start: 0.8461 (tttt) cc_final: 0.8084 (mtpp) REVERT: LD 13 LEU cc_start: 0.8978 (mt) cc_final: 0.8576 (mp) REVERT: LD 14 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7785 (mm-30) REVERT: LD 50 THR cc_start: 0.9052 (m) cc_final: 0.8301 (p) REVERT: LD 53 ILE cc_start: 0.9200 (mt) cc_final: 0.8863 (mm) REVERT: LD 68 ILE cc_start: 0.8960 (OUTLIER) cc_final: 0.8664 (tt) REVERT: LE 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8126 (ttpt) REVERT: LE 56 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8381 (mtt-85) REVERT: LE 69 GLU cc_start: 0.7271 (tm-30) cc_final: 0.7004 (tm-30) REVERT: LF 40 GLU cc_start: 0.7632 (mt-10) cc_final: 0.7362 (mt-10) REVERT: LF 69 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7790 (tt0) REVERT: LG 13 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8264 (tt) REVERT: LI 6 ASP cc_start: 0.6827 (OUTLIER) cc_final: 0.6619 (t0) REVERT: LJ 34 GLU cc_start: 0.7460 (mm-30) cc_final: 0.6971 (mp0) REVERT: MA 50 THR cc_start: 0.8966 (m) cc_final: 0.8529 (p) REVERT: MA 53 ILE cc_start: 0.8909 (mt) cc_final: 0.8433 (mm) REVERT: MA 54 LYS cc_start: 0.8527 (tttt) cc_final: 0.7988 (tttp) REVERT: MC 54 LYS cc_start: 0.8336 (tttt) cc_final: 0.7850 (mtpp) REVERT: MD 50 THR cc_start: 0.8997 (m) cc_final: 0.8230 (p) REVERT: MD 53 ILE cc_start: 0.9113 (mt) cc_final: 0.8646 (mm) REVERT: MD 68 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8503 (tt) REVERT: ME 40 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7777 (mt-10) REVERT: ME 50 THR cc_start: 0.8926 (m) cc_final: 0.8603 (p) REVERT: ME 54 LYS cc_start: 0.8934 (tttt) cc_final: 0.8347 (ttpt) REVERT: MF 14 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7932 (mm-30) REVERT: MF 40 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7433 (mt-10) REVERT: MG 13 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8348 (tt) REVERT: MI 65 HIS cc_start: 0.8929 (OUTLIER) cc_final: 0.8656 (m90) REVERT: MJ 34 GLU cc_start: 0.7513 (mm-30) cc_final: 0.6981 (mp0) REVERT: MJ 69 GLU cc_start: 0.8670 (mm-30) cc_final: 0.8419 (mm-30) REVERT: NA 50 THR cc_start: 0.8968 (m) cc_final: 0.8534 (p) REVERT: NA 53 ILE cc_start: 0.9067 (mt) cc_final: 0.8765 (mm) REVERT: NC 50 THR cc_start: 0.8346 (m) cc_final: 0.8138 (p) REVERT: NC 54 LYS cc_start: 0.8359 (tttt) cc_final: 0.7838 (mtpp) REVERT: ND 40 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7795 (tt0) REVERT: ND 50 THR cc_start: 0.9023 (m) cc_final: 0.8266 (p) REVERT: ND 53 ILE cc_start: 0.9166 (mt) cc_final: 0.8691 (mm) REVERT: ND 68 ILE cc_start: 0.8938 (OUTLIER) cc_final: 0.8635 (tt) REVERT: NE 34 GLU cc_start: 0.8196 (mp0) cc_final: 0.7786 (mp0) REVERT: NE 50 THR cc_start: 0.8830 (m) cc_final: 0.8588 (p) REVERT: NE 54 LYS cc_start: 0.8522 (tttt) cc_final: 0.8270 (ttpt) REVERT: NF 69 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7657 (tt0) REVERT: NG 34 GLU cc_start: 0.6308 (mp0) cc_final: 0.6000 (mm-30) REVERT: NG 40 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7621 (mt-10) REVERT: NG 58 LYS cc_start: 0.8005 (tttp) cc_final: 0.7624 (ttmm) REVERT: NG 69 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7538 (mp0) REVERT: NH 56 ARG cc_start: 0.8696 (mtp-110) cc_final: 0.8231 (ptp-110) REVERT: NI 6 ASP cc_start: 0.6892 (OUTLIER) cc_final: 0.6680 (t0) REVERT: NI 65 HIS cc_start: 0.8853 (OUTLIER) cc_final: 0.8529 (m90) REVERT: NJ 34 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6968 (mp0) REVERT: OA 37 ASP cc_start: 0.8361 (p0) cc_final: 0.7849 (p0) REVERT: OA 40 GLU cc_start: 0.6944 (mt-10) cc_final: 0.6319 (mp0) REVERT: OA 50 THR cc_start: 0.8927 (m) cc_final: 0.8498 (p) REVERT: OA 53 ILE cc_start: 0.9037 (mt) cc_final: 0.8652 (mm) REVERT: OA 54 LYS cc_start: 0.8650 (tttt) cc_final: 0.8173 (tttp) REVERT: OC 50 THR cc_start: 0.8245 (m) cc_final: 0.8013 (p) REVERT: OC 54 LYS cc_start: 0.8371 (tttt) cc_final: 0.7893 (mtpp) REVERT: OD 38 LYS cc_start: 0.9007 (tttt) cc_final: 0.8681 (tptm) REVERT: OD 40 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7680 (tt0) REVERT: OD 53 ILE cc_start: 0.9114 (mt) cc_final: 0.8780 (mm) REVERT: OD 68 ILE cc_start: 0.8947 (OUTLIER) cc_final: 0.8617 (tt) REVERT: OF 14 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7857 (mm-30) REVERT: OG 69 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7652 (mp0) REVERT: OI 6 ASP cc_start: 0.6390 (OUTLIER) cc_final: 0.6170 (t0) REVERT: OI 65 HIS cc_start: 0.8836 (OUTLIER) cc_final: 0.8506 (m90) REVERT: OJ 34 GLU cc_start: 0.7496 (mm-30) cc_final: 0.6969 (mp0) REVERT: PA 50 THR cc_start: 0.9004 (m) cc_final: 0.8629 (p) REVERT: PB 14 GLU cc_start: 0.8282 (pt0) cc_final: 0.7775 (pt0) REVERT: PB 54 LYS cc_start: 0.8583 (tttt) cc_final: 0.8030 (tttp) REVERT: PC 38 LYS cc_start: 0.8650 (tttt) cc_final: 0.8427 (tttm) REVERT: PC 50 THR cc_start: 0.8290 (m) cc_final: 0.7961 (p) REVERT: PC 54 LYS cc_start: 0.8339 (tttt) cc_final: 0.7813 (mtpp) REVERT: PD 38 LYS cc_start: 0.8743 (ttmt) cc_final: 0.8506 (ttmm) REVERT: PD 50 THR cc_start: 0.8977 (m) cc_final: 0.8220 (p) REVERT: PD 53 ILE cc_start: 0.9054 (mt) cc_final: 0.8573 (mm) REVERT: PD 68 ILE cc_start: 0.8818 (OUTLIER) cc_final: 0.8514 (tt) REVERT: PE 49 HIS cc_start: 0.7618 (m-70) cc_final: 0.7211 (t-170) REVERT: PE 54 LYS cc_start: 0.8747 (tttt) cc_final: 0.8297 (ttpt) REVERT: PF 40 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7499 (mt-10) REVERT: PH 40 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7076 (mt-10) REVERT: PI 6 ASP cc_start: 0.6822 (OUTLIER) cc_final: 0.6615 (t0) REVERT: PI 50 THR cc_start: 0.8704 (m) cc_final: 0.8329 (p) REVERT: PJ 34 GLU cc_start: 0.7485 (mm-30) cc_final: 0.6946 (mp0) REVERT: QA 38 LYS cc_start: 0.8671 (OUTLIER) cc_final: 0.8461 (ttmm) REVERT: QA 50 THR cc_start: 0.9020 (m) cc_final: 0.8623 (p) REVERT: QB 14 GLU cc_start: 0.8276 (pt0) cc_final: 0.8016 (pt0) REVERT: QD 38 LYS cc_start: 0.8806 (tttt) cc_final: 0.8408 (tptp) REVERT: QD 48 GLU cc_start: 0.7203 (pm20) cc_final: 0.6989 (pm20) REVERT: QD 53 ILE cc_start: 0.9124 (mt) cc_final: 0.8825 (mm) REVERT: QD 68 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8693 (tt) REVERT: QE 54 LYS cc_start: 0.8891 (tttt) cc_final: 0.8196 (ttpt) REVERT: QF 48 GLU cc_start: 0.6949 (tp30) cc_final: 0.6702 (tp30) REVERT: QG 38 LYS cc_start: 0.9048 (tttm) cc_final: 0.8327 (tptm) REVERT: QI 6 ASP cc_start: 0.6733 (OUTLIER) cc_final: 0.6502 (t0) REVERT: QI 50 THR cc_start: 0.8719 (m) cc_final: 0.8317 (p) REVERT: QI 65 HIS cc_start: 0.8950 (OUTLIER) cc_final: 0.8636 (m90) REVERT: QJ 34 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7007 (mp0) REVERT: QJ 63 THR cc_start: 0.9331 (p) cc_final: 0.9124 (t) REVERT: RA 50 THR cc_start: 0.8975 (m) cc_final: 0.8652 (p) REVERT: RA 54 LYS cc_start: 0.8649 (tttt) cc_final: 0.8184 (tttp) REVERT: RB 54 LYS cc_start: 0.8581 (tttt) cc_final: 0.7942 (tttp) REVERT: RC 50 THR cc_start: 0.8285 (m) cc_final: 0.8021 (p) REVERT: RC 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.7943 (mtpp) REVERT: RD 50 THR cc_start: 0.9055 (m) cc_final: 0.8206 (p) REVERT: RD 53 ILE cc_start: 0.9213 (mt) cc_final: 0.8753 (mm) REVERT: RD 68 ILE cc_start: 0.8854 (OUTLIER) cc_final: 0.8522 (tt) REVERT: RE 34 GLU cc_start: 0.7939 (mp0) cc_final: 0.7644 (mp0) REVERT: RE 49 HIS cc_start: 0.7400 (m170) cc_final: 0.7171 (t-170) REVERT: RE 54 LYS cc_start: 0.8893 (tttt) cc_final: 0.8138 (ttpt) REVERT: RF 40 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7530 (mt-10) REVERT: RF 54 LYS cc_start: 0.9035 (tttt) cc_final: 0.8809 (tttm) REVERT: RG 40 GLU cc_start: 0.8498 (tt0) cc_final: 0.8291 (tt0) REVERT: RH 56 ARG cc_start: 0.8483 (mtp-110) cc_final: 0.8252 (ptp-110) REVERT: RJ 34 GLU cc_start: 0.7397 (mm-30) cc_final: 0.6588 (mp0) REVERT: RJ 50 THR cc_start: 0.8694 (m) cc_final: 0.8411 (p) REVERT: RK 19 VAL cc_start: 0.8795 (t) cc_final: 0.8304 (m) REVERT: SA 37 ASP cc_start: 0.8521 (p0) cc_final: 0.8021 (p0) REVERT: SA 40 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6388 (mp0) REVERT: SA 50 THR cc_start: 0.8990 (m) cc_final: 0.8601 (p) REVERT: SB 14 GLU cc_start: 0.8338 (pt0) cc_final: 0.7831 (pt0) REVERT: SC 37 ASP cc_start: 0.8161 (p0) cc_final: 0.7635 (p0) REVERT: SC 54 LYS cc_start: 0.8337 (tttt) cc_final: 0.7779 (mtpp) REVERT: SD 10 ILE cc_start: 0.9184 (OUTLIER) cc_final: 0.8974 (mp) REVERT: SD 13 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8727 (mp) REVERT: SD 14 GLU cc_start: 0.8196 (tp30) cc_final: 0.7866 (mm-30) REVERT: SD 38 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8514 (ttmm) REVERT: SD 50 THR cc_start: 0.9053 (m) cc_final: 0.8265 (p) REVERT: SD 53 ILE cc_start: 0.9110 (mt) cc_final: 0.8624 (mm) REVERT: SE 37 ASP cc_start: 0.8514 (p0) cc_final: 0.8301 (p0) REVERT: SF 14 GLU cc_start: 0.8690 (mm-30) cc_final: 0.8217 (mm-30) REVERT: SF 40 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7540 (mt-10) REVERT: SG 15 ASP cc_start: 0.8060 (m-30) cc_final: 0.7815 (m-30) REVERT: SH 69 GLU cc_start: 0.7466 (tp30) cc_final: 0.7037 (tp30) REVERT: SI 65 HIS cc_start: 0.8889 (OUTLIER) cc_final: 0.8582 (m90) REVERT: SJ 34 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6943 (mp0) REVERT: TA 50 THR cc_start: 0.8962 (m) cc_final: 0.8571 (p) REVERT: TA 53 ILE cc_start: 0.8971 (mt) cc_final: 0.8536 (mm) REVERT: TA 54 LYS cc_start: 0.8630 (tttt) cc_final: 0.8161 (tttp) REVERT: TB 14 GLU cc_start: 0.8058 (pt0) cc_final: 0.7669 (pt0) REVERT: TC 37 ASP cc_start: 0.7860 (p0) cc_final: 0.7473 (p0) REVERT: TC 50 THR cc_start: 0.8316 (m) cc_final: 0.8027 (p) REVERT: TC 54 LYS cc_start: 0.8419 (tttt) cc_final: 0.8045 (mtpp) REVERT: TD 13 LEU cc_start: 0.8979 (mt) cc_final: 0.8657 (mp) REVERT: TD 38 LYS cc_start: 0.8763 (tttt) cc_final: 0.8395 (tptp) REVERT: TD 50 THR cc_start: 0.9080 (m) cc_final: 0.8289 (p) REVERT: TD 53 ILE cc_start: 0.9207 (mt) cc_final: 0.8785 (mm) REVERT: TD 68 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8646 (tt) REVERT: TE 34 GLU cc_start: 0.8022 (mp0) cc_final: 0.7687 (mp0) REVERT: TE 69 GLU cc_start: 0.7306 (tm-30) cc_final: 0.7106 (tm-30) REVERT: TF 40 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7551 (mt-10) REVERT: TG 13 LEU cc_start: 0.8770 (mt) cc_final: 0.8236 (tt) REVERT: TH 34 GLU cc_start: 0.6076 (mp0) cc_final: 0.5838 (mp0) REVERT: TI 6 ASP cc_start: 0.6820 (OUTLIER) cc_final: 0.6596 (t0) REVERT: TJ 34 GLU cc_start: 0.7440 (mm-30) cc_final: 0.6938 (mp0) REVERT: UA 50 THR cc_start: 0.9007 (m) cc_final: 0.8602 (p) REVERT: UB 54 LYS cc_start: 0.8532 (tttt) cc_final: 0.8230 (tttt) REVERT: UC 54 LYS cc_start: 0.8345 (tttt) cc_final: 0.8105 (mtpp) REVERT: UD 38 LYS cc_start: 0.8525 (ttmt) cc_final: 0.8205 (tptp) REVERT: UD 40 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7946 (mt-10) REVERT: UD 50 THR cc_start: 0.9066 (m) cc_final: 0.8239 (p) REVERT: UD 53 ILE cc_start: 0.9211 (mt) cc_final: 0.8719 (mm) REVERT: UD 54 LYS cc_start: 0.8661 (tttt) cc_final: 0.8086 (ttpt) REVERT: UD 68 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8578 (tt) REVERT: UE 34 GLU cc_start: 0.7921 (mp0) cc_final: 0.7246 (mp0) REVERT: UE 54 LYS cc_start: 0.8877 (tttt) cc_final: 0.8409 (ttpt) REVERT: UG 14 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8576 (tp30) REVERT: UG 40 GLU cc_start: 0.8239 (tt0) cc_final: 0.7973 (tt0) REVERT: UG 58 LYS cc_start: 0.8102 (tttp) cc_final: 0.7634 (ttmm) REVERT: UH 56 ARG cc_start: 0.8477 (mtp-110) cc_final: 0.8252 (ptp-110) REVERT: UI 6 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6537 (t0) REVERT: UJ 34 GLU cc_start: 0.7332 (mm-30) cc_final: 0.6980 (mp0) REVERT: VA 50 THR cc_start: 0.8955 (m) cc_final: 0.8541 (p) REVERT: VA 53 ILE cc_start: 0.9009 (mt) cc_final: 0.8653 (mm) REVERT: VA 54 LYS cc_start: 0.8620 (tttt) cc_final: 0.7665 (tttp) REVERT: VC 54 LYS cc_start: 0.8369 (tttt) cc_final: 0.8131 (mtpp) REVERT: VD 40 GLU cc_start: 0.8480 (mt-10) cc_final: 0.7948 (tt0) REVERT: VD 50 THR cc_start: 0.9061 (m) cc_final: 0.8196 (p) REVERT: VD 53 ILE cc_start: 0.9173 (mt) cc_final: 0.8684 (mm) REVERT: VD 68 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8578 (tt) REVERT: VE 56 ARG cc_start: 0.8613 (mtt-85) cc_final: 0.8308 (mtt-85) REVERT: VE 69 GLU cc_start: 0.7297 (tm-30) cc_final: 0.7082 (tm-30) REVERT: VF 14 GLU cc_start: 0.8294 (mm-30) cc_final: 0.7990 (mm-30) REVERT: VF 40 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7564 (mt-10) REVERT: VH 40 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7687 (mt-10) REVERT: VH 54 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8397 (ttpt) REVERT: VI 6 ASP cc_start: 0.6760 (OUTLIER) cc_final: 0.6544 (t0) REVERT: VJ 34 GLU cc_start: 0.7368 (mm-30) cc_final: 0.6601 (mp0) REVERT: VJ 50 THR cc_start: 0.8765 (m) cc_final: 0.8491 (p) REVERT: VJ 63 THR cc_start: 0.9413 (OUTLIER) cc_final: 0.9162 (t) REVERT: VK 40 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7229 (mt-10) REVERT: WA 50 THR cc_start: 0.8955 (m) cc_final: 0.8562 (p) REVERT: WA 53 ILE cc_start: 0.8949 (mt) cc_final: 0.8488 (mm) REVERT: WA 54 LYS cc_start: 0.8614 (tttt) cc_final: 0.8012 (tttp) REVERT: WB 54 LYS cc_start: 0.8730 (tttt) cc_final: 0.7970 (tttp) REVERT: WC 54 LYS cc_start: 0.8352 (tttt) cc_final: 0.7968 (mtpp) REVERT: WD 38 LYS cc_start: 0.8897 (tttm) cc_final: 0.8628 (tptp) REVERT: WD 50 THR cc_start: 0.9025 (m) cc_final: 0.8209 (p) REVERT: WD 53 ILE cc_start: 0.9177 (mt) cc_final: 0.8719 (mm) REVERT: WD 68 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8516 (tt) REVERT: WE 54 LYS cc_start: 0.8470 (tttt) cc_final: 0.8190 (ttpt) REVERT: WE 56 ARG cc_start: 0.8220 (mtt90) cc_final: 0.7873 (ttm-80) REVERT: WF 14 GLU cc_start: 0.8273 (mm-30) cc_final: 0.8028 (mm-30) REVERT: WF 69 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7673 (tt0) REVERT: WH 56 ARG cc_start: 0.8589 (mtp-110) cc_final: 0.8197 (ptp-110) REVERT: WI 6 ASP cc_start: 0.6813 (OUTLIER) cc_final: 0.6581 (t0) REVERT: WI 50 THR cc_start: 0.8082 (p) cc_final: 0.7878 (p) REVERT: WJ 50 THR cc_start: 0.8632 (m) cc_final: 0.8335 (p) REVERT: XA 37 ASP cc_start: 0.8545 (p0) cc_final: 0.8041 (p0) REVERT: XA 40 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6362 (mp0) REVERT: XA 49 HIS cc_start: 0.7452 (OUTLIER) cc_final: 0.7121 (m90) REVERT: XA 50 THR cc_start: 0.8946 (m) cc_final: 0.8552 (p) REVERT: XA 54 LYS cc_start: 0.8634 (tttt) cc_final: 0.7524 (tttp) REVERT: XC 54 LYS cc_start: 0.8348 (tttt) cc_final: 0.7875 (mtpp) REVERT: XD 13 LEU cc_start: 0.8990 (mt) cc_final: 0.8702 (mp) REVERT: XD 38 LYS cc_start: 0.8782 (tttm) cc_final: 0.8555 (tptm) REVERT: XD 53 ILE cc_start: 0.9178 (mt) cc_final: 0.8860 (mm) REVERT: XD 68 ILE cc_start: 0.8802 (OUTLIER) cc_final: 0.8519 (tt) REVERT: XE 42 LEU cc_start: 0.9458 (tp) cc_final: 0.9176 (tt) REVERT: XE 54 LYS cc_start: 0.8840 (tttt) cc_final: 0.8227 (ttpt) REVERT: XG 58 LYS cc_start: 0.8110 (tttp) cc_final: 0.7902 (ttmm) REVERT: XI 6 ASP cc_start: 0.6759 (OUTLIER) cc_final: 0.6550 (t0) REVERT: XI 50 THR cc_start: 0.7988 (p) cc_final: 0.7769 (p) REVERT: XI 65 HIS cc_start: 0.8876 (OUTLIER) cc_final: 0.8542 (m90) REVERT: XJ 34 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6940 (mp0) REVERT: XK 40 GLU cc_start: 0.8108 (mt-10) cc_final: 0.7054 (mt-10) outliers start: 1350 outliers final: 1026 residues processed: 4277 average time/residue: 0.9020 time to fit residues: 6862.8966 Evaluate side-chains 4484 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1102 poor density : 3382 time to evaluate : 9.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AB residue 71 GLU Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 38 LYS Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 14 GLU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 63 THR Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 41 VAL Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AI residue 6 ASP Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 38 LYS Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AI residue 65 HIS Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 49 HIS Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 41 VAL Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 68 ILE Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BE residue 68 ILE Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 63 THR Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 61 ILE Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BI residue 65 HIS Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 49 HIS Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 18 ASN Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CD residue 61 ILE Chi-restraints excluded: chain CD residue 68 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CE residue 67 VAL Chi-restraints excluded: chain CF residue 18 ASN Chi-restraints excluded: chain CF residue 47 THR Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 17 VAL Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CG residue 61 ILE Chi-restraints excluded: chain CG residue 67 VAL Chi-restraints excluded: chain CH residue 14 GLU Chi-restraints excluded: chain CH residue 41 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CH residue 50 THR Chi-restraints excluded: chain CI residue 6 ASP Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 13 LEU Chi-restraints excluded: chain CI residue 38 LYS Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CI residue 65 HIS Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain DA residue 49 HIS Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DB residue 71 GLU Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 47 THR Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 61 ILE Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 14 GLU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 63 THR Chi-restraints excluded: chain DE residue 67 VAL Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 18 ASN Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 47 THR Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 63 THR Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 13 LEU Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DG residue 61 ILE Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 14 GLU Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 61 ILE Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DI residue 10 ILE Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 71 GLU Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 14 GLU Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 47 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 17 VAL Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EG residue 67 VAL Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EI residue 10 ILE Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 47 THR Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 61 ILE Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 37 ASP Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain FA residue 61 ILE Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FB residue 71 GLU Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 56 ARG Chi-restraints excluded: chain FE residue 63 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 18 ASN Chi-restraints excluded: chain FF residue 47 THR Chi-restraints excluded: chain FF residue 63 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 38 LYS Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 61 ILE Chi-restraints excluded: chain FH residue 14 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 50 THR Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 6 ASP Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 10 ILE Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 61 ILE Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 48 GLU Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GB residue 71 GLU Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 63 THR Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 56 ARG Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 63 THR Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 38 LYS Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GG residue 61 ILE Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 50 THR Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GH residue 71 GLU Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 61 ILE Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GI residue 65 HIS Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 40 GLU Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 61 ILE Chi-restraints excluded: chain GJ residue 63 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 49 HIS Chi-restraints excluded: chain GK residue 54 LYS Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HB residue 71 GLU Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 63 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 61 ILE Chi-restraints excluded: chain HD residue 68 ILE Chi-restraints excluded: chain HE residue 13 LEU Chi-restraints excluded: chain HE residue 67 VAL Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 47 THR Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 63 THR Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HF residue 70 SER Chi-restraints excluded: chain HG residue 17 VAL Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 61 ILE Chi-restraints excluded: chain HH residue 14 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HH residue 50 THR Chi-restraints excluded: chain HH residue 61 ILE Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HI residue 65 HIS Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 61 ILE Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 47 THR Chi-restraints excluded: chain HK residue 54 LYS Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 18 ASN Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 47 THR Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 61 ILE Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 14 GLU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 49 HIS Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 47 THR Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain II residue 65 HIS Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 38 LYS Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 63 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 14 GLU Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JE residue 68 ILE Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 47 THR Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 63 THR Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JF residue 70 SER Chi-restraints excluded: chain JG residue 17 VAL Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JG residue 61 ILE Chi-restraints excluded: chain JH residue 14 GLU Chi-restraints excluded: chain JH residue 40 GLU Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 50 THR Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 6 ASP Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 38 LYS Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 61 ILE Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JI residue 65 HIS Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KB residue 71 GLU Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 47 THR Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 6 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 47 THR Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 63 THR Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 17 VAL Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KG residue 61 ILE Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 50 THR Chi-restraints excluded: chain KH residue 61 ILE Chi-restraints excluded: chain KI residue 13 LEU Chi-restraints excluded: chain KI residue 38 LYS Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 63 THR Chi-restraints excluded: chain LC residue 67 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 37 ASP Chi-restraints excluded: chain LD residue 41 VAL Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 49 HIS Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 14 GLU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LE residue 67 VAL Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 63 THR Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 68 ILE Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 17 VAL Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LG residue 61 ILE Chi-restraints excluded: chain LH residue 14 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LI residue 10 ILE Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 38 LYS Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 8 VAL Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 37 ASP Chi-restraints excluded: chain LK residue 47 THR Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 38 LYS Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MC residue 67 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 47 THR Chi-restraints excluded: chain MD residue 68 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 14 GLU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 54 LYS Chi-restraints excluded: chain MF residue 63 THR Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MG residue 61 ILE Chi-restraints excluded: chain MH residue 14 GLU Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 50 THR Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MI residue 65 HIS Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 61 ILE Chi-restraints excluded: chain MJ residue 63 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NB residue 71 GLU Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 40 GLU Chi-restraints excluded: chain ND residue 47 THR Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 61 ILE Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 63 THR Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 17 VAL Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 14 GLU Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 6 ASP Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 47 THR Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OA residue 68 ILE Chi-restraints excluded: chain OA residue 71 GLU Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OB residue 71 GLU Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 68 ILE Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 68 ILE Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 14 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 50 THR Chi-restraints excluded: chain OI residue 6 ASP Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 37 ASP Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 61 ILE Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 37 ASP Chi-restraints excluded: chain OK residue 47 THR Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PC residue 67 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 68 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 14 GLU Chi-restraints excluded: chain PE residue 56 ARG Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 47 THR Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 63 THR Chi-restraints excluded: chain PF residue 67 VAL Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 17 VAL Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 61 ILE Chi-restraints excluded: chain PH residue 14 GLU Chi-restraints excluded: chain PH residue 41 VAL Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 47 THR Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain QA residue 38 LYS Chi-restraints excluded: chain QA residue 61 ILE Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 18 ASN Chi-restraints excluded: chain QB residue 47 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 63 THR Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QC residue 70 SER Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 45 GLN Chi-restraints excluded: chain QF residue 47 THR Chi-restraints excluded: chain QF residue 49 HIS Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 17 VAL Chi-restraints excluded: chain QG residue 41 VAL Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QH residue 14 GLU Chi-restraints excluded: chain QH residue 41 VAL Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QH residue 50 THR Chi-restraints excluded: chain QI residue 6 ASP Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QI residue 65 HIS Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 61 ILE Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 37 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RB residue 71 GLU Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 47 THR Chi-restraints excluded: chain RC residue 63 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 47 THR Chi-restraints excluded: chain RD residue 49 HIS Chi-restraints excluded: chain RD residue 61 ILE Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 14 GLU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 56 ARG Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RE residue 67 VAL Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 17 VAL Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 61 ILE Chi-restraints excluded: chain RH residue 14 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RH residue 50 THR Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RI residue 67 VAL Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 37 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 47 THR Chi-restraints excluded: chain SC residue 63 THR Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 10 ILE Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 49 HIS Chi-restraints excluded: chain SD residue 68 ILE Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 47 THR Chi-restraints excluded: chain SF residue 63 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 17 VAL Chi-restraints excluded: chain SG residue 38 LYS Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SH residue 41 VAL Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 50 THR Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SI residue 63 THR Chi-restraints excluded: chain SI residue 65 HIS Chi-restraints excluded: chain SI residue 67 VAL Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 61 ILE Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TB residue 71 GLU Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 47 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 47 THR Chi-restraints excluded: chain TD residue 49 HIS Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 14 GLU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 18 ASN Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 63 THR Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TF residue 70 SER Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 8 VAL Chi-restraints excluded: chain TH residue 41 VAL Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 6 ASP Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 67 VAL Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 61 ILE Chi-restraints excluded: chain TJ residue 63 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 47 THR Chi-restraints excluded: chain TK residue 68 ILE Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UB residue 71 GLU Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 68 ILE Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 15 ASP Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 47 THR Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 6 ASP Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UI residue 63 THR Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VB residue 71 GLU Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 63 THR Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 41 VAL Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 14 GLU Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 47 THR Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 67 VAL Chi-restraints excluded: chain VF residue 68 ILE Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 14 GLU Chi-restraints excluded: chain VH residue 41 VAL Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VH residue 50 THR Chi-restraints excluded: chain VH residue 54 LYS Chi-restraints excluded: chain VH residue 61 ILE Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VI residue 6 ASP Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 38 LYS Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VI residue 67 VAL Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 61 ILE Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 37 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WB residue 71 GLU Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 63 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 47 THR Chi-restraints excluded: chain WD residue 49 HIS Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 14 GLU Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 63 THR Chi-restraints excluded: chain WE residue 68 ILE Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 47 THR Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WF residue 70 SER Chi-restraints excluded: chain WG residue 17 VAL Chi-restraints excluded: chain WG residue 41 VAL Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WG residue 61 ILE Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 6 ASP Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WJ residue 17 VAL Chi-restraints excluded: chain WJ residue 37 ASP Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 63 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 37 ASP Chi-restraints excluded: chain WK residue 47 THR Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XB residue 71 GLU Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 63 THR Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XG residue 17 VAL Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XG residue 61 ILE Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 14 GLU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 41 VAL Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 61 ILE Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 6 ASP Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 65 HIS Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Chi-restraints excluded: chain XK residue 47 THR Chi-restraints excluded: chain XK residue 49 HIS Chi-restraints excluded: chain XK residue 68 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 9.9990 chunk 143 optimal weight: 8.9990 chunk 727 optimal weight: 1.9990 chunk 932 optimal weight: 5.9990 chunk 722 optimal weight: 4.9990 chunk 1075 optimal weight: 1.9990 chunk 713 optimal weight: 9.9990 chunk 1272 optimal weight: 0.9990 chunk 796 optimal weight: 8.9990 chunk 775 optimal weight: 10.0000 chunk 587 optimal weight: 5.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AI 62 GLN BB 62 GLN BG 49 HIS CF 18 ASN CG 49 HIS CI 62 GLN DB 49 HIS DI 62 GLN EC 49 HIS EI 62 GLN FI 62 GLN GA 62 GLN GC 49 HIS GG 62 GLN GI 62 GLN HG 49 HIS HG 62 GLN HI 62 GLN IG 49 HIS II 62 GLN JF 18 ASN JG 49 HIS JI 62 GLN JJ 62 GLN KG 49 HIS KI 62 GLN LC 49 HIS LI 62 GLN MC 49 HIS MI 62 GLN NI 62 GLN OI 62 GLN OJ 62 GLN PJ 62 GLN QF 49 HIS QG 49 HIS QG 62 GLN QI 62 GLN RG 62 GLN RI 62 GLN RJ 49 HIS SI 62 GLN TI 62 GLN TJ 62 GLN UI 62 GLN VI 62 GLN VJ 49 HIS VJ 62 GLN WI 62 GLN XI 62 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.5442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 110880 Z= 0.255 Angle : 0.552 7.822 148896 Z= 0.298 Chirality : 0.051 0.158 18216 Planarity : 0.002 0.034 18744 Dihedral : 4.277 19.638 14520 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.71 % Favored : 99.29 % Rotamer: Outliers : 8.77 % Allowed : 28.06 % Favored : 63.17 % 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: -1.20 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.45 (0.05), residues: 9768 loop : -1.40 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISCG 49 PHE 0.024 0.002 PHEEA 7 TYR 0.026 0.004 TYRWK 60 ARG 0.008 0.000 ARGCK 56 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4583 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1065 poor density : 3518 time to evaluate : 9.541 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: AA 50 THR cc_start: 0.9020 (m) cc_final: 0.8616 (p) REVERT: AC 50 THR cc_start: 0.8321 (m) cc_final: 0.8022 (p) REVERT: AD 38 LYS cc_start: 0.8420 (tttt) cc_final: 0.8184 (tptm) REVERT: AD 50 THR cc_start: 0.9023 (m) cc_final: 0.8266 (p) REVERT: AD 53 ILE cc_start: 0.9116 (mt) cc_final: 0.8785 (mm) REVERT: AD 68 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8663 (tt) REVERT: AE 34 GLU cc_start: 0.8282 (mp0) cc_final: 0.7884 (mp0) REVERT: AE 54 LYS cc_start: 0.8815 (tttt) cc_final: 0.8316 (ttpt) REVERT: AG 34 GLU cc_start: 0.6250 (mp0) cc_final: 0.5798 (mp0) REVERT: AH 69 GLU cc_start: 0.7192 (tp30) cc_final: 0.6792 (tp30) REVERT: AI 50 THR cc_start: 0.8743 (m) cc_final: 0.8417 (p) REVERT: AJ 34 GLU cc_start: 0.7411 (mm-30) cc_final: 0.6972 (mp0) REVERT: AK 19 VAL cc_start: 0.8673 (t) cc_final: 0.8305 (m) REVERT: BA 50 THR cc_start: 0.8987 (m) cc_final: 0.8569 (p) REVERT: BA 54 LYS cc_start: 0.8581 (tttt) cc_final: 0.7492 (tttp) REVERT: BB 15 ASP cc_start: 0.7821 (OUTLIER) cc_final: 0.7522 (m-30) REVERT: BB 60 TYR cc_start: 0.7338 (t80) cc_final: 0.7018 (t80) REVERT: BC 50 THR cc_start: 0.8343 (m) cc_final: 0.8024 (p) REVERT: BD 38 LYS cc_start: 0.8962 (tttt) cc_final: 0.8633 (tptm) REVERT: BD 40 GLU cc_start: 0.8483 (tt0) cc_final: 0.8250 (tt0) REVERT: BD 53 ILE cc_start: 0.9114 (mt) cc_final: 0.8837 (mm) REVERT: BD 68 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8602 (tt) REVERT: BE 50 THR cc_start: 0.8953 (m) cc_final: 0.8587 (p) REVERT: BE 54 LYS cc_start: 0.8093 (tttt) cc_final: 0.7407 (tttm) REVERT: BE 56 ARG cc_start: 0.8400 (mtt90) cc_final: 0.8071 (ttm-80) REVERT: BF 54 LYS cc_start: 0.9155 (tttt) cc_final: 0.8906 (tttt) REVERT: BG 13 LEU cc_start: 0.8700 (mt) cc_final: 0.8182 (tt) REVERT: BG 58 LYS cc_start: 0.8107 (tttp) cc_final: 0.7905 (ttmm) REVERT: BH 15 ASP cc_start: 0.7828 (p0) cc_final: 0.7520 (p0) REVERT: BI 50 THR cc_start: 0.8700 (m) cc_final: 0.8412 (p) REVERT: BJ 34 GLU cc_start: 0.7406 (mm-30) cc_final: 0.6999 (mp0) REVERT: BK 19 VAL cc_start: 0.8704 (t) cc_final: 0.8269 (m) REVERT: BK 40 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7078 (mt-10) REVERT: CA 49 HIS cc_start: 0.7395 (OUTLIER) cc_final: 0.6997 (m90) REVERT: CA 50 THR cc_start: 0.8693 (m) cc_final: 0.7893 (p) REVERT: CB 14 GLU cc_start: 0.8288 (pt0) cc_final: 0.8008 (pt0) REVERT: CC 50 THR cc_start: 0.8336 (m) cc_final: 0.8043 (p) REVERT: CD 38 LYS cc_start: 0.8944 (tttt) cc_final: 0.8611 (tptm) REVERT: CD 40 GLU cc_start: 0.8441 (mt-10) cc_final: 0.7934 (tt0) REVERT: CD 50 THR cc_start: 0.8957 (m) cc_final: 0.8219 (p) REVERT: CD 53 ILE cc_start: 0.9068 (mt) cc_final: 0.8665 (mm) REVERT: CD 68 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.8439 (tt) REVERT: CE 56 ARG cc_start: 0.8358 (mtt90) cc_final: 0.8072 (ttm-80) REVERT: CF 54 LYS cc_start: 0.8790 (tttt) cc_final: 0.8269 (tttp) REVERT: CG 38 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.7831 (tptm) REVERT: CI 50 THR cc_start: 0.8629 (m) cc_final: 0.8330 (p) REVERT: CJ 17 VAL cc_start: 0.8376 (OUTLIER) cc_final: 0.8169 (m) REVERT: CJ 34 GLU cc_start: 0.7418 (mm-30) cc_final: 0.6982 (mp0) REVERT: DA 50 THR cc_start: 0.8878 (m) cc_final: 0.8453 (p) REVERT: DB 15 ASP cc_start: 0.7776 (OUTLIER) cc_final: 0.7569 (m-30) REVERT: DB 60 TYR cc_start: 0.7308 (t80) cc_final: 0.7013 (t80) REVERT: DC 37 ASP cc_start: 0.8214 (p0) cc_final: 0.7796 (p0) REVERT: DC 60 TYR cc_start: 0.7941 (t80) cc_final: 0.7717 (t80) REVERT: DD 38 LYS cc_start: 0.8824 (tttt) cc_final: 0.8557 (ttmm) REVERT: DD 50 THR cc_start: 0.9054 (m) cc_final: 0.8283 (p) REVERT: DD 53 ILE cc_start: 0.9200 (mt) cc_final: 0.8826 (mm) REVERT: DD 68 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8520 (tt) REVERT: DE 54 LYS cc_start: 0.7788 (tttt) cc_final: 0.7352 (tttm) REVERT: DE 56 ARG cc_start: 0.8201 (mtt90) cc_final: 0.7987 (ttm-80) REVERT: DF 40 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7481 (mt-10) REVERT: DF 54 LYS cc_start: 0.8681 (tttt) cc_final: 0.8389 (tttt) REVERT: DG 13 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8312 (tt) REVERT: DG 38 LYS cc_start: 0.8421 (tttp) cc_final: 0.7807 (tptm) REVERT: DI 54 LYS cc_start: 0.8718 (tttt) cc_final: 0.8442 (tttm) REVERT: DI 56 ARG cc_start: 0.8549 (mtp85) cc_final: 0.8144 (ttm110) REVERT: DJ 34 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6971 (mp0) REVERT: DJ 50 THR cc_start: 0.8616 (m) cc_final: 0.8319 (p) REVERT: EA 37 ASP cc_start: 0.8494 (p0) cc_final: 0.8210 (p0) REVERT: EA 49 HIS cc_start: 0.7412 (OUTLIER) cc_final: 0.7004 (m90) REVERT: EA 50 THR cc_start: 0.8953 (m) cc_final: 0.8546 (p) REVERT: EA 54 LYS cc_start: 0.8574 (tttt) cc_final: 0.8147 (tttp) REVERT: EB 15 ASP cc_start: 0.7867 (OUTLIER) cc_final: 0.7586 (m-30) REVERT: EB 60 TYR cc_start: 0.7269 (t80) cc_final: 0.7017 (t80) REVERT: EC 50 THR cc_start: 0.8260 (m) cc_final: 0.8039 (p) REVERT: ED 38 LYS cc_start: 0.8829 (tttt) cc_final: 0.8455 (tptp) REVERT: ED 50 THR cc_start: 0.9051 (m) cc_final: 0.8346 (p) REVERT: ED 53 ILE cc_start: 0.9111 (mt) cc_final: 0.8740 (mm) REVERT: ED 68 ILE cc_start: 0.8804 (OUTLIER) cc_final: 0.8499 (tt) REVERT: EE 34 GLU cc_start: 0.8073 (mp0) cc_final: 0.7843 (mp0) REVERT: EE 54 LYS cc_start: 0.8792 (tttt) cc_final: 0.8273 (ttpt) REVERT: EF 13 LEU cc_start: 0.8501 (mt) cc_final: 0.8143 (mp) REVERT: EF 14 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7919 (mm-30) REVERT: EG 58 LYS cc_start: 0.8076 (tttp) cc_final: 0.7641 (ttmm) REVERT: EJ 34 GLU cc_start: 0.7430 (mm-30) cc_final: 0.6997 (mp0) REVERT: EJ 50 THR cc_start: 0.8511 (m) cc_final: 0.8265 (p) REVERT: FA 50 THR cc_start: 0.8926 (m) cc_final: 0.8540 (p) REVERT: FA 53 ILE cc_start: 0.9079 (mt) cc_final: 0.8851 (mm) REVERT: FB 15 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7585 (m-30) REVERT: FC 50 THR cc_start: 0.8374 (m) cc_final: 0.8038 (p) REVERT: FC 60 TYR cc_start: 0.7741 (t80) cc_final: 0.7465 (t80) REVERT: FD 50 THR cc_start: 0.8940 (m) cc_final: 0.8209 (p) REVERT: FD 53 ILE cc_start: 0.9046 (mt) cc_final: 0.8667 (mm) REVERT: FD 68 ILE cc_start: 0.8890 (OUTLIER) cc_final: 0.8579 (tt) REVERT: FE 50 THR cc_start: 0.8719 (m) cc_final: 0.8462 (p) REVERT: FE 54 LYS cc_start: 0.8924 (tttt) cc_final: 0.8248 (ttpt) REVERT: FF 13 LEU cc_start: 0.8530 (mt) cc_final: 0.8124 (mp) REVERT: FF 14 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7877 (mm-30) REVERT: FF 54 LYS cc_start: 0.8782 (tttt) cc_final: 0.8132 (tptm) REVERT: FG 13 LEU cc_start: 0.8826 (mt) cc_final: 0.8443 (tt) REVERT: FG 69 GLU cc_start: 0.7759 (OUTLIER) cc_final: 0.7556 (mp0) REVERT: FH 40 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7389 (mt-10) REVERT: FH 69 GLU cc_start: 0.6932 (tp30) cc_final: 0.6613 (tp30) REVERT: FJ 34 GLU cc_start: 0.7427 (mm-30) cc_final: 0.7031 (mp0) REVERT: FK 14 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7659 (mm-30) REVERT: FK 40 GLU cc_start: 0.8247 (mt-10) cc_final: 0.7952 (mt-10) REVERT: GA 50 THR cc_start: 0.8835 (m) cc_final: 0.8378 (p) REVERT: GA 54 LYS cc_start: 0.8286 (tttt) cc_final: 0.8013 (ttmt) REVERT: GC 50 THR cc_start: 0.8319 (m) cc_final: 0.8082 (p) REVERT: GC 60 TYR cc_start: 0.7939 (t80) cc_final: 0.7587 (t80) REVERT: GD 13 LEU cc_start: 0.8883 (mt) cc_final: 0.8406 (mp) REVERT: GD 14 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7946 (mm-30) REVERT: GD 38 LYS cc_start: 0.8716 (tttt) cc_final: 0.8281 (tptp) REVERT: GD 50 THR cc_start: 0.8984 (m) cc_final: 0.8251 (p) REVERT: GD 53 ILE cc_start: 0.9062 (mt) cc_final: 0.8637 (mm) REVERT: GD 68 ILE cc_start: 0.8736 (OUTLIER) cc_final: 0.8391 (tt) REVERT: GE 50 THR cc_start: 0.8816 (m) cc_final: 0.8589 (p) REVERT: GE 54 LYS cc_start: 0.8572 (tttt) cc_final: 0.8094 (mtpp) REVERT: GF 13 LEU cc_start: 0.8550 (mt) cc_final: 0.8218 (mp) REVERT: GF 14 GLU cc_start: 0.8493 (mm-30) cc_final: 0.8229 (mm-30) REVERT: GF 40 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7546 (mt-10) REVERT: GF 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8792 (tttt) REVERT: GG 13 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8334 (tt) REVERT: GH 37 ASP cc_start: 0.8111 (OUTLIER) cc_final: 0.7798 (p0) REVERT: GH 56 ARG cc_start: 0.8681 (mtp-110) cc_final: 0.8317 (ptp-110) REVERT: GH 69 GLU cc_start: 0.6879 (tp30) cc_final: 0.6613 (tp30) REVERT: GJ 34 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7030 (mp0) REVERT: GK 54 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8166 (tttm) REVERT: HA 50 THR cc_start: 0.9012 (m) cc_final: 0.8622 (p) REVERT: HB 15 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7558 (m-30) REVERT: HC 14 GLU cc_start: 0.8559 (tp30) cc_final: 0.8273 (tp30) REVERT: HC 50 THR cc_start: 0.8308 (m) cc_final: 0.8028 (p) REVERT: HD 50 THR cc_start: 0.8997 (m) cc_final: 0.8252 (p) REVERT: HD 53 ILE cc_start: 0.9104 (mt) cc_final: 0.8688 (mm) REVERT: HE 54 LYS cc_start: 0.8912 (tttt) cc_final: 0.8412 (tttm) REVERT: HE 56 ARG cc_start: 0.8607 (mtt-85) cc_final: 0.8400 (mtt-85) REVERT: HF 14 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7968 (mm-30) REVERT: HG 34 GLU cc_start: 0.6358 (OUTLIER) cc_final: 0.5880 (mp0) REVERT: HG 40 GLU cc_start: 0.7581 (mt-10) cc_final: 0.6879 (mt-10) REVERT: HI 50 THR cc_start: 0.8715 (m) cc_final: 0.8371 (p) REVERT: HI 54 LYS cc_start: 0.8756 (tttt) cc_final: 0.8298 (tttm) REVERT: HI 56 ARG cc_start: 0.8512 (mtp85) cc_final: 0.7988 (ttm110) REVERT: HJ 34 GLU cc_start: 0.7451 (mm-30) cc_final: 0.6997 (mp0) REVERT: HK 54 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8075 (tttm) REVERT: IA 50 THR cc_start: 0.8855 (m) cc_final: 0.8485 (p) REVERT: IB 14 GLU cc_start: 0.8200 (pt0) cc_final: 0.7984 (pt0) REVERT: IB 54 LYS cc_start: 0.8830 (tttt) cc_final: 0.8101 (tttp) REVERT: IC 14 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8209 (mm-30) REVERT: IC 50 THR cc_start: 0.8365 (m) cc_final: 0.8049 (p) REVERT: ID 40 GLU cc_start: 0.8178 (tt0) cc_final: 0.7942 (tt0) REVERT: ID 50 THR cc_start: 0.9019 (m) cc_final: 0.8226 (p) REVERT: ID 53 ILE cc_start: 0.9092 (mt) cc_final: 0.8594 (mm) REVERT: ID 68 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8545 (tt) REVERT: IE 54 LYS cc_start: 0.8274 (tttt) cc_final: 0.7942 (ttpt) REVERT: IF 13 LEU cc_start: 0.8696 (mt) cc_final: 0.8461 (mp) REVERT: IF 40 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7448 (mt-10) REVERT: IF 54 LYS cc_start: 0.8997 (tttt) cc_final: 0.8786 (tttt) REVERT: IG 13 LEU cc_start: 0.8831 (mt) cc_final: 0.8343 (tt) REVERT: IG 40 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7483 (mt-10) REVERT: IG 58 LYS cc_start: 0.8187 (ttmm) cc_final: 0.7841 (ttmm) REVERT: IG 69 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7460 (mp0) REVERT: IJ 34 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7012 (mp0) REVERT: JA 50 THR cc_start: 0.8988 (m) cc_final: 0.8631 (p) REVERT: JA 61 ILE cc_start: 0.8629 (mt) cc_final: 0.8063 (tt) REVERT: JB 15 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7604 (m-30) REVERT: JC 50 THR cc_start: 0.8386 (m) cc_final: 0.8103 (p) REVERT: JD 38 LYS cc_start: 0.8751 (ttmt) cc_final: 0.8490 (ttmm) REVERT: JD 50 THR cc_start: 0.8993 (m) cc_final: 0.8244 (p) REVERT: JD 53 ILE cc_start: 0.9057 (mt) cc_final: 0.8660 (mm) REVERT: JD 68 ILE cc_start: 0.8741 (OUTLIER) cc_final: 0.8426 (tt) REVERT: JE 50 THR cc_start: 0.8875 (m) cc_final: 0.8608 (p) REVERT: JE 54 LYS cc_start: 0.8309 (tttt) cc_final: 0.7783 (ttpt) REVERT: JF 13 LEU cc_start: 0.8657 (mt) cc_final: 0.8426 (mp) REVERT: JF 40 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7492 (mt-10) REVERT: JF 54 LYS cc_start: 0.9082 (tttt) cc_final: 0.8812 (tttt) REVERT: JF 69 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7522 (tt0) REVERT: JG 34 GLU cc_start: 0.6500 (OUTLIER) cc_final: 0.6133 (mm-30) REVERT: JG 38 LYS cc_start: 0.8635 (tttt) cc_final: 0.8250 (tptm) REVERT: JI 56 ARG cc_start: 0.8386 (mtp85) cc_final: 0.8069 (ttm110) REVERT: JJ 34 GLU cc_start: 0.7456 (mm-30) cc_final: 0.6996 (mp0) REVERT: JJ 63 THR cc_start: 0.9408 (OUTLIER) cc_final: 0.9175 (t) REVERT: KA 50 THR cc_start: 0.8967 (m) cc_final: 0.8583 (p) REVERT: KA 53 ILE cc_start: 0.8954 (mt) cc_final: 0.8519 (mm) REVERT: KA 54 LYS cc_start: 0.8463 (tttt) cc_final: 0.8000 (tttp) REVERT: KB 14 GLU cc_start: 0.8237 (pt0) cc_final: 0.7765 (pt0) REVERT: KC 37 ASP cc_start: 0.7981 (p0) cc_final: 0.7612 (p0) REVERT: KC 50 THR cc_start: 0.8358 (m) cc_final: 0.8145 (p) REVERT: KD 13 LEU cc_start: 0.8989 (mt) cc_final: 0.8732 (mp) REVERT: KD 38 LYS cc_start: 0.8935 (tttt) cc_final: 0.8588 (tptm) REVERT: KD 40 GLU cc_start: 0.8328 (mt-10) cc_final: 0.8053 (mt-10) REVERT: KD 53 ILE cc_start: 0.9042 (mt) cc_final: 0.8778 (mm) REVERT: KD 68 ILE cc_start: 0.8783 (OUTLIER) cc_final: 0.8462 (tt) REVERT: KE 54 LYS cc_start: 0.8067 (tttt) cc_final: 0.7702 (ttpt) REVERT: KE 56 ARG cc_start: 0.8611 (ttm-80) cc_final: 0.8260 (mtp85) REVERT: KF 40 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7485 (mt-10) REVERT: KF 54 LYS cc_start: 0.8739 (tttt) cc_final: 0.8415 (tttt) REVERT: KG 34 GLU cc_start: 0.6200 (mp0) cc_final: 0.5791 (mp0) REVERT: KG 40 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7602 (mp0) REVERT: KG 58 LYS cc_start: 0.8042 (tttp) cc_final: 0.7585 (ttmm) REVERT: KJ 34 GLU cc_start: 0.7355 (mm-30) cc_final: 0.6984 (mp0) REVERT: KK 19 VAL cc_start: 0.8579 (t) cc_final: 0.8240 (m) REVERT: LA 50 THR cc_start: 0.8985 (m) cc_final: 0.8577 (p) REVERT: LA 53 ILE cc_start: 0.8981 (mt) cc_final: 0.8606 (mm) REVERT: LA 54 LYS cc_start: 0.8624 (tttt) cc_final: 0.8186 (tttp) REVERT: LB 15 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7541 (m-30) REVERT: LB 60 TYR cc_start: 0.7164 (t80) cc_final: 0.6875 (t80) REVERT: LC 50 THR cc_start: 0.8217 (m) cc_final: 0.7984 (p) REVERT: LD 13 LEU cc_start: 0.8926 (mt) cc_final: 0.8633 (mp) REVERT: LD 14 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7673 (mm-30) REVERT: LD 50 THR cc_start: 0.9029 (m) cc_final: 0.8280 (p) REVERT: LD 53 ILE cc_start: 0.9171 (mt) cc_final: 0.8859 (mm) REVERT: LD 68 ILE cc_start: 0.8910 (OUTLIER) cc_final: 0.8634 (tt) REVERT: LE 54 LYS cc_start: 0.8444 (tttt) cc_final: 0.7931 (ttpt) REVERT: LE 56 ARG cc_start: 0.8595 (mtt-85) cc_final: 0.8366 (mtt-85) REVERT: LF 40 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7366 (mt-10) REVERT: LF 69 GLU cc_start: 0.7919 (mt-10) cc_final: 0.7705 (tt0) REVERT: LG 13 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8274 (tt) REVERT: LI 56 ARG cc_start: 0.8448 (mtp85) cc_final: 0.8239 (ttm110) REVERT: LJ 34 GLU cc_start: 0.7437 (mm-30) cc_final: 0.6983 (mp0) REVERT: LJ 38 LYS cc_start: 0.9071 (tptm) cc_final: 0.8835 (tptp) REVERT: LK 19 VAL cc_start: 0.8728 (t) cc_final: 0.8251 (m) REVERT: MA 50 THR cc_start: 0.8975 (m) cc_final: 0.8541 (p) REVERT: MA 53 ILE cc_start: 0.8913 (mt) cc_final: 0.8491 (mm) REVERT: MA 54 LYS cc_start: 0.8508 (tttt) cc_final: 0.8029 (tttp) REVERT: MB 15 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7647 (m-30) REVERT: MC 14 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8185 (mm-30) REVERT: MD 50 THR cc_start: 0.8982 (m) cc_final: 0.8235 (p) REVERT: MD 53 ILE cc_start: 0.9119 (mt) cc_final: 0.8734 (mm) REVERT: MD 68 ILE cc_start: 0.8764 (OUTLIER) cc_final: 0.8462 (tt) REVERT: ME 50 THR cc_start: 0.8892 (m) cc_final: 0.8590 (p) REVERT: ME 54 LYS cc_start: 0.8852 (tttt) cc_final: 0.8332 (ttpt) REVERT: MF 13 LEU cc_start: 0.8566 (mt) cc_final: 0.8156 (mp) REVERT: MF 14 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7963 (mm-30) REVERT: MF 40 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7228 (mt-10) REVERT: MG 13 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8376 (tt) REVERT: MJ 34 GLU cc_start: 0.7507 (mm-30) cc_final: 0.7059 (mp0) REVERT: MJ 69 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8183 (mm-30) REVERT: MK 19 VAL cc_start: 0.8575 (t) cc_final: 0.8241 (m) REVERT: NA 50 THR cc_start: 0.8950 (m) cc_final: 0.8508 (p) REVERT: NA 53 ILE cc_start: 0.9076 (mt) cc_final: 0.8800 (mm) REVERT: NB 15 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7523 (m-30) REVERT: NB 60 TYR cc_start: 0.7271 (t80) cc_final: 0.6960 (t80) REVERT: NC 50 THR cc_start: 0.8361 (m) cc_final: 0.8148 (p) REVERT: ND 40 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7562 (tt0) REVERT: ND 50 THR cc_start: 0.8999 (m) cc_final: 0.8250 (p) REVERT: ND 53 ILE cc_start: 0.9133 (mt) cc_final: 0.8763 (mm) REVERT: ND 68 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8574 (tt) REVERT: NE 34 GLU cc_start: 0.8292 (mp0) cc_final: 0.8065 (mp0) REVERT: NE 50 THR cc_start: 0.8825 (m) cc_final: 0.8588 (p) REVERT: NF 69 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7653 (tt0) REVERT: NG 14 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8327 (tp30) REVERT: NG 34 GLU cc_start: 0.6264 (mp0) cc_final: 0.5822 (mp0) REVERT: NG 40 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7632 (mt-10) REVERT: NG 58 LYS cc_start: 0.8000 (tttp) cc_final: 0.7595 (ttmm) REVERT: NG 69 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: NH 56 ARG cc_start: 0.8614 (mtp-110) cc_final: 0.8241 (ptp-110) REVERT: NI 56 ARG cc_start: 0.8601 (mtp85) cc_final: 0.8182 (ttm110) REVERT: NI 65 HIS cc_start: 0.8841 (OUTLIER) cc_final: 0.8442 (m90) REVERT: NJ 34 GLU cc_start: 0.7431 (mm-30) cc_final: 0.6970 (mp0) REVERT: NJ 38 LYS cc_start: 0.8930 (tptp) cc_final: 0.8667 (tptm) REVERT: OA 37 ASP cc_start: 0.8384 (p0) cc_final: 0.7793 (p0) REVERT: OA 40 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6825 (mp0) REVERT: OA 50 THR cc_start: 0.8923 (m) cc_final: 0.8521 (p) REVERT: OA 53 ILE cc_start: 0.9051 (mt) cc_final: 0.8765 (mm) REVERT: OA 54 LYS cc_start: 0.8630 (tttt) cc_final: 0.8206 (tttp) REVERT: OB 15 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.7541 (m-30) REVERT: OC 50 THR cc_start: 0.8282 (m) cc_final: 0.8023 (p) REVERT: OD 38 LYS cc_start: 0.8984 (tttt) cc_final: 0.8635 (tptm) REVERT: OD 40 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7568 (tt0) REVERT: OD 48 GLU cc_start: 0.7687 (pm20) cc_final: 0.7461 (pm20) REVERT: OD 53 ILE cc_start: 0.9117 (mt) cc_final: 0.8824 (mm) REVERT: OD 68 ILE cc_start: 0.8857 (OUTLIER) cc_final: 0.8546 (tt) REVERT: OF 13 LEU cc_start: 0.8539 (mt) cc_final: 0.8030 (mp) REVERT: OF 14 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7753 (mm-30) REVERT: OH 40 GLU cc_start: 0.8052 (tt0) cc_final: 0.7686 (tt0) REVERT: OI 54 LYS cc_start: 0.8383 (tttt) cc_final: 0.8055 (mtpt) REVERT: OI 56 ARG cc_start: 0.8989 (mtp85) cc_final: 0.8527 (ttm110) REVERT: OI 65 HIS cc_start: 0.8817 (OUTLIER) cc_final: 0.8416 (m90) REVERT: OJ 34 GLU cc_start: 0.7486 (mm-30) cc_final: 0.6981 (mp0) REVERT: PA 49 HIS cc_start: 0.7399 (OUTLIER) cc_final: 0.6976 (m90) REVERT: PA 50 THR cc_start: 0.8981 (m) cc_final: 0.8586 (p) REVERT: PB 14 GLU cc_start: 0.8061 (pt0) cc_final: 0.7511 (pt0) REVERT: PC 40 GLU cc_start: 0.8021 (tt0) cc_final: 0.7739 (tt0) REVERT: PC 50 THR cc_start: 0.8317 (m) cc_final: 0.7989 (p) REVERT: PD 50 THR cc_start: 0.9017 (m) cc_final: 0.8311 (p) REVERT: PD 53 ILE cc_start: 0.9039 (mt) cc_final: 0.8601 (mm) REVERT: PD 68 ILE cc_start: 0.8774 (OUTLIER) cc_final: 0.8465 (tt) REVERT: PE 49 HIS cc_start: 0.7549 (m-70) cc_final: 0.7302 (t-170) REVERT: PF 40 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7443 (mt-10) REVERT: PG 69 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7451 (mp0) REVERT: PI 50 THR cc_start: 0.8638 (m) cc_final: 0.8344 (p) REVERT: PJ 34 GLU cc_start: 0.7460 (mm-30) cc_final: 0.6967 (mp0) REVERT: PJ 38 LYS cc_start: 0.9016 (tptp) cc_final: 0.8792 (tptm) REVERT: QA 50 THR cc_start: 0.8998 (m) cc_final: 0.8600 (p) REVERT: QB 14 GLU cc_start: 0.8028 (pt0) cc_final: 0.7690 (pt0) REVERT: QD 38 LYS cc_start: 0.8758 (tttt) cc_final: 0.8432 (tptp) REVERT: QD 53 ILE cc_start: 0.9089 (mt) cc_final: 0.8873 (mm) REVERT: QD 68 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8657 (tt) REVERT: QE 54 LYS cc_start: 0.8827 (tttt) cc_final: 0.8270 (ttpt) REVERT: QF 48 GLU cc_start: 0.7247 (tp30) cc_final: 0.6956 (tp30) REVERT: QG 13 LEU cc_start: 0.8833 (mt) cc_final: 0.8387 (tt) REVERT: QG 38 LYS cc_start: 0.9094 (tttm) cc_final: 0.8399 (tptm) REVERT: QI 50 THR cc_start: 0.8665 (m) cc_final: 0.8352 (p) REVERT: QI 54 LYS cc_start: 0.8295 (tttt) cc_final: 0.8040 (mmmt) REVERT: QI 56 ARG cc_start: 0.8997 (mtp85) cc_final: 0.8570 (ttm110) REVERT: QJ 34 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7023 (mp0) REVERT: QJ 63 THR cc_start: 0.9354 (p) cc_final: 0.9027 (t) REVERT: QK 19 VAL cc_start: 0.8710 (t) cc_final: 0.8206 (m) REVERT: RA 50 THR cc_start: 0.8938 (m) cc_final: 0.8589 (p) REVERT: RA 54 LYS cc_start: 0.8585 (tttt) cc_final: 0.8163 (tttp) REVERT: RC 38 LYS cc_start: 0.8647 (ttmm) cc_final: 0.8428 (ttpt) REVERT: RC 50 THR cc_start: 0.8322 (m) cc_final: 0.8046 (p) REVERT: RD 50 THR cc_start: 0.9021 (m) cc_final: 0.8206 (p) REVERT: RD 53 ILE cc_start: 0.9250 (mt) cc_final: 0.8789 (mm) REVERT: RD 68 ILE cc_start: 0.8868 (OUTLIER) cc_final: 0.8558 (tt) REVERT: RE 34 GLU cc_start: 0.7953 (mp0) cc_final: 0.7666 (mp0) REVERT: RE 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8186 (ttpt) REVERT: RF 13 LEU cc_start: 0.8684 (mt) cc_final: 0.8475 (mp) REVERT: RF 40 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7472 (mt-10) REVERT: RF 54 LYS cc_start: 0.9144 (tttt) cc_final: 0.8879 (tttt) REVERT: RG 13 LEU cc_start: 0.8769 (mt) cc_final: 0.8260 (tt) REVERT: RG 14 GLU cc_start: 0.8681 (tp30) cc_final: 0.8428 (tp30) REVERT: RG 40 GLU cc_start: 0.8506 (tt0) cc_final: 0.8213 (tt0) REVERT: RG 69 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7474 (mp0) REVERT: RH 56 ARG cc_start: 0.8464 (mtp-110) cc_final: 0.8205 (ptp-110) REVERT: RI 56 ARG cc_start: 0.8663 (mtp85) cc_final: 0.8324 (ttm110) REVERT: RJ 34 GLU cc_start: 0.7294 (mm-30) cc_final: 0.6610 (mp0) REVERT: RJ 50 THR cc_start: 0.8633 (m) cc_final: 0.8401 (p) REVERT: RK 19 VAL cc_start: 0.8689 (t) cc_final: 0.8349 (m) REVERT: SA 37 ASP cc_start: 0.8623 (p0) cc_final: 0.8129 (p0) REVERT: SA 40 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6524 (mp0) REVERT: SA 50 THR cc_start: 0.8892 (m) cc_final: 0.8463 (p) REVERT: SB 14 GLU cc_start: 0.8261 (pt0) cc_final: 0.7752 (pt0) REVERT: SC 38 LYS cc_start: 0.8385 (ttmm) cc_final: 0.8132 (tptp) REVERT: SD 10 ILE cc_start: 0.9163 (OUTLIER) cc_final: 0.8854 (mp) REVERT: SD 13 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8799 (mp) REVERT: SD 14 GLU cc_start: 0.8137 (tp30) cc_final: 0.7792 (mm-30) REVERT: SD 37 ASP cc_start: 0.8066 (p0) cc_final: 0.7498 (p0) REVERT: SD 38 LYS cc_start: 0.8731 (ttmt) cc_final: 0.8502 (ttmm) REVERT: SD 50 THR cc_start: 0.9029 (m) cc_final: 0.8251 (p) REVERT: SD 53 ILE cc_start: 0.9104 (mt) cc_final: 0.8661 (mm) REVERT: SE 37 ASP cc_start: 0.8498 (p0) cc_final: 0.8179 (p0) REVERT: SE 56 ARG cc_start: 0.8502 (mtt-85) cc_final: 0.8156 (ptp90) REVERT: SF 14 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8215 (mm-30) REVERT: SF 40 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7458 (mt-10) REVERT: SF 54 LYS cc_start: 0.8620 (tttt) cc_final: 0.8291 (tppt) REVERT: SG 69 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7388 (mp0) REVERT: SH 56 ARG cc_start: 0.8815 (ptp-110) cc_final: 0.8478 (ttm110) REVERT: SH 69 GLU cc_start: 0.7137 (tp30) cc_final: 0.6852 (tp30) REVERT: SI 8 VAL cc_start: 0.9695 (OUTLIER) cc_final: 0.9474 (p) REVERT: SJ 34 GLU cc_start: 0.7420 (mm-30) cc_final: 0.7008 (mp0) REVERT: TA 50 THR cc_start: 0.8951 (m) cc_final: 0.8556 (p) REVERT: TA 53 ILE cc_start: 0.8978 (mt) cc_final: 0.8553 (mm) REVERT: TA 54 LYS cc_start: 0.8600 (tttt) cc_final: 0.8033 (tttp) REVERT: TB 14 GLU cc_start: 0.7993 (pt0) cc_final: 0.7634 (pt0) REVERT: TB 15 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7781 (m-30) REVERT: TC 37 ASP cc_start: 0.7847 (p0) cc_final: 0.7473 (p0) REVERT: TC 50 THR cc_start: 0.8345 (m) cc_final: 0.8072 (p) REVERT: TD 13 LEU cc_start: 0.8866 (mt) cc_final: 0.8479 (mp) REVERT: TD 14 GLU cc_start: 0.8087 (mm-30) cc_final: 0.7878 (mm-30) REVERT: TD 38 LYS cc_start: 0.8719 (tttt) cc_final: 0.8375 (tptp) REVERT: TD 50 THR cc_start: 0.9026 (m) cc_final: 0.8275 (p) REVERT: TD 53 ILE cc_start: 0.9195 (mt) cc_final: 0.8783 (mm) REVERT: TD 68 ILE cc_start: 0.8893 (OUTLIER) cc_final: 0.8597 (tt) REVERT: TE 34 GLU cc_start: 0.8147 (mp0) cc_final: 0.7819 (mp0) REVERT: TF 13 LEU cc_start: 0.8654 (mt) cc_final: 0.8202 (mp) REVERT: TF 40 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7499 (mt-10) REVERT: TG 13 LEU cc_start: 0.8689 (mt) cc_final: 0.8460 (mp) REVERT: TI 8 VAL cc_start: 0.9627 (OUTLIER) cc_final: 0.9411 (p) REVERT: TJ 34 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6964 (mp0) REVERT: TJ 40 GLU cc_start: 0.7865 (mp0) cc_final: 0.7462 (mp0) REVERT: UA 50 THR cc_start: 0.8966 (m) cc_final: 0.8553 (p) REVERT: UC 37 ASP cc_start: 0.8075 (p0) cc_final: 0.7689 (p0) REVERT: UD 37 ASP cc_start: 0.8169 (p0) cc_final: 0.7703 (p0) REVERT: UD 50 THR cc_start: 0.9065 (m) cc_final: 0.8287 (p) REVERT: UD 53 ILE cc_start: 0.9258 (mt) cc_final: 0.8786 (mm) REVERT: UD 68 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8517 (tt) REVERT: UE 34 GLU cc_start: 0.8011 (mp0) cc_final: 0.7291 (mp0) REVERT: UG 40 GLU cc_start: 0.8202 (tt0) cc_final: 0.7881 (tt0) REVERT: UG 58 LYS cc_start: 0.8034 (tttp) cc_final: 0.7595 (ttmm) REVERT: UH 56 ARG cc_start: 0.8471 (mtp-110) cc_final: 0.8253 (ptp-110) REVERT: UI 8 VAL cc_start: 0.9632 (OUTLIER) cc_final: 0.9395 (p) REVERT: UJ 34 GLU cc_start: 0.7336 (mm-30) cc_final: 0.6898 (mp0) REVERT: VA 50 THR cc_start: 0.9002 (m) cc_final: 0.8635 (p) REVERT: VA 53 ILE cc_start: 0.9098 (mt) cc_final: 0.8816 (mm) REVERT: VA 54 LYS cc_start: 0.8570 (tttt) cc_final: 0.8124 (tttp) REVERT: VB 15 ASP cc_start: 0.7752 (OUTLIER) cc_final: 0.7546 (m-30) REVERT: VB 60 TYR cc_start: 0.7187 (t80) cc_final: 0.6917 (t80) REVERT: VD 40 GLU cc_start: 0.8433 (mt-10) cc_final: 0.7752 (tt0) REVERT: VD 50 THR cc_start: 0.9021 (m) cc_final: 0.8191 (p) REVERT: VD 53 ILE cc_start: 0.9226 (mt) cc_final: 0.8750 (mm) REVERT: VD 68 ILE cc_start: 0.8943 (OUTLIER) cc_final: 0.8646 (tt) REVERT: VE 56 ARG cc_start: 0.8605 (mtt-85) cc_final: 0.8280 (mtt-85) REVERT: VF 13 LEU cc_start: 0.8550 (mt) cc_final: 0.7810 (mp) REVERT: VF 14 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7823 (mm-30) REVERT: VF 40 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7482 (mt-10) REVERT: VH 54 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8628 (ttpt) REVERT: VI 60 TYR cc_start: 0.8227 (t80) cc_final: 0.7881 (t80) REVERT: VJ 34 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6615 (mp0) REVERT: VJ 50 THR cc_start: 0.8860 (m) cc_final: 0.8558 (p) REVERT: WA 50 THR cc_start: 0.8902 (m) cc_final: 0.8466 (p) REVERT: WA 53 ILE cc_start: 0.8949 (mt) cc_final: 0.8587 (mm) REVERT: WC 38 LYS cc_start: 0.8478 (OUTLIER) cc_final: 0.8227 (tptm) REVERT: WD 38 LYS cc_start: 0.8866 (tttm) cc_final: 0.8593 (tptp) REVERT: WD 50 THR cc_start: 0.9021 (m) cc_final: 0.8205 (p) REVERT: WD 53 ILE cc_start: 0.9207 (mt) cc_final: 0.8755 (mm) REVERT: WD 68 ILE cc_start: 0.8766 (OUTLIER) cc_final: 0.8493 (tt) REVERT: WE 54 LYS cc_start: 0.8229 (tttt) cc_final: 0.7686 (mtpp) REVERT: WE 56 ARG cc_start: 0.8324 (mtt90) cc_final: 0.7904 (ttm-80) REVERT: WF 14 GLU cc_start: 0.8337 (mm-30) cc_final: 0.7920 (mm-30) REVERT: WF 69 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7577 (tt0) REVERT: WH 56 ARG cc_start: 0.8553 (mtp-110) cc_final: 0.8231 (ptp-110) REVERT: WI 60 TYR cc_start: 0.8283 (t80) cc_final: 0.7906 (t80) REVERT: WJ 34 GLU cc_start: 0.6521 (mp0) cc_final: 0.6256 (mp0) REVERT: WJ 50 THR cc_start: 0.8589 (m) cc_final: 0.8334 (p) REVERT: WK 56 ARG cc_start: 0.8825 (ptp-110) cc_final: 0.8576 (ptp-110) REVERT: XA 37 ASP cc_start: 0.8592 (p0) cc_final: 0.8159 (p0) REVERT: XA 40 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6433 (mp0) REVERT: XA 50 THR cc_start: 0.8847 (m) cc_final: 0.8426 (p) REVERT: XB 15 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.7572 (m-30) REVERT: XC 38 LYS cc_start: 0.8384 (tptp) cc_final: 0.8059 (tptm) REVERT: XD 13 LEU cc_start: 0.8982 (mt) cc_final: 0.8718 (mp) REVERT: XD 38 LYS cc_start: 0.8745 (tttm) cc_final: 0.8514 (tptm) REVERT: XD 53 ILE cc_start: 0.9135 (mt) cc_final: 0.8832 (mm) REVERT: XD 68 ILE cc_start: 0.8747 (OUTLIER) cc_final: 0.8449 (tt) REVERT: XE 42 LEU cc_start: 0.9430 (tp) cc_final: 0.9151 (tt) REVERT: XE 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8230 (ttpt) REVERT: XF 13 LEU cc_start: 0.8655 (mt) cc_final: 0.8434 (mp) REVERT: XF 54 LYS cc_start: 0.9130 (tttt) cc_final: 0.8889 (tttt) REVERT: XG 58 LYS cc_start: 0.7982 (tttp) cc_final: 0.7744 (ttmm) REVERT: XH 40 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7582 (mt-10) REVERT: XI 50 THR cc_start: 0.8024 (p) cc_final: 0.7791 (p) REVERT: XI 54 LYS cc_start: 0.8397 (tttt) cc_final: 0.7637 (tttp) REVERT: XJ 34 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7015 (mp0) outliers start: 1065 outliers final: 844 residues processed: 4084 average time/residue: 0.8548 time to fit residues: 6182.5892 Evaluate side-chains 4303 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 909 poor density : 3394 time to evaluate : 9.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 47 THR Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 47 THR Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 41 VAL Chi-restraints excluded: chain BD residue 47 THR Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 68 ILE Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BE residue 68 ILE Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BH residue 8 VAL Chi-restraints excluded: chain BH residue 14 GLU Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 47 THR Chi-restraints excluded: chain CA residue 49 HIS Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 18 ASN Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CD residue 68 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 36 LEU Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 8 VAL Chi-restraints excluded: chain CF residue 17 VAL Chi-restraints excluded: chain CF residue 18 ASN Chi-restraints excluded: chain CF residue 47 THR Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CH residue 14 GLU Chi-restraints excluded: chain CH residue 41 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 13 LEU Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 47 THR Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 15 ASP Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 47 THR Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 13 LEU Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DG residue 61 ILE Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 61 ILE Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 10 ILE Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 47 THR Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 63 THR Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 49 HIS Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 47 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 17 VAL Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 10 ILE Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 47 THR Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 36 LEU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 47 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 14 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 10 ILE Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 37 ASP Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 14 GLU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 61 ILE Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 40 GLU Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 54 LYS Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 47 THR Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 47 THR Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HH residue 14 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 49 HIS Chi-restraints excluded: chain HK residue 54 LYS Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 18 ASN Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 47 THR Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 14 GLU Chi-restraints excluded: chain JE residue 36 LEU Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 47 THR Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain JK residue 49 HIS Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 47 THR Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 36 LEU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 17 VAL Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KH residue 14 GLU Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 50 THR Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 13 LEU Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain KK residue 49 HIS Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 67 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 14 GLU Chi-restraints excluded: chain LE residue 36 LEU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 14 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 8 VAL Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MC residue 67 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 68 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 14 GLU Chi-restraints excluded: chain ME residue 36 LEU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MG residue 61 ILE Chi-restraints excluded: chain MG residue 69 GLU Chi-restraints excluded: chain MH residue 14 GLU Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 50 THR Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 10 ILE Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 47 THR Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 14 GLU Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 68 ILE Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 68 ILE Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 14 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 37 ASP Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 37 ASP Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 67 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 49 HIS Chi-restraints excluded: chain PD residue 68 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 47 THR Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 67 VAL Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 61 ILE Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 14 GLU Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 47 THR Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 18 ASN Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 47 THR Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 49 HIS Chi-restraints excluded: chain QF residue 63 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 41 VAL Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QG residue 69 GLU Chi-restraints excluded: chain QH residue 14 GLU Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 37 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RC residue 47 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 49 HIS Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 14 GLU Chi-restraints excluded: chain RE residue 36 LEU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 63 THR Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 10 ILE Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 49 HIS Chi-restraints excluded: chain SD residue 68 ILE Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 47 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 41 VAL Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 48 GLU Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 47 THR Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 47 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 36 LEU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 8 VAL Chi-restraints excluded: chain TH residue 14 GLU Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 50 THR Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 37 ASP Chi-restraints excluded: chain TK residue 47 THR Chi-restraints excluded: chain TK residue 68 ILE Chi-restraints excluded: chain UB residue 15 ASP Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 68 ILE Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 36 LEU Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 56 ARG Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 47 THR Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 47 THR Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 47 THR Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 41 VAL Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 36 LEU Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 8 VAL Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VH residue 50 THR Chi-restraints excluded: chain VH residue 54 LYS Chi-restraints excluded: chain VI residue 8 VAL Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VI residue 67 VAL Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 61 ILE Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 38 LYS Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 47 THR Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 36 LEU Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 68 ILE Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 47 THR Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WG residue 17 VAL Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 17 VAL Chi-restraints excluded: chain WH residue 47 THR Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WJ residue 37 ASP Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 37 ASP Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 14 GLU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 41 VAL Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 49 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 0.9980 chunk 508 optimal weight: 9.9990 chunk 759 optimal weight: 9.9990 chunk 383 optimal weight: 9.9990 chunk 249 optimal weight: 6.9990 chunk 246 optimal weight: 2.9990 chunk 808 optimal weight: 10.0000 chunk 866 optimal weight: 7.9990 chunk 629 optimal weight: 9.9990 chunk 118 optimal weight: 9.9990 chunk 1000 optimal weight: 9.9990 overall best weight: 5.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AG 62 GLN AI 62 GLN BG 49 HIS BG 62 GLN CF 18 ASN CG 49 HIS CI 62 GLN EC 49 HIS EI 62 GLN FF 49 HIS FI 62 GLN GA 62 GLN GC 49 HIS GI 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN JF 18 ASN JG 49 HIS JG 62 GLN JI 62 GLN KG 49 HIS KI 62 GLN LC 49 HIS LI 62 GLN MC 49 HIS MG 62 GLN NB 49 HIS NI 62 GLN OI 62 GLN PG 49 HIS PG 62 GLN QG 49 HIS QI 62 GLN RI 62 GLN SG 49 HIS SI 62 GLN SJ 62 GLN TC 49 HIS TI 62 GLN UG 62 GLN UI 62 GLN VI 62 GLN VJ 62 GLN WI 62 GLN XI 62 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8102 moved from start: 0.5580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 110880 Z= 0.419 Angle : 0.619 8.111 148896 Z= 0.334 Chirality : 0.052 0.168 18216 Planarity : 0.003 0.035 18744 Dihedral : 4.640 20.578 14520 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 10.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 10.12 % Allowed : 27.11 % Favored : 62.77 % 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: -1.40 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.57 (0.05), residues: 9768 loop : -1.53 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISBG 49 PHE 0.028 0.002 PHEIA 7 TYR 0.032 0.004 TYRXK 60 ARG 0.009 0.001 ARGGK 56 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4644 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1229 poor density : 3415 time to evaluate : 9.580 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: AA 50 THR cc_start: 0.9061 (m) cc_final: 0.8658 (p) REVERT: AC 37 ASP cc_start: 0.8033 (p0) cc_final: 0.7698 (p0) REVERT: AC 50 THR cc_start: 0.8354 (m) cc_final: 0.8069 (p) REVERT: AD 50 THR cc_start: 0.9021 (m) cc_final: 0.8256 (p) REVERT: AD 53 ILE cc_start: 0.9138 (mt) cc_final: 0.8735 (mm) REVERT: AD 68 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8694 (tt) REVERT: AE 34 GLU cc_start: 0.8193 (mp0) cc_final: 0.7829 (mp0) REVERT: AE 54 LYS cc_start: 0.8935 (tttt) cc_final: 0.8333 (ttpt) REVERT: AG 34 GLU cc_start: 0.6300 (mp0) cc_final: 0.5893 (mm-30) REVERT: AH 69 GLU cc_start: 0.7350 (tp30) cc_final: 0.6874 (tp30) REVERT: AI 50 THR cc_start: 0.8744 (m) cc_final: 0.8407 (p) REVERT: AI 65 HIS cc_start: 0.8914 (OUTLIER) cc_final: 0.8634 (m90) REVERT: AJ 34 GLU cc_start: 0.7408 (mm-30) cc_final: 0.7011 (mp0) REVERT: AJ 63 THR cc_start: 0.9454 (OUTLIER) cc_final: 0.9186 (t) REVERT: AK 19 VAL cc_start: 0.8706 (t) cc_final: 0.8272 (m) REVERT: BA 50 THR cc_start: 0.9021 (m) cc_final: 0.8612 (p) REVERT: BA 54 LYS cc_start: 0.8599 (tttt) cc_final: 0.7550 (tttp) REVERT: BB 54 LYS cc_start: 0.8539 (tttt) cc_final: 0.7961 (tttp) REVERT: BB 60 TYR cc_start: 0.7274 (t80) cc_final: 0.6985 (t80) REVERT: BC 50 THR cc_start: 0.8372 (m) cc_final: 0.8037 (p) REVERT: BC 54 LYS cc_start: 0.8367 (tttt) cc_final: 0.8034 (mtpp) REVERT: BD 38 LYS cc_start: 0.8987 (tttt) cc_final: 0.8652 (tptm) REVERT: BD 53 ILE cc_start: 0.9114 (mt) cc_final: 0.8776 (mm) REVERT: BD 68 ILE cc_start: 0.8967 (OUTLIER) cc_final: 0.8669 (tt) REVERT: BE 50 THR cc_start: 0.8948 (m) cc_final: 0.8618 (p) REVERT: BE 56 ARG cc_start: 0.8383 (mtt90) cc_final: 0.8140 (ttm-80) REVERT: BF 54 LYS cc_start: 0.9240 (tttt) cc_final: 0.8967 (tttt) REVERT: BF 65 HIS cc_start: 0.9221 (OUTLIER) cc_final: 0.7694 (m-70) REVERT: BG 13 LEU cc_start: 0.8717 (mt) cc_final: 0.8221 (tt) REVERT: BG 60 TYR cc_start: 0.8327 (t80) cc_final: 0.8116 (t80) REVERT: BI 65 HIS cc_start: 0.8948 (OUTLIER) cc_final: 0.8624 (m90) REVERT: BJ 34 GLU cc_start: 0.7413 (mm-30) cc_final: 0.6983 (mp0) REVERT: BK 19 VAL cc_start: 0.8692 (t) cc_final: 0.8245 (m) REVERT: BK 40 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7121 (mt-10) REVERT: CA 49 HIS cc_start: 0.7418 (OUTLIER) cc_final: 0.7029 (m90) REVERT: CA 50 THR cc_start: 0.8758 (m) cc_final: 0.8195 (p) REVERT: CB 14 GLU cc_start: 0.8370 (pt0) cc_final: 0.8016 (pt0) REVERT: CC 50 THR cc_start: 0.8358 (m) cc_final: 0.8053 (p) REVERT: CC 54 LYS cc_start: 0.8315 (tttt) cc_final: 0.7854 (mtpp) REVERT: CD 38 LYS cc_start: 0.8986 (tttt) cc_final: 0.8645 (tptm) REVERT: CD 50 THR cc_start: 0.8966 (m) cc_final: 0.8222 (p) REVERT: CD 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8648 (mm) REVERT: CD 68 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8486 (tt) REVERT: CE 54 LYS cc_start: 0.8454 (tttt) cc_final: 0.8101 (ttpt) REVERT: CE 56 ARG cc_start: 0.8200 (mtt90) cc_final: 0.7997 (ttm-80) REVERT: CF 15 ASP cc_start: 0.8011 (OUTLIER) cc_final: 0.7692 (p0) REVERT: CG 38 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8079 (tptm) REVERT: CH 40 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7878 (mt-10) REVERT: CI 50 THR cc_start: 0.8635 (m) cc_final: 0.8318 (p) REVERT: CI 65 HIS cc_start: 0.8893 (OUTLIER) cc_final: 0.8592 (m90) REVERT: CJ 34 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6968 (mp0) REVERT: CJ 63 THR cc_start: 0.9373 (OUTLIER) cc_final: 0.9160 (t) REVERT: DA 50 THR cc_start: 0.8896 (m) cc_final: 0.8466 (p) REVERT: DB 60 TYR cc_start: 0.7234 (t80) cc_final: 0.7003 (t80) REVERT: DC 37 ASP cc_start: 0.7914 (p0) cc_final: 0.7558 (p0) REVERT: DC 38 LYS cc_start: 0.8639 (tppt) cc_final: 0.8299 (tptp) REVERT: DC 54 LYS cc_start: 0.8382 (tttt) cc_final: 0.7894 (mtpp) REVERT: DD 38 LYS cc_start: 0.8887 (tttt) cc_final: 0.8584 (ttmm) REVERT: DD 50 THR cc_start: 0.9058 (m) cc_final: 0.8284 (p) REVERT: DD 53 ILE cc_start: 0.9197 (mt) cc_final: 0.8769 (mm) REVERT: DD 68 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8584 (tt) REVERT: DE 54 LYS cc_start: 0.8495 (tttt) cc_final: 0.7897 (tttm) REVERT: DE 56 ARG cc_start: 0.8164 (mtt90) cc_final: 0.7850 (ttm-80) REVERT: DF 40 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7567 (mt-10) REVERT: DF 54 LYS cc_start: 0.8919 (OUTLIER) cc_final: 0.8618 (tttt) REVERT: DG 13 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8320 (tt) REVERT: DG 38 LYS cc_start: 0.8428 (tttp) cc_final: 0.7822 (tptm) REVERT: DI 54 LYS cc_start: 0.8647 (tttt) cc_final: 0.8250 (tttm) REVERT: DJ 34 GLU cc_start: 0.7461 (mm-30) cc_final: 0.7024 (mp0) REVERT: DJ 50 THR cc_start: 0.8611 (m) cc_final: 0.8325 (p) REVERT: EA 37 ASP cc_start: 0.8728 (p0) cc_final: 0.8298 (p0) REVERT: EA 40 GLU cc_start: 0.7285 (mt-10) cc_final: 0.6641 (mp0) REVERT: EA 49 HIS cc_start: 0.7434 (OUTLIER) cc_final: 0.7077 (m90) REVERT: EA 50 THR cc_start: 0.8992 (m) cc_final: 0.8597 (p) REVERT: EA 54 LYS cc_start: 0.8593 (tttt) cc_final: 0.8173 (tttp) REVERT: EB 60 TYR cc_start: 0.7220 (t80) cc_final: 0.7018 (t80) REVERT: EC 14 GLU cc_start: 0.8527 (mm-30) cc_final: 0.8309 (mm-30) REVERT: EC 37 ASP cc_start: 0.7942 (p0) cc_final: 0.7485 (p0) REVERT: EC 50 THR cc_start: 0.8284 (m) cc_final: 0.8070 (p) REVERT: EC 54 LYS cc_start: 0.8315 (tttt) cc_final: 0.7805 (mtpp) REVERT: ED 38 LYS cc_start: 0.8882 (tttt) cc_final: 0.8481 (tptp) REVERT: ED 50 THR cc_start: 0.9066 (m) cc_final: 0.8341 (p) REVERT: ED 53 ILE cc_start: 0.9117 (mt) cc_final: 0.8699 (mm) REVERT: ED 68 ILE cc_start: 0.8822 (OUTLIER) cc_final: 0.8529 (tt) REVERT: EE 34 GLU cc_start: 0.8037 (mp0) cc_final: 0.7831 (mp0) REVERT: EE 54 LYS cc_start: 0.8927 (tttt) cc_final: 0.8312 (ttpt) REVERT: EF 13 LEU cc_start: 0.8434 (mt) cc_final: 0.8046 (mp) REVERT: EF 14 GLU cc_start: 0.8356 (mm-30) cc_final: 0.7969 (mm-30) REVERT: EG 13 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8158 (tt) REVERT: EJ 34 GLU cc_start: 0.7438 (mm-30) cc_final: 0.6976 (mp0) REVERT: EJ 50 THR cc_start: 0.8565 (m) cc_final: 0.8303 (p) REVERT: FA 50 THR cc_start: 0.8946 (m) cc_final: 0.8555 (p) REVERT: FA 53 ILE cc_start: 0.9013 (mt) cc_final: 0.8727 (mm) REVERT: FB 54 LYS cc_start: 0.8632 (tttt) cc_final: 0.7972 (tttp) REVERT: FC 37 ASP cc_start: 0.7955 (p0) cc_final: 0.7598 (p0) REVERT: FC 38 LYS cc_start: 0.8613 (tppt) cc_final: 0.8366 (tptm) REVERT: FC 50 THR cc_start: 0.8394 (m) cc_final: 0.8055 (p) REVERT: FC 60 TYR cc_start: 0.7836 (t80) cc_final: 0.7521 (t80) REVERT: FD 50 THR cc_start: 0.8955 (m) cc_final: 0.8204 (p) REVERT: FD 53 ILE cc_start: 0.9063 (mt) cc_final: 0.8638 (mm) REVERT: FD 68 ILE cc_start: 0.8799 (OUTLIER) cc_final: 0.8464 (tt) REVERT: FE 50 THR cc_start: 0.8764 (m) cc_final: 0.8527 (p) REVERT: FE 54 LYS cc_start: 0.8941 (tttt) cc_final: 0.8261 (ttpt) REVERT: FF 13 LEU cc_start: 0.8559 (mt) cc_final: 0.8233 (mt) REVERT: FF 14 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7946 (mm-30) REVERT: FF 54 LYS cc_start: 0.8973 (tttt) cc_final: 0.8683 (tttt) REVERT: FG 13 LEU cc_start: 0.8863 (mt) cc_final: 0.8419 (tt) REVERT: FG 38 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.7985 (tptm) REVERT: FG 69 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7526 (mp0) REVERT: FH 69 GLU cc_start: 0.7050 (tp30) cc_final: 0.6771 (tp30) REVERT: FJ 34 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7022 (mp0) REVERT: GB 54 LYS cc_start: 0.8606 (tttt) cc_final: 0.7990 (tttp) REVERT: GC 37 ASP cc_start: 0.8030 (p0) cc_final: 0.7550 (p0) REVERT: GC 50 THR cc_start: 0.8338 (m) cc_final: 0.8092 (p) REVERT: GD 13 LEU cc_start: 0.8914 (mt) cc_final: 0.8452 (mp) REVERT: GD 14 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7997 (mm-30) REVERT: GD 38 LYS cc_start: 0.8762 (tttt) cc_final: 0.8179 (tptp) REVERT: GD 50 THR cc_start: 0.8996 (m) cc_final: 0.8241 (p) REVERT: GD 53 ILE cc_start: 0.9069 (mt) cc_final: 0.8618 (mm) REVERT: GD 68 ILE cc_start: 0.8758 (OUTLIER) cc_final: 0.8466 (tt) REVERT: GE 50 THR cc_start: 0.8816 (m) cc_final: 0.8569 (p) REVERT: GE 54 LYS cc_start: 0.8499 (tttt) cc_final: 0.8151 (ttpt) REVERT: GF 13 LEU cc_start: 0.8590 (mt) cc_final: 0.8183 (mp) REVERT: GF 14 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8246 (mm-30) REVERT: GF 40 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7633 (mt-10) REVERT: GF 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8688 (tttt) REVERT: GG 13 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8338 (tt) REVERT: GH 56 ARG cc_start: 0.8557 (mtp-110) cc_final: 0.8177 (ptp-110) REVERT: GI 65 HIS cc_start: 0.8885 (OUTLIER) cc_final: 0.8578 (m90) REVERT: GJ 34 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7019 (mp0) REVERT: GK 54 LYS cc_start: 0.8679 (OUTLIER) cc_final: 0.7934 (tttm) REVERT: HA 50 THR cc_start: 0.9028 (m) cc_final: 0.8659 (p) REVERT: HC 14 GLU cc_start: 0.8458 (tp30) cc_final: 0.8176 (tp30) REVERT: HC 50 THR cc_start: 0.8334 (m) cc_final: 0.8048 (p) REVERT: HD 50 THR cc_start: 0.9006 (m) cc_final: 0.8267 (p) REVERT: HD 53 ILE cc_start: 0.9126 (mt) cc_final: 0.8700 (mm) REVERT: HD 68 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8583 (tt) REVERT: HE 54 LYS cc_start: 0.8946 (tttt) cc_final: 0.8290 (ttpt) REVERT: HG 34 GLU cc_start: 0.6348 (OUTLIER) cc_final: 0.5832 (mp0) REVERT: HG 40 GLU cc_start: 0.7662 (mt-10) cc_final: 0.6918 (mt-10) REVERT: HI 50 THR cc_start: 0.8645 (m) cc_final: 0.8325 (p) REVERT: HI 54 LYS cc_start: 0.8746 (tttt) cc_final: 0.8218 (tttm) REVERT: HI 65 HIS cc_start: 0.8919 (OUTLIER) cc_final: 0.8639 (m90) REVERT: HJ 34 GLU cc_start: 0.7445 (mm-30) cc_final: 0.6982 (mp0) REVERT: HK 54 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8059 (tttm) REVERT: IA 50 THR cc_start: 0.8879 (m) cc_final: 0.8531 (p) REVERT: IB 14 GLU cc_start: 0.8315 (pt0) cc_final: 0.8008 (pt0) REVERT: IB 54 LYS cc_start: 0.8682 (tttt) cc_final: 0.7923 (tttp) REVERT: IC 50 THR cc_start: 0.8384 (m) cc_final: 0.8067 (p) REVERT: ID 50 THR cc_start: 0.9027 (m) cc_final: 0.8217 (p) REVERT: ID 53 ILE cc_start: 0.9084 (mt) cc_final: 0.8569 (mm) REVERT: ID 68 ILE cc_start: 0.8769 (OUTLIER) cc_final: 0.8416 (tt) REVERT: IE 54 LYS cc_start: 0.8378 (tttt) cc_final: 0.8046 (ttpt) REVERT: IF 40 GLU cc_start: 0.7634 (mt-10) cc_final: 0.7346 (mt-10) REVERT: IF 54 LYS cc_start: 0.9012 (tttt) cc_final: 0.8787 (tttt) REVERT: IG 13 LEU cc_start: 0.8860 (mt) cc_final: 0.8356 (tt) REVERT: IG 40 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7407 (mt-10) REVERT: IG 69 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7554 (mp0) REVERT: II 54 LYS cc_start: 0.8775 (tttt) cc_final: 0.8470 (tttm) REVERT: II 65 HIS cc_start: 0.8835 (OUTLIER) cc_final: 0.8476 (m90) REVERT: IJ 34 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7054 (mp0) REVERT: JA 50 THR cc_start: 0.9011 (m) cc_final: 0.8653 (p) REVERT: JC 37 ASP cc_start: 0.7999 (p0) cc_final: 0.7499 (p0) REVERT: JC 50 THR cc_start: 0.8418 (m) cc_final: 0.8135 (p) REVERT: JD 38 LYS cc_start: 0.8780 (ttmt) cc_final: 0.8555 (ttmm) REVERT: JD 50 THR cc_start: 0.8997 (m) cc_final: 0.8232 (p) REVERT: JD 53 ILE cc_start: 0.9075 (mt) cc_final: 0.8616 (mm) REVERT: JD 68 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8446 (tt) REVERT: JE 50 THR cc_start: 0.8859 (m) cc_final: 0.8593 (p) REVERT: JE 54 LYS cc_start: 0.8475 (tttt) cc_final: 0.8031 (ttpt) REVERT: JF 13 LEU cc_start: 0.8644 (mt) cc_final: 0.8400 (mp) REVERT: JF 40 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7421 (mt-10) REVERT: JF 54 LYS cc_start: 0.8967 (tttt) cc_final: 0.8632 (tttt) REVERT: JG 34 GLU cc_start: 0.6499 (OUTLIER) cc_final: 0.6152 (mm-30) REVERT: JI 56 ARG cc_start: 0.8406 (mtp85) cc_final: 0.8065 (ttm110) REVERT: JI 65 HIS cc_start: 0.8916 (OUTLIER) cc_final: 0.8651 (m90) REVERT: JJ 34 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7048 (mp0) REVERT: JJ 63 THR cc_start: 0.9393 (OUTLIER) cc_final: 0.9176 (t) REVERT: KA 50 THR cc_start: 0.8985 (m) cc_final: 0.8632 (p) REVERT: KA 53 ILE cc_start: 0.8922 (mt) cc_final: 0.8472 (mm) REVERT: KA 54 LYS cc_start: 0.8553 (tttt) cc_final: 0.7485 (tttp) REVERT: KB 14 GLU cc_start: 0.8344 (pt0) cc_final: 0.8006 (pt0) REVERT: KC 37 ASP cc_start: 0.8016 (p0) cc_final: 0.7643 (p0) REVERT: KC 50 THR cc_start: 0.8372 (m) cc_final: 0.8170 (p) REVERT: KC 54 LYS cc_start: 0.8254 (tttt) cc_final: 0.7938 (mtpp) REVERT: KD 13 LEU cc_start: 0.9000 (mt) cc_final: 0.8706 (mp) REVERT: KD 38 LYS cc_start: 0.8955 (tttt) cc_final: 0.8625 (tptm) REVERT: KD 40 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8044 (tt0) REVERT: KD 48 GLU cc_start: 0.7288 (pm20) cc_final: 0.7058 (pm20) REVERT: KD 53 ILE cc_start: 0.9084 (mt) cc_final: 0.8780 (mm) REVERT: KD 68 ILE cc_start: 0.8811 (OUTLIER) cc_final: 0.8503 (tt) REVERT: KE 54 LYS cc_start: 0.8558 (tttt) cc_final: 0.8312 (ttpt) REVERT: KE 56 ARG cc_start: 0.8635 (ttm-80) cc_final: 0.8320 (mtp85) REVERT: KE 69 GLU cc_start: 0.7211 (tm-30) cc_final: 0.6897 (tm-30) REVERT: KF 40 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7380 (mt-10) REVERT: KF 54 LYS cc_start: 0.9184 (tttt) cc_final: 0.8906 (tttt) REVERT: KG 34 GLU cc_start: 0.6214 (mp0) cc_final: 0.5778 (mp0) REVERT: KG 40 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7728 (mp0) REVERT: KJ 34 GLU cc_start: 0.7358 (mm-30) cc_final: 0.6978 (mp0) REVERT: KK 19 VAL cc_start: 0.8625 (t) cc_final: 0.8182 (m) REVERT: KK 40 GLU cc_start: 0.8063 (mt-10) cc_final: 0.6967 (mt-10) REVERT: KK 50 THR cc_start: 0.9381 (m) cc_final: 0.8995 (p) REVERT: LA 40 GLU cc_start: 0.7210 (mt-10) cc_final: 0.6974 (mt-10) REVERT: LA 50 THR cc_start: 0.9005 (m) cc_final: 0.8583 (p) REVERT: LA 53 ILE cc_start: 0.8956 (mt) cc_final: 0.8493 (mm) REVERT: LA 54 LYS cc_start: 0.8619 (tttt) cc_final: 0.8141 (tttp) REVERT: LB 60 TYR cc_start: 0.7254 (t80) cc_final: 0.7043 (t80) REVERT: LC 50 THR cc_start: 0.8274 (m) cc_final: 0.8036 (p) REVERT: LC 54 LYS cc_start: 0.8422 (tttt) cc_final: 0.8039 (mtpp) REVERT: LD 13 LEU cc_start: 0.8951 (mt) cc_final: 0.8636 (mp) REVERT: LD 14 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7708 (mm-30) REVERT: LD 50 THR cc_start: 0.9042 (m) cc_final: 0.8282 (p) REVERT: LD 53 ILE cc_start: 0.9183 (mt) cc_final: 0.8821 (mm) REVERT: LD 68 ILE cc_start: 0.8830 (OUTLIER) cc_final: 0.8551 (tt) REVERT: LE 54 LYS cc_start: 0.8519 (tttt) cc_final: 0.8079 (ttpt) REVERT: LE 69 GLU cc_start: 0.7275 (tm-30) cc_final: 0.6992 (tm-30) REVERT: LF 40 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7438 (mt-10) REVERT: LF 54 LYS cc_start: 0.9238 (tttt) cc_final: 0.9013 (tttt) REVERT: LG 13 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8248 (tt) REVERT: LJ 34 GLU cc_start: 0.7452 (mm-30) cc_final: 0.6973 (mp0) REVERT: LJ 38 LYS cc_start: 0.9086 (tptm) cc_final: 0.8826 (tptp) REVERT: MA 50 THR cc_start: 0.9024 (m) cc_final: 0.8606 (p) REVERT: MA 53 ILE cc_start: 0.8895 (mt) cc_final: 0.8450 (mm) REVERT: MA 54 LYS cc_start: 0.8514 (tttt) cc_final: 0.7456 (tttp) REVERT: MC 54 LYS cc_start: 0.8294 (tttt) cc_final: 0.7780 (mtpp) REVERT: MD 50 THR cc_start: 0.9001 (m) cc_final: 0.8267 (p) REVERT: MD 53 ILE cc_start: 0.9126 (mt) cc_final: 0.8671 (mm) REVERT: MD 68 ILE cc_start: 0.8775 (OUTLIER) cc_final: 0.8473 (tt) REVERT: ME 50 THR cc_start: 0.8900 (m) cc_final: 0.8609 (p) REVERT: ME 54 LYS cc_start: 0.8925 (tttt) cc_final: 0.8330 (ttpt) REVERT: MF 13 LEU cc_start: 0.8591 (mt) cc_final: 0.8095 (mp) REVERT: MF 14 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7967 (mm-30) REVERT: MF 40 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7306 (mt-10) REVERT: MG 13 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8353 (tt) REVERT: MG 40 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6939 (mt-10) REVERT: MJ 34 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7057 (mp0) REVERT: MJ 69 GLU cc_start: 0.8489 (mm-30) cc_final: 0.8286 (mm-30) REVERT: MK 19 VAL cc_start: 0.8613 (t) cc_final: 0.8178 (m) REVERT: MK 40 GLU cc_start: 0.8064 (mt-10) cc_final: 0.6948 (mt-10) REVERT: NA 50 THR cc_start: 0.8979 (m) cc_final: 0.8532 (p) REVERT: NA 53 ILE cc_start: 0.9060 (mt) cc_final: 0.8758 (mm) REVERT: NB 15 ASP cc_start: 0.7792 (OUTLIER) cc_final: 0.7576 (m-30) REVERT: NB 60 TYR cc_start: 0.7241 (t80) cc_final: 0.7036 (t80) REVERT: NC 37 ASP cc_start: 0.8063 (p0) cc_final: 0.7667 (p0) REVERT: ND 40 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7565 (tt0) REVERT: ND 50 THR cc_start: 0.9020 (m) cc_final: 0.8262 (p) REVERT: ND 53 ILE cc_start: 0.9071 (mt) cc_final: 0.8643 (mm) REVERT: ND 68 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8590 (tt) REVERT: NE 34 GLU cc_start: 0.8250 (mp0) cc_final: 0.7917 (mp0) REVERT: NE 50 THR cc_start: 0.8810 (m) cc_final: 0.8584 (p) REVERT: NF 69 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7639 (tt0) REVERT: NG 34 GLU cc_start: 0.6237 (mp0) cc_final: 0.5892 (mm-30) REVERT: NG 40 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7651 (mt-10) REVERT: NG 69 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7480 (mp0) REVERT: NH 56 ARG cc_start: 0.8684 (mtp-110) cc_final: 0.8247 (ptp-110) REVERT: NI 65 HIS cc_start: 0.8864 (OUTLIER) cc_final: 0.8538 (m90) REVERT: NJ 34 GLU cc_start: 0.7432 (mm-30) cc_final: 0.6989 (mp0) REVERT: OA 37 ASP cc_start: 0.8388 (p0) cc_final: 0.7781 (p0) REVERT: OA 50 THR cc_start: 0.8953 (m) cc_final: 0.8547 (p) REVERT: OA 53 ILE cc_start: 0.9041 (mt) cc_final: 0.8715 (mm) REVERT: OA 54 LYS cc_start: 0.8650 (tttt) cc_final: 0.8180 (tttp) REVERT: OC 37 ASP cc_start: 0.8023 (p0) cc_final: 0.7596 (p0) REVERT: OC 50 THR cc_start: 0.8342 (m) cc_final: 0.8059 (p) REVERT: OC 54 LYS cc_start: 0.8383 (tttt) cc_final: 0.8047 (mtpp) REVERT: OD 38 LYS cc_start: 0.9004 (tttt) cc_final: 0.8640 (tptm) REVERT: OD 40 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7604 (tt0) REVERT: OD 53 ILE cc_start: 0.9128 (mt) cc_final: 0.8799 (mm) REVERT: OD 68 ILE cc_start: 0.8884 (OUTLIER) cc_final: 0.8584 (tt) REVERT: OF 13 LEU cc_start: 0.8535 (mt) cc_final: 0.8083 (mp) REVERT: OF 14 GLU cc_start: 0.8334 (mm-30) cc_final: 0.7939 (mm-30) REVERT: OI 54 LYS cc_start: 0.8494 (tttt) cc_final: 0.8211 (tttm) REVERT: OI 56 ARG cc_start: 0.8724 (mtp85) cc_final: 0.8235 (ttm110) REVERT: OI 65 HIS cc_start: 0.8854 (OUTLIER) cc_final: 0.8520 (m90) REVERT: OJ 34 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7049 (mp0) REVERT: PA 49 HIS cc_start: 0.7408 (OUTLIER) cc_final: 0.7042 (m90) REVERT: PA 50 THR cc_start: 0.9014 (m) cc_final: 0.8636 (p) REVERT: PB 14 GLU cc_start: 0.8182 (pt0) cc_final: 0.7713 (pt0) REVERT: PB 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8024 (tttp) REVERT: PC 38 LYS cc_start: 0.8710 (tttm) cc_final: 0.8376 (tptm) REVERT: PC 50 THR cc_start: 0.8349 (m) cc_final: 0.8028 (p) REVERT: PC 54 LYS cc_start: 0.8296 (tttt) cc_final: 0.7855 (mtpp) REVERT: PD 50 THR cc_start: 0.9020 (m) cc_final: 0.8306 (p) REVERT: PD 53 ILE cc_start: 0.9045 (mt) cc_final: 0.8578 (mm) REVERT: PD 68 ILE cc_start: 0.8799 (OUTLIER) cc_final: 0.8495 (tt) REVERT: PE 49 HIS cc_start: 0.7708 (m-70) cc_final: 0.7415 (t-170) REVERT: PE 54 LYS cc_start: 0.8640 (tttt) cc_final: 0.8003 (tttm) REVERT: PF 40 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7364 (mt-10) REVERT: PG 69 GLU cc_start: 0.7702 (OUTLIER) cc_final: 0.7422 (mp0) REVERT: PI 50 THR cc_start: 0.8563 (m) cc_final: 0.8281 (p) REVERT: PJ 34 GLU cc_start: 0.7425 (mm-30) cc_final: 0.6969 (mp0) REVERT: QA 50 THR cc_start: 0.8999 (m) cc_final: 0.8606 (p) REVERT: QB 54 LYS cc_start: 0.8546 (tttt) cc_final: 0.8343 (mtpt) REVERT: QD 38 LYS cc_start: 0.8857 (tttt) cc_final: 0.8439 (tptp) REVERT: QD 53 ILE cc_start: 0.9033 (mt) cc_final: 0.8763 (mm) REVERT: QD 68 ILE cc_start: 0.8959 (OUTLIER) cc_final: 0.8655 (tt) REVERT: QE 54 LYS cc_start: 0.8896 (tttt) cc_final: 0.8209 (ttpt) REVERT: QG 13 LEU cc_start: 0.8838 (mt) cc_final: 0.8379 (tt) REVERT: QG 38 LYS cc_start: 0.8959 (tttm) cc_final: 0.8239 (tptm) REVERT: QI 50 THR cc_start: 0.8606 (m) cc_final: 0.8336 (p) REVERT: QJ 34 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7071 (mp0) REVERT: QJ 63 THR cc_start: 0.9322 (p) cc_final: 0.9108 (t) REVERT: RA 49 HIS cc_start: 0.7457 (OUTLIER) cc_final: 0.7198 (m90) REVERT: RA 50 THR cc_start: 0.8991 (m) cc_final: 0.8638 (p) REVERT: RA 54 LYS cc_start: 0.8629 (tttt) cc_final: 0.7620 (tttp) REVERT: RC 50 THR cc_start: 0.8341 (m) cc_final: 0.8065 (p) REVERT: RC 54 LYS cc_start: 0.8341 (tttt) cc_final: 0.7908 (mtpp) REVERT: RD 50 THR cc_start: 0.9044 (m) cc_final: 0.8215 (p) REVERT: RD 53 ILE cc_start: 0.9241 (mt) cc_final: 0.8752 (mm) REVERT: RD 68 ILE cc_start: 0.8916 (OUTLIER) cc_final: 0.8596 (tt) REVERT: RE 34 GLU cc_start: 0.7930 (mp0) cc_final: 0.7639 (mp0) REVERT: RE 54 LYS cc_start: 0.8885 (tttt) cc_final: 0.8102 (ttpt) REVERT: RF 40 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7345 (mt-10) REVERT: RF 54 LYS cc_start: 0.9080 (tttt) cc_final: 0.8763 (tttt) REVERT: RG 13 LEU cc_start: 0.8810 (mt) cc_final: 0.8310 (tt) REVERT: RG 40 GLU cc_start: 0.8478 (tt0) cc_final: 0.8255 (tt0) REVERT: RG 69 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7535 (mp0) REVERT: RH 56 ARG cc_start: 0.8585 (mtp-110) cc_final: 0.8321 (ptp-110) REVERT: RJ 34 GLU cc_start: 0.7375 (mm-30) cc_final: 0.6603 (mp0) REVERT: RJ 50 THR cc_start: 0.8656 (m) cc_final: 0.8408 (p) REVERT: RK 19 VAL cc_start: 0.8721 (t) cc_final: 0.8268 (m) REVERT: RK 40 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7556 (mt-10) REVERT: SA 37 ASP cc_start: 0.8569 (p0) cc_final: 0.8025 (p0) REVERT: SA 40 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6515 (mp0) REVERT: SA 50 THR cc_start: 0.8915 (m) cc_final: 0.8482 (p) REVERT: SB 14 GLU cc_start: 0.8351 (pt0) cc_final: 0.7811 (pt0) REVERT: SC 54 LYS cc_start: 0.8333 (tttt) cc_final: 0.7977 (mtpp) REVERT: SD 10 ILE cc_start: 0.9180 (OUTLIER) cc_final: 0.8933 (mp) REVERT: SD 13 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8846 (mp) REVERT: SD 14 GLU cc_start: 0.8309 (tp30) cc_final: 0.7992 (mm-30) REVERT: SD 38 LYS cc_start: 0.8819 (ttmt) cc_final: 0.8579 (ttmm) REVERT: SD 50 THR cc_start: 0.9024 (m) cc_final: 0.8240 (p) REVERT: SD 53 ILE cc_start: 0.9119 (mt) cc_final: 0.8666 (mm) REVERT: SE 37 ASP cc_start: 0.8551 (p0) cc_final: 0.8241 (p0) REVERT: SE 54 LYS cc_start: 0.8212 (tttt) cc_final: 0.7562 (tttm) REVERT: SF 40 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7524 (mt-10) REVERT: SF 54 LYS cc_start: 0.8638 (tttt) cc_final: 0.8317 (tppt) REVERT: SG 69 GLU cc_start: 0.7705 (OUTLIER) cc_final: 0.7451 (mp0) REVERT: SH 56 ARG cc_start: 0.8770 (ptp-110) cc_final: 0.8489 (ttm110) REVERT: SH 69 GLU cc_start: 0.7433 (tp30) cc_final: 0.7069 (tp30) REVERT: SI 65 HIS cc_start: 0.8903 (OUTLIER) cc_final: 0.8617 (m90) REVERT: SJ 34 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7000 (mp0) REVERT: TA 50 THR cc_start: 0.8948 (m) cc_final: 0.8511 (p) REVERT: TA 53 ILE cc_start: 0.8924 (mt) cc_final: 0.8482 (mm) REVERT: TA 54 LYS cc_start: 0.8559 (tttt) cc_final: 0.8162 (tttp) REVERT: TB 14 GLU cc_start: 0.8117 (pt0) cc_final: 0.7647 (pt0) REVERT: TC 34 GLU cc_start: 0.6624 (mp0) cc_final: 0.6330 (mp0) REVERT: TC 37 ASP cc_start: 0.7872 (p0) cc_final: 0.7466 (p0) REVERT: TC 50 THR cc_start: 0.8357 (m) cc_final: 0.8084 (p) REVERT: TD 13 LEU cc_start: 0.8899 (mt) cc_final: 0.8622 (mp) REVERT: TD 14 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7866 (mm-30) REVERT: TD 38 LYS cc_start: 0.8747 (tttt) cc_final: 0.8328 (tptp) REVERT: TD 50 THR cc_start: 0.9040 (m) cc_final: 0.8276 (p) REVERT: TD 53 ILE cc_start: 0.9205 (mt) cc_final: 0.8773 (mm) REVERT: TD 68 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8517 (tt) REVERT: TE 34 GLU cc_start: 0.8125 (mp0) cc_final: 0.7868 (mp0) REVERT: TE 69 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6933 (tm-30) REVERT: TF 40 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7588 (mt-10) REVERT: TG 13 LEU cc_start: 0.8734 (mt) cc_final: 0.8229 (tt) REVERT: TG 34 GLU cc_start: 0.6264 (OUTLIER) cc_final: 0.5889 (mm-30) REVERT: TI 8 VAL cc_start: 0.9624 (OUTLIER) cc_final: 0.9410 (p) REVERT: TJ 34 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6947 (mp0) REVERT: TJ 40 GLU cc_start: 0.7901 (mp0) cc_final: 0.7571 (mp0) REVERT: UA 50 THR cc_start: 0.8979 (m) cc_final: 0.8565 (p) REVERT: UC 14 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8338 (mm-30) REVERT: UC 54 LYS cc_start: 0.8334 (tttt) cc_final: 0.7917 (mtpp) REVERT: UD 48 GLU cc_start: 0.7296 (pm20) cc_final: 0.6987 (pm20) REVERT: UD 50 THR cc_start: 0.9070 (m) cc_final: 0.8301 (p) REVERT: UD 53 ILE cc_start: 0.9245 (mt) cc_final: 0.8775 (mm) REVERT: UD 68 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8550 (tt) REVERT: UG 13 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8227 (tt) REVERT: UG 40 GLU cc_start: 0.8226 (tt0) cc_final: 0.7955 (tt0) REVERT: UH 56 ARG cc_start: 0.8548 (mtp-110) cc_final: 0.8326 (ptp-110) REVERT: UI 65 HIS cc_start: 0.8854 (OUTLIER) cc_final: 0.8509 (m90) REVERT: UJ 34 GLU cc_start: 0.7264 (mm-30) cc_final: 0.6960 (mp0) REVERT: VA 50 THR cc_start: 0.8979 (m) cc_final: 0.8601 (p) REVERT: VA 53 ILE cc_start: 0.9027 (mt) cc_final: 0.8681 (mm) REVERT: VA 54 LYS cc_start: 0.8590 (tttt) cc_final: 0.8121 (tttp) REVERT: VB 60 TYR cc_start: 0.7278 (t80) cc_final: 0.7046 (t80) REVERT: VC 54 LYS cc_start: 0.8325 (tttt) cc_final: 0.7873 (mtpp) REVERT: VD 40 GLU cc_start: 0.8502 (mt-10) cc_final: 0.7953 (tt0) REVERT: VD 50 THR cc_start: 0.9045 (m) cc_final: 0.8204 (p) REVERT: VD 53 ILE cc_start: 0.9221 (mt) cc_final: 0.8722 (mm) REVERT: VD 68 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8559 (tt) REVERT: VE 69 GLU cc_start: 0.7244 (tm-30) cc_final: 0.6932 (tm-30) REVERT: VF 14 GLU cc_start: 0.8371 (mm-30) cc_final: 0.8144 (mm-30) REVERT: VF 40 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7596 (mt-10) REVERT: VH 54 LYS cc_start: 0.9139 (OUTLIER) cc_final: 0.8781 (ttpt) REVERT: VJ 34 GLU cc_start: 0.7386 (mm-30) cc_final: 0.6633 (mp0) REVERT: VJ 50 THR cc_start: 0.8842 (m) cc_final: 0.8560 (p) REVERT: WA 49 HIS cc_start: 0.7702 (OUTLIER) cc_final: 0.7443 (m90) REVERT: WA 50 THR cc_start: 0.8950 (m) cc_final: 0.8481 (p) REVERT: WA 53 ILE cc_start: 0.9046 (mt) cc_final: 0.8676 (mm) REVERT: WB 54 LYS cc_start: 0.8700 (tttt) cc_final: 0.8047 (tttp) REVERT: WD 38 LYS cc_start: 0.8878 (tttm) cc_final: 0.8611 (tptp) REVERT: WD 50 THR cc_start: 0.9034 (m) cc_final: 0.8215 (p) REVERT: WD 53 ILE cc_start: 0.9183 (mt) cc_final: 0.8708 (mm) REVERT: WD 68 ILE cc_start: 0.8783 (OUTLIER) cc_final: 0.8503 (tt) REVERT: WE 54 LYS cc_start: 0.8473 (tttt) cc_final: 0.8174 (ttpt) REVERT: WF 14 GLU cc_start: 0.8377 (mm-30) cc_final: 0.7931 (mm-30) REVERT: WF 69 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7664 (tt0) REVERT: WH 56 ARG cc_start: 0.8529 (mtp-110) cc_final: 0.8114 (ptp-110) REVERT: WJ 34 GLU cc_start: 0.6583 (mp0) cc_final: 0.6365 (mp0) REVERT: WJ 50 THR cc_start: 0.8777 (m) cc_final: 0.8520 (p) REVERT: WK 56 ARG cc_start: 0.8840 (ptp-110) cc_final: 0.8631 (ptp-110) REVERT: XA 37 ASP cc_start: 0.8563 (p0) cc_final: 0.8131 (p0) REVERT: XA 40 GLU cc_start: 0.6910 (mt-10) cc_final: 0.6404 (mp0) REVERT: XA 49 HIS cc_start: 0.7449 (OUTLIER) cc_final: 0.7081 (m90) REVERT: XA 50 THR cc_start: 0.8893 (m) cc_final: 0.8466 (p) REVERT: XC 14 GLU cc_start: 0.8502 (mm-30) cc_final: 0.8298 (mm-30) REVERT: XC 38 LYS cc_start: 0.8434 (tptp) cc_final: 0.8191 (tptm) REVERT: XD 13 LEU cc_start: 0.9011 (mt) cc_final: 0.8733 (mp) REVERT: XD 38 LYS cc_start: 0.8822 (tttm) cc_final: 0.8584 (tptm) REVERT: XD 53 ILE cc_start: 0.9150 (mt) cc_final: 0.8779 (mm) REVERT: XD 68 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8476 (tt) REVERT: XE 42 LEU cc_start: 0.9433 (tp) cc_final: 0.9174 (tt) REVERT: XE 54 LYS cc_start: 0.8842 (tttt) cc_final: 0.8259 (ttpt) REVERT: XF 13 LEU cc_start: 0.8659 (mt) cc_final: 0.8451 (mp) REVERT: XF 54 LYS cc_start: 0.9188 (tttt) cc_final: 0.8944 (tttt) REVERT: XG 13 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8166 (tt) REVERT: XI 14 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.8169 (tp30) REVERT: XI 50 THR cc_start: 0.8057 (p) cc_final: 0.7839 (p) REVERT: XI 65 HIS cc_start: 0.8889 (OUTLIER) cc_final: 0.8536 (m90) REVERT: XJ 34 GLU cc_start: 0.7444 (mm-30) cc_final: 0.7017 (mp0) outliers start: 1229 outliers final: 1006 residues processed: 4108 average time/residue: 0.8498 time to fit residues: 6201.3774 Evaluate side-chains 4418 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1080 poor density : 3338 time to evaluate : 9.612 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 63 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 47 THR Chi-restraints excluded: chain AD residue 49 HIS Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 8 VAL Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 63 THR Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 63 THR Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AG residue 69 GLU Chi-restraints excluded: chain AH residue 8 VAL Chi-restraints excluded: chain AH residue 14 GLU Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AI residue 65 HIS Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 47 THR Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 41 VAL Chi-restraints excluded: chain BD residue 47 THR Chi-restraints excluded: chain BD residue 49 HIS Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 68 ILE Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 14 GLU Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 65 HIS Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 61 ILE Chi-restraints excluded: chain BH residue 8 VAL Chi-restraints excluded: chain BH residue 14 GLU Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BI residue 65 HIS Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 47 THR Chi-restraints excluded: chain CA residue 49 HIS Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 18 ASN Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CD residue 68 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 8 VAL Chi-restraints excluded: chain CF residue 15 ASP Chi-restraints excluded: chain CF residue 18 ASN Chi-restraints excluded: chain CF residue 37 ASP Chi-restraints excluded: chain CF residue 47 THR Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 17 VAL Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CG residue 61 ILE Chi-restraints excluded: chain CG residue 67 VAL Chi-restraints excluded: chain CH residue 14 GLU Chi-restraints excluded: chain CH residue 41 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CH residue 50 THR Chi-restraints excluded: chain CH residue 71 GLU Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 13 LEU Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CI residue 65 HIS Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 47 THR Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 41 VAL Chi-restraints excluded: chain DD residue 47 THR Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DE residue 63 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 18 ASN Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 54 LYS Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 13 LEU Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DG residue 61 ILE Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 14 GLU Chi-restraints excluded: chain DH residue 47 THR Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 61 ILE Chi-restraints excluded: chain DI residue 10 ILE Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 47 THR Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 71 GLU Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 63 THR Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 47 THR Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 47 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 13 LEU Chi-restraints excluded: chain EG residue 17 VAL Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 10 ILE Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 37 ASP Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain EK residue 47 THR Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FC residue 67 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 47 THR Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 8 VAL Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 63 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 18 ASN Chi-restraints excluded: chain FF residue 47 THR Chi-restraints excluded: chain FF residue 49 HIS Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 38 LYS Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 61 ILE Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 14 GLU Chi-restraints excluded: chain FH residue 41 VAL Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 50 THR Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 10 ILE Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 37 ASP Chi-restraints excluded: chain FK residue 47 THR Chi-restraints excluded: chain FK residue 48 GLU Chi-restraints excluded: chain FK residue 49 HIS Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 63 THR Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 8 VAL Chi-restraints excluded: chain GE residue 14 GLU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 63 THR Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 63 THR Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 38 LYS Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GH residue 17 VAL Chi-restraints excluded: chain GH residue 41 VAL Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 42 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 61 ILE Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GI residue 65 HIS Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 40 GLU Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 54 LYS Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 15 ASP Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 63 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 47 THR Chi-restraints excluded: chain HD residue 68 ILE Chi-restraints excluded: chain HE residue 8 VAL Chi-restraints excluded: chain HE residue 13 LEU Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HE residue 68 ILE Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 47 THR Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HG residue 9 VAL Chi-restraints excluded: chain HG residue 17 VAL Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HH residue 14 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HH residue 50 THR Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HI residue 65 HIS Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 47 THR Chi-restraints excluded: chain HK residue 49 HIS Chi-restraints excluded: chain HK residue 54 LYS Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 47 THR Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 14 GLU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 47 THR Chi-restraints excluded: chain IF residue 49 HIS Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 61 ILE Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 47 THR Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain II residue 65 HIS Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 63 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 47 THR Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 14 GLU Chi-restraints excluded: chain JE residue 36 LEU Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 56 ARG Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JE residue 68 ILE Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 37 ASP Chi-restraints excluded: chain JF residue 47 THR Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 63 THR Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JG residue 17 VAL Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 61 ILE Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JI residue 65 HIS Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain JK residue 48 GLU Chi-restraints excluded: chain JK residue 49 HIS Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 47 THR Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 47 THR Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 63 THR Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 17 VAL Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KH residue 14 GLU Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 50 THR Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 10 ILE Chi-restraints excluded: chain KI residue 13 LEU Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 63 THR Chi-restraints excluded: chain LC residue 67 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 37 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 14 GLU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 63 THR Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 68 ILE Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 17 VAL Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 14 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 10 ILE Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 47 THR Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 8 VAL Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 61 ILE Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 47 THR Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 15 ASP Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MC residue 67 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 68 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 14 GLU Chi-restraints excluded: chain ME residue 36 LEU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 17 VAL Chi-restraints excluded: chain MG residue 38 LYS Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MG residue 61 ILE Chi-restraints excluded: chain MG residue 69 GLU Chi-restraints excluded: chain MH residue 8 VAL Chi-restraints excluded: chain MH residue 14 GLU Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 50 THR Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 10 ILE Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 61 ILE Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain MK residue 47 THR Chi-restraints excluded: chain MK residue 49 HIS Chi-restraints excluded: chain NB residue 15 ASP Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 38 LYS Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 40 GLU Chi-restraints excluded: chain ND residue 47 THR Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 17 VAL Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 14 GLU Chi-restraints excluded: chain NH residue 17 VAL Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 54 LYS Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 47 THR Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OA residue 68 ILE Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 15 ASP Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 47 THR Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 68 ILE Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 14 GLU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 68 ILE Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 63 THR Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OH residue 14 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 38 LYS Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 37 ASP Chi-restraints excluded: chain OK residue 47 THR Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PC residue 67 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 41 VAL Chi-restraints excluded: chain PD residue 68 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 47 THR Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 63 THR Chi-restraints excluded: chain PF residue 67 VAL Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 17 VAL Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 61 ILE Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 14 GLU Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 50 THR Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 47 THR Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain PK residue 49 HIS Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 47 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 47 THR Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 63 THR Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QC residue 70 SER Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 47 THR Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 45 GLN Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 63 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 17 VAL Chi-restraints excluded: chain QG residue 41 VAL Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QG residue 69 GLU Chi-restraints excluded: chain QH residue 14 GLU Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 37 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RA residue 49 HIS Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 47 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 14 GLU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 63 THR Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 17 VAL Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 8 VAL Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RH residue 50 THR Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 47 THR Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 37 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 47 THR Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 10 ILE Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 68 ILE Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 47 THR Chi-restraints excluded: chain SF residue 63 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 17 VAL Chi-restraints excluded: chain SG residue 38 LYS Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 41 VAL Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 10 ILE Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 48 GLU Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SI residue 65 HIS Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 61 ILE Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 47 THR Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 47 THR Chi-restraints excluded: chain TC residue 63 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 47 THR Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 14 GLU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 18 ASN Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TG residue 41 VAL Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 8 VAL Chi-restraints excluded: chain TH residue 9 VAL Chi-restraints excluded: chain TH residue 14 GLU Chi-restraints excluded: chain TH residue 41 VAL Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 10 ILE Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 67 VAL Chi-restraints excluded: chain TJ residue 8 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 37 ASP Chi-restraints excluded: chain TK residue 47 THR Chi-restraints excluded: chain UB residue 15 ASP Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UB residue 71 GLU Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 68 ILE Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 14 GLU Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 47 THR Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UG residue 13 LEU Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UG residue 61 ILE Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 17 VAL Chi-restraints excluded: chain UH residue 47 THR Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UI residue 63 THR Chi-restraints excluded: chain UI residue 65 HIS Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 47 THR Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 47 THR Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 63 THR Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 41 VAL Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 36 LEU Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 47 THR Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 67 VAL Chi-restraints excluded: chain VF residue 68 ILE Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VH residue 8 VAL Chi-restraints excluded: chain VH residue 14 GLU Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VH residue 54 LYS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VI residue 67 VAL Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 61 ILE Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WA residue 49 HIS Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 63 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 47 THR Chi-restraints excluded: chain WD residue 49 HIS Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 14 GLU Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 63 THR Chi-restraints excluded: chain WE residue 68 ILE Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 47 THR Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WG residue 17 VAL Chi-restraints excluded: chain WG residue 41 VAL Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 14 GLU Chi-restraints excluded: chain WH residue 17 VAL Chi-restraints excluded: chain WH residue 47 THR Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WI residue 63 THR Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 61 ILE Chi-restraints excluded: chain WJ residue 63 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 47 THR Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XA residue 61 ILE Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 47 THR Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 8 VAL Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 63 THR Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 63 THR Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 13 LEU Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XG residue 61 ILE Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 14 GLU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 41 VAL Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 50 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 65 HIS Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Chi-restraints excluded: chain XK residue 49 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 0.0570 chunk 1218 optimal weight: 7.9990 chunk 1112 optimal weight: 0.9990 chunk 1185 optimal weight: 6.9990 chunk 713 optimal weight: 10.0000 chunk 516 optimal weight: 10.0000 chunk 930 optimal weight: 10.0000 chunk 363 optimal weight: 1.9990 chunk 1071 optimal weight: 10.0000 chunk 1121 optimal weight: 10.0000 chunk 1181 optimal weight: 9.9990 overall best weight: 3.6106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AI 62 GLN BC 49 HIS BG 49 HIS BJ 62 GLN CG 49 HIS CI 62 GLN EC 49 HIS GA 62 GLN GB 49 HIS GC 49 HIS GI 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN IJ 62 GLN JF 18 ASN JG 49 HIS JI 62 GLN KG 49 HIS KI 62 GLN LC 49 HIS LG 62 GLN LI 62 GLN MC 49 HIS NI 62 GLN OI 62 GLN PG 49 HIS QG 49 HIS QG 62 GLN QI 62 GLN RJ 49 HIS RJ 62 GLN SG 49 HIS SI 62 GLN TC 49 HIS TG 62 GLN VJ 62 GLN WA 62 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.5614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 110880 Z= 0.280 Angle : 0.575 7.599 148896 Z= 0.309 Chirality : 0.051 0.167 18216 Planarity : 0.002 0.040 18744 Dihedral : 4.379 20.547 14520 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 10.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.07 % Favored : 98.93 % Rotamer: Outliers : 8.93 % Allowed : 28.52 % Favored : 62.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.27 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.49 (0.05), residues: 9768 loop : -1.43 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISIG 49 PHE 0.025 0.002 PHENE 7 TYR 0.025 0.004 TYRMK 60 ARG 0.010 0.000 ARGCK 56 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4472 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1084 poor density : 3388 time to evaluate : 9.713 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: AA 50 THR cc_start: 0.9028 (m) cc_final: 0.8640 (p) REVERT: AB 14 GLU cc_start: 0.7220 (pt0) cc_final: 0.6995 (pm20) REVERT: AB 15 ASP cc_start: 0.7765 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: AC 50 THR cc_start: 0.8372 (m) cc_final: 0.8062 (p) REVERT: AD 50 THR cc_start: 0.8997 (m) cc_final: 0.8236 (p) REVERT: AD 53 ILE cc_start: 0.9107 (mt) cc_final: 0.8769 (mm) REVERT: AD 68 ILE cc_start: 0.8954 (OUTLIER) cc_final: 0.8670 (tt) REVERT: AE 34 GLU cc_start: 0.8264 (mp0) cc_final: 0.7866 (mp0) REVERT: AE 54 LYS cc_start: 0.8900 (tttt) cc_final: 0.8319 (ttpt) REVERT: AF 14 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7924 (mm-30) REVERT: AG 34 GLU cc_start: 0.6271 (mp0) cc_final: 0.5883 (mm-30) REVERT: AH 69 GLU cc_start: 0.7293 (tp30) cc_final: 0.6823 (tp30) REVERT: AI 50 THR cc_start: 0.8690 (m) cc_final: 0.8415 (p) REVERT: AJ 34 GLU cc_start: 0.7400 (mm-30) cc_final: 0.7014 (mp0) REVERT: AK 19 VAL cc_start: 0.8646 (t) cc_final: 0.8395 (m) REVERT: BA 50 THR cc_start: 0.8985 (m) cc_final: 0.8573 (p) REVERT: BA 54 LYS cc_start: 0.8554 (tttt) cc_final: 0.7546 (tttp) REVERT: BB 15 ASP cc_start: 0.7723 (OUTLIER) cc_final: 0.7492 (m-30) REVERT: BB 60 TYR cc_start: 0.7198 (t80) cc_final: 0.6883 (t80) REVERT: BC 38 LYS cc_start: 0.8280 (tptp) cc_final: 0.8037 (tptm) REVERT: BC 50 THR cc_start: 0.8349 (m) cc_final: 0.8029 (p) REVERT: BD 38 LYS cc_start: 0.8988 (tttt) cc_final: 0.8664 (tptm) REVERT: BD 53 ILE cc_start: 0.9112 (mt) cc_final: 0.8849 (mm) REVERT: BD 68 ILE cc_start: 0.8930 (OUTLIER) cc_final: 0.8615 (tt) REVERT: BE 50 THR cc_start: 0.8945 (m) cc_final: 0.8614 (p) REVERT: BE 54 LYS cc_start: 0.7880 (tttt) cc_final: 0.7343 (tttm) REVERT: BF 54 LYS cc_start: 0.9020 (tttt) cc_final: 0.8730 (tttt) REVERT: BG 13 LEU cc_start: 0.8675 (mt) cc_final: 0.8210 (tt) REVERT: BH 15 ASP cc_start: 0.7872 (p0) cc_final: 0.7577 (p0) REVERT: BI 56 ARG cc_start: 0.8495 (mtp85) cc_final: 0.8287 (ttm110) REVERT: BJ 34 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6988 (mp0) REVERT: BK 19 VAL cc_start: 0.8619 (t) cc_final: 0.8392 (m) REVERT: BK 40 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7149 (mt-10) REVERT: CA 49 HIS cc_start: 0.7397 (OUTLIER) cc_final: 0.6981 (m90) REVERT: CA 50 THR cc_start: 0.8714 (m) cc_final: 0.7926 (p) REVERT: CB 14 GLU cc_start: 0.8338 (pt0) cc_final: 0.7995 (pt0) REVERT: CC 50 THR cc_start: 0.8384 (m) cc_final: 0.8080 (p) REVERT: CD 38 LYS cc_start: 0.8998 (tttt) cc_final: 0.8663 (tptm) REVERT: CD 40 GLU cc_start: 0.8370 (mt-10) cc_final: 0.7852 (tt0) REVERT: CD 50 THR cc_start: 0.8926 (m) cc_final: 0.8181 (p) REVERT: CD 53 ILE cc_start: 0.9056 (mt) cc_final: 0.8669 (mm) REVERT: CD 68 ILE cc_start: 0.8771 (OUTLIER) cc_final: 0.8471 (tt) REVERT: CE 56 ARG cc_start: 0.8356 (mtt90) cc_final: 0.8088 (ttm-80) REVERT: CF 38 LYS cc_start: 0.8841 (tptt) cc_final: 0.8570 (tptt) REVERT: CG 13 LEU cc_start: 0.8836 (mt) cc_final: 0.8468 (tt) REVERT: CG 38 LYS cc_start: 0.8558 (OUTLIER) cc_final: 0.8019 (tptm) REVERT: CH 40 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7877 (mt-10) REVERT: CI 50 THR cc_start: 0.8618 (m) cc_final: 0.8355 (p) REVERT: CI 65 HIS cc_start: 0.8860 (OUTLIER) cc_final: 0.8534 (m90) REVERT: CJ 34 GLU cc_start: 0.7333 (mm-30) cc_final: 0.6913 (mp0) REVERT: CJ 63 THR cc_start: 0.9398 (OUTLIER) cc_final: 0.9173 (t) REVERT: DA 50 THR cc_start: 0.8871 (m) cc_final: 0.8416 (p) REVERT: DB 60 TYR cc_start: 0.7179 (t80) cc_final: 0.6939 (t80) REVERT: DC 38 LYS cc_start: 0.8562 (tppt) cc_final: 0.8354 (tptp) REVERT: DC 54 LYS cc_start: 0.8335 (tttt) cc_final: 0.7961 (mtpp) REVERT: DC 60 TYR cc_start: 0.7926 (t80) cc_final: 0.7669 (t80) REVERT: DD 38 LYS cc_start: 0.8883 (tttt) cc_final: 0.8583 (ttmm) REVERT: DD 48 GLU cc_start: 0.7712 (pm20) cc_final: 0.7492 (pm20) REVERT: DD 50 THR cc_start: 0.9039 (m) cc_final: 0.8266 (p) REVERT: DD 53 ILE cc_start: 0.9178 (mt) cc_final: 0.8777 (mm) REVERT: DD 68 ILE cc_start: 0.8851 (OUTLIER) cc_final: 0.8517 (tt) REVERT: DE 54 LYS cc_start: 0.7958 (tttt) cc_final: 0.7377 (tttm) REVERT: DF 40 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7528 (mt-10) REVERT: DF 54 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8527 (tttt) REVERT: DG 13 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8304 (tt) REVERT: DG 38 LYS cc_start: 0.8389 (tttp) cc_final: 0.7804 (tptm) REVERT: DI 54 LYS cc_start: 0.8612 (tttt) cc_final: 0.8194 (tttm) REVERT: DJ 34 GLU cc_start: 0.7380 (mm-30) cc_final: 0.6936 (mp0) REVERT: DJ 50 THR cc_start: 0.8566 (m) cc_final: 0.8304 (p) REVERT: EA 49 HIS cc_start: 0.7435 (OUTLIER) cc_final: 0.7034 (m90) REVERT: EA 50 THR cc_start: 0.8982 (m) cc_final: 0.8590 (p) REVERT: EA 54 LYS cc_start: 0.8528 (tttt) cc_final: 0.8132 (tttp) REVERT: EB 60 TYR cc_start: 0.7125 (t80) cc_final: 0.6887 (t80) REVERT: EC 37 ASP cc_start: 0.7933 (p0) cc_final: 0.7476 (p0) REVERT: EC 50 THR cc_start: 0.8288 (m) cc_final: 0.8061 (p) REVERT: ED 38 LYS cc_start: 0.8856 (tttt) cc_final: 0.8444 (tptp) REVERT: ED 50 THR cc_start: 0.9038 (m) cc_final: 0.8335 (p) REVERT: ED 53 ILE cc_start: 0.9089 (mt) cc_final: 0.8679 (mm) REVERT: ED 68 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8515 (tt) REVERT: EE 54 LYS cc_start: 0.8887 (tttt) cc_final: 0.8285 (ttpt) REVERT: EF 13 LEU cc_start: 0.8426 (mt) cc_final: 0.8038 (mp) REVERT: EF 14 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7938 (mm-30) REVERT: EG 13 LEU cc_start: 0.8669 (mt) cc_final: 0.8167 (tt) REVERT: EJ 34 GLU cc_start: 0.7450 (mm-30) cc_final: 0.6986 (mp0) REVERT: EJ 50 THR cc_start: 0.8737 (m) cc_final: 0.8499 (p) REVERT: FA 50 THR cc_start: 0.8958 (m) cc_final: 0.8573 (p) REVERT: FA 53 ILE cc_start: 0.9000 (mt) cc_final: 0.8746 (mm) REVERT: FB 15 ASP cc_start: 0.7821 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: FC 14 GLU cc_start: 0.8459 (mm-30) cc_final: 0.8239 (mm-30) REVERT: FC 34 GLU cc_start: 0.6568 (mp0) cc_final: 0.6337 (mp0) REVERT: FC 50 THR cc_start: 0.8219 (m) cc_final: 0.7935 (p) REVERT: FC 60 TYR cc_start: 0.7776 (t80) cc_final: 0.7503 (t80) REVERT: FD 50 THR cc_start: 0.8918 (m) cc_final: 0.8180 (p) REVERT: FD 53 ILE cc_start: 0.9046 (mt) cc_final: 0.8635 (mm) REVERT: FD 68 ILE cc_start: 0.8792 (OUTLIER) cc_final: 0.8460 (tt) REVERT: FE 50 THR cc_start: 0.8782 (m) cc_final: 0.8524 (p) REVERT: FE 54 LYS cc_start: 0.8928 (tttt) cc_final: 0.8254 (ttpt) REVERT: FF 13 LEU cc_start: 0.8541 (mt) cc_final: 0.8220 (mt) REVERT: FF 14 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7920 (mm-30) REVERT: FF 54 LYS cc_start: 0.8892 (tttt) cc_final: 0.8253 (tttp) REVERT: FG 13 LEU cc_start: 0.8845 (mt) cc_final: 0.8476 (tt) REVERT: FG 69 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7472 (mp0) REVERT: FH 69 GLU cc_start: 0.7001 (tp30) cc_final: 0.6703 (tp30) REVERT: FJ 34 GLU cc_start: 0.7408 (mm-30) cc_final: 0.7001 (mp0) REVERT: FK 40 GLU cc_start: 0.8367 (mt-10) cc_final: 0.7998 (mt-10) REVERT: GA 50 THR cc_start: 0.8765 (m) cc_final: 0.8309 (p) REVERT: GC 50 THR cc_start: 0.8318 (m) cc_final: 0.8090 (p) REVERT: GC 60 TYR cc_start: 0.7938 (t80) cc_final: 0.7488 (t80) REVERT: GD 13 LEU cc_start: 0.8871 (mt) cc_final: 0.8416 (mp) REVERT: GD 14 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7935 (mm-30) REVERT: GD 38 LYS cc_start: 0.8727 (tttt) cc_final: 0.8276 (tptp) REVERT: GD 50 THR cc_start: 0.9047 (m) cc_final: 0.8331 (p) REVERT: GD 53 ILE cc_start: 0.9064 (mt) cc_final: 0.8628 (mm) REVERT: GD 68 ILE cc_start: 0.8757 (OUTLIER) cc_final: 0.8404 (tt) REVERT: GE 50 THR cc_start: 0.8818 (m) cc_final: 0.8590 (p) REVERT: GE 54 LYS cc_start: 0.8573 (tttt) cc_final: 0.8103 (mtpp) REVERT: GF 13 LEU cc_start: 0.8568 (mt) cc_final: 0.8187 (mp) REVERT: GF 14 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8223 (mm-30) REVERT: GF 40 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7458 (mt-10) REVERT: GF 54 LYS cc_start: 0.8995 (tttt) cc_final: 0.8674 (tttt) REVERT: GG 13 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8352 (tt) REVERT: GH 56 ARG cc_start: 0.8582 (mtp-110) cc_final: 0.8175 (ptp-110) REVERT: GJ 34 GLU cc_start: 0.7214 (mm-30) cc_final: 0.6586 (mp0) REVERT: GK 50 THR cc_start: 0.9049 (m) cc_final: 0.8797 (p) REVERT: GK 54 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8063 (tttm) REVERT: HA 50 THR cc_start: 0.9015 (m) cc_final: 0.8653 (p) REVERT: HB 14 GLU cc_start: 0.7442 (pt0) cc_final: 0.7203 (pm20) REVERT: HC 14 GLU cc_start: 0.8249 (tp30) cc_final: 0.8008 (tp30) REVERT: HC 50 THR cc_start: 0.8349 (m) cc_final: 0.8068 (p) REVERT: HD 50 THR cc_start: 0.8988 (m) cc_final: 0.8215 (p) REVERT: HD 53 ILE cc_start: 0.9092 (mt) cc_final: 0.8741 (mm) REVERT: HD 68 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8546 (tt) REVERT: HE 54 LYS cc_start: 0.8925 (tttt) cc_final: 0.8189 (ttpt) REVERT: HE 56 ARG cc_start: 0.8553 (mtt-85) cc_final: 0.8331 (mtt-85) REVERT: HG 13 LEU cc_start: 0.8758 (mt) cc_final: 0.8265 (tt) REVERT: HG 34 GLU cc_start: 0.6299 (OUTLIER) cc_final: 0.5793 (mp0) REVERT: HG 40 GLU cc_start: 0.7599 (mt-10) cc_final: 0.6860 (mt-10) REVERT: HH 40 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7630 (tt0) REVERT: HI 56 ARG cc_start: 0.8471 (mtp85) cc_final: 0.8102 (ttm110) REVERT: HI 69 GLU cc_start: 0.6752 (mm-30) cc_final: 0.6164 (mm-30) REVERT: HJ 34 GLU cc_start: 0.7446 (mm-30) cc_final: 0.6992 (mp0) REVERT: HJ 38 LYS cc_start: 0.8970 (tptm) cc_final: 0.8557 (tptp) REVERT: HK 54 LYS cc_start: 0.8619 (OUTLIER) cc_final: 0.8087 (tttm) REVERT: IA 50 THR cc_start: 0.8838 (m) cc_final: 0.8494 (p) REVERT: IB 14 GLU cc_start: 0.8292 (pt0) cc_final: 0.7994 (pt0) REVERT: IB 54 LYS cc_start: 0.8838 (tttt) cc_final: 0.8099 (tttp) REVERT: IC 14 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8183 (mm-30) REVERT: IC 50 THR cc_start: 0.8389 (m) cc_final: 0.8077 (p) REVERT: ID 38 LYS cc_start: 0.8982 (tptm) cc_final: 0.8640 (tptm) REVERT: ID 40 GLU cc_start: 0.8514 (tt0) cc_final: 0.7840 (tt0) REVERT: ID 50 THR cc_start: 0.9009 (m) cc_final: 0.8204 (p) REVERT: ID 53 ILE cc_start: 0.9089 (mt) cc_final: 0.8574 (mm) REVERT: ID 68 ILE cc_start: 0.8912 (OUTLIER) cc_final: 0.8589 (tt) REVERT: IF 40 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7347 (mt-10) REVERT: IF 54 LYS cc_start: 0.9020 (tttt) cc_final: 0.8797 (tttt) REVERT: IG 13 LEU cc_start: 0.8849 (mt) cc_final: 0.8354 (tt) REVERT: IG 40 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7430 (mt-10) REVERT: IG 69 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7507 (mp0) REVERT: II 54 LYS cc_start: 0.8723 (tttt) cc_final: 0.8510 (tttm) REVERT: II 65 HIS cc_start: 0.8830 (OUTLIER) cc_final: 0.8446 (m90) REVERT: IJ 34 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7062 (mp0) REVERT: JA 50 THR cc_start: 0.8967 (m) cc_final: 0.8615 (p) REVERT: JB 15 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: JC 50 THR cc_start: 0.8431 (m) cc_final: 0.8133 (p) REVERT: JD 38 LYS cc_start: 0.8767 (ttmt) cc_final: 0.8527 (ttmm) REVERT: JD 50 THR cc_start: 0.8980 (m) cc_final: 0.8228 (p) REVERT: JD 53 ILE cc_start: 0.9053 (mt) cc_final: 0.8616 (mm) REVERT: JD 68 ILE cc_start: 0.8729 (OUTLIER) cc_final: 0.8414 (tt) REVERT: JE 50 THR cc_start: 0.8857 (m) cc_final: 0.8606 (p) REVERT: JE 54 LYS cc_start: 0.8336 (tttt) cc_final: 0.7818 (mtpp) REVERT: JF 13 LEU cc_start: 0.8638 (mt) cc_final: 0.8384 (mp) REVERT: JF 40 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7506 (mt-10) REVERT: JF 54 LYS cc_start: 0.8952 (tttt) cc_final: 0.8612 (tttt) REVERT: JG 34 GLU cc_start: 0.6311 (OUTLIER) cc_final: 0.5779 (mp0) REVERT: JI 56 ARG cc_start: 0.8364 (mtp85) cc_final: 0.8055 (ttm110) REVERT: JJ 34 GLU cc_start: 0.7467 (mm-30) cc_final: 0.7046 (mp0) REVERT: JJ 63 THR cc_start: 0.9414 (OUTLIER) cc_final: 0.9170 (t) REVERT: KA 50 THR cc_start: 0.8994 (m) cc_final: 0.8647 (p) REVERT: KA 53 ILE cc_start: 0.8948 (mt) cc_final: 0.8488 (mm) REVERT: KA 54 LYS cc_start: 0.8550 (tttt) cc_final: 0.8031 (tttp) REVERT: KB 14 GLU cc_start: 0.8293 (pt0) cc_final: 0.7948 (pt0) REVERT: KC 37 ASP cc_start: 0.7995 (p0) cc_final: 0.7638 (p0) REVERT: KC 50 THR cc_start: 0.8398 (m) cc_final: 0.8188 (p) REVERT: KD 13 LEU cc_start: 0.9007 (mt) cc_final: 0.8729 (mp) REVERT: KD 38 LYS cc_start: 0.8924 (tttt) cc_final: 0.8609 (tptm) REVERT: KD 40 GLU cc_start: 0.8353 (mt-10) cc_final: 0.8066 (mt-10) REVERT: KD 53 ILE cc_start: 0.9067 (mt) cc_final: 0.8618 (mm) REVERT: KD 68 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8470 (tt) REVERT: KE 54 LYS cc_start: 0.8407 (tttt) cc_final: 0.8062 (ttpt) REVERT: KE 56 ARG cc_start: 0.8615 (ttm-80) cc_final: 0.8256 (mtp85) REVERT: KF 40 GLU cc_start: 0.7671 (mt-10) cc_final: 0.7374 (mt-10) REVERT: KF 54 LYS cc_start: 0.8771 (tttt) cc_final: 0.8428 (tttt) REVERT: KG 34 GLU cc_start: 0.6146 (mp0) cc_final: 0.5833 (mp0) REVERT: KG 40 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7611 (mp0) REVERT: KJ 34 GLU cc_start: 0.7298 (mm-30) cc_final: 0.6926 (mp0) REVERT: KK 19 VAL cc_start: 0.8543 (t) cc_final: 0.8337 (m) REVERT: KK 50 THR cc_start: 0.9107 (m) cc_final: 0.8756 (p) REVERT: LA 40 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6953 (mt-10) REVERT: LA 50 THR cc_start: 0.8999 (m) cc_final: 0.8585 (p) REVERT: LA 53 ILE cc_start: 0.8971 (mt) cc_final: 0.8544 (mm) REVERT: LA 54 LYS cc_start: 0.8615 (tttt) cc_final: 0.8180 (tttp) REVERT: LB 14 GLU cc_start: 0.7465 (pt0) cc_final: 0.7172 (pm20) REVERT: LB 15 ASP cc_start: 0.7703 (OUTLIER) cc_final: 0.7494 (m-30) REVERT: LB 60 TYR cc_start: 0.7184 (t80) cc_final: 0.6941 (t80) REVERT: LC 50 THR cc_start: 0.8278 (m) cc_final: 0.8041 (p) REVERT: LD 13 LEU cc_start: 0.8914 (mt) cc_final: 0.8648 (mp) REVERT: LD 14 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7680 (mm-30) REVERT: LD 50 THR cc_start: 0.9001 (m) cc_final: 0.8238 (p) REVERT: LD 53 ILE cc_start: 0.9156 (mt) cc_final: 0.8835 (mm) REVERT: LD 68 ILE cc_start: 0.8925 (OUTLIER) cc_final: 0.8658 (tt) REVERT: LE 54 LYS cc_start: 0.8427 (tttt) cc_final: 0.7895 (ttpt) REVERT: LE 56 ARG cc_start: 0.8579 (mtt-85) cc_final: 0.8366 (mtt-85) REVERT: LF 40 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7385 (mt-10) REVERT: LF 54 LYS cc_start: 0.9193 (tttt) cc_final: 0.8940 (tttt) REVERT: LG 13 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8232 (tt) REVERT: LI 56 ARG cc_start: 0.8611 (mtp85) cc_final: 0.8190 (ttm110) REVERT: LJ 34 GLU cc_start: 0.7452 (mm-30) cc_final: 0.6979 (mp0) REVERT: LJ 38 LYS cc_start: 0.9064 (tptm) cc_final: 0.8793 (tptp) REVERT: LK 19 VAL cc_start: 0.8643 (t) cc_final: 0.8384 (m) REVERT: MA 50 THR cc_start: 0.9051 (m) cc_final: 0.8687 (p) REVERT: MA 53 ILE cc_start: 0.8927 (mt) cc_final: 0.8483 (mm) REVERT: MA 54 LYS cc_start: 0.8498 (tttt) cc_final: 0.7997 (tttp) REVERT: MB 14 GLU cc_start: 0.7826 (pt0) cc_final: 0.7538 (pm20) REVERT: MD 50 THR cc_start: 0.8980 (m) cc_final: 0.8215 (p) REVERT: MD 53 ILE cc_start: 0.9094 (mt) cc_final: 0.8780 (mm) REVERT: MD 68 ILE cc_start: 0.8769 (OUTLIER) cc_final: 0.8463 (tt) REVERT: ME 50 THR cc_start: 0.8898 (m) cc_final: 0.8603 (p) REVERT: ME 54 LYS cc_start: 0.8908 (tttt) cc_final: 0.8311 (ttpt) REVERT: MF 13 LEU cc_start: 0.8544 (mt) cc_final: 0.8118 (mp) REVERT: MF 14 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7959 (mm-30) REVERT: MF 40 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7293 (mt-10) REVERT: MG 13 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8337 (tt) REVERT: MG 40 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6902 (mt-10) REVERT: MJ 34 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7055 (mp0) REVERT: MJ 69 GLU cc_start: 0.8453 (mm-30) cc_final: 0.8219 (mm-30) REVERT: NA 50 THR cc_start: 0.8964 (m) cc_final: 0.8510 (p) REVERT: NA 53 ILE cc_start: 0.9067 (mt) cc_final: 0.8778 (mm) REVERT: NB 60 TYR cc_start: 0.7174 (t80) cc_final: 0.6904 (t80) REVERT: ND 40 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7527 (tt0) REVERT: ND 48 GLU cc_start: 0.7617 (pm20) cc_final: 0.7329 (pm20) REVERT: ND 50 THR cc_start: 0.9002 (m) cc_final: 0.8216 (p) REVERT: ND 53 ILE cc_start: 0.9127 (mt) cc_final: 0.8753 (mm) REVERT: ND 68 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8558 (tt) REVERT: NE 34 GLU cc_start: 0.8305 (mp0) cc_final: 0.7970 (mp0) REVERT: NE 50 THR cc_start: 0.8824 (m) cc_final: 0.8577 (p) REVERT: NF 69 GLU cc_start: 0.7800 (mt-10) cc_final: 0.7592 (tt0) REVERT: NG 14 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8566 (tp30) REVERT: NG 34 GLU cc_start: 0.6228 (mp0) cc_final: 0.5797 (mp0) REVERT: NG 40 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7529 (mt-10) REVERT: NG 69 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7428 (mp0) REVERT: NH 56 ARG cc_start: 0.8586 (mtp-110) cc_final: 0.8260 (ptp-110) REVERT: NI 56 ARG cc_start: 0.8521 (mtp85) cc_final: 0.8153 (ttm110) REVERT: NI 65 HIS cc_start: 0.8841 (OUTLIER) cc_final: 0.8449 (m90) REVERT: NJ 34 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7004 (mp0) REVERT: NJ 38 LYS cc_start: 0.8922 (tptp) cc_final: 0.8714 (tptm) REVERT: OA 37 ASP cc_start: 0.8772 (p0) cc_final: 0.8369 (p0) REVERT: OA 40 GLU cc_start: 0.7330 (mp0) cc_final: 0.6711 (mp0) REVERT: OA 50 THR cc_start: 0.8946 (m) cc_final: 0.8551 (p) REVERT: OA 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8796 (mm) REVERT: OA 54 LYS cc_start: 0.8609 (tttt) cc_final: 0.8207 (tttp) REVERT: OC 50 THR cc_start: 0.8330 (m) cc_final: 0.8054 (p) REVERT: OD 38 LYS cc_start: 0.8975 (tttt) cc_final: 0.8640 (tptm) REVERT: OD 40 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7554 (tt0) REVERT: OD 53 ILE cc_start: 0.9102 (mt) cc_final: 0.8834 (mm) REVERT: OD 68 ILE cc_start: 0.8850 (OUTLIER) cc_final: 0.8548 (tt) REVERT: OF 13 LEU cc_start: 0.8530 (mt) cc_final: 0.8125 (mp) REVERT: OF 14 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7922 (mm-30) REVERT: OG 69 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7538 (mp0) REVERT: OI 54 LYS cc_start: 0.8465 (tttt) cc_final: 0.8263 (tttm) REVERT: OI 56 ARG cc_start: 0.8664 (mtp85) cc_final: 0.8244 (ttm110) REVERT: OI 65 HIS cc_start: 0.8817 (OUTLIER) cc_final: 0.8419 (m90) REVERT: OJ 34 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7038 (mp0) REVERT: PA 49 HIS cc_start: 0.7405 (OUTLIER) cc_final: 0.6974 (m90) REVERT: PA 50 THR cc_start: 0.8994 (m) cc_final: 0.8592 (p) REVERT: PB 14 GLU cc_start: 0.8136 (pt0) cc_final: 0.7619 (pt0) REVERT: PC 50 THR cc_start: 0.8370 (m) cc_final: 0.8032 (p) REVERT: PD 50 THR cc_start: 0.8996 (m) cc_final: 0.8296 (p) REVERT: PD 53 ILE cc_start: 0.9050 (mt) cc_final: 0.8629 (mm) REVERT: PD 68 ILE cc_start: 0.8778 (OUTLIER) cc_final: 0.8461 (tt) REVERT: PE 49 HIS cc_start: 0.7678 (m-70) cc_final: 0.7472 (t-170) REVERT: PE 54 LYS cc_start: 0.8221 (tttt) cc_final: 0.7379 (tttm) REVERT: PF 40 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7348 (mt-10) REVERT: PG 69 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.7466 (mp0) REVERT: PJ 34 GLU cc_start: 0.7417 (mm-30) cc_final: 0.6978 (mp0) REVERT: QA 50 THR cc_start: 0.8989 (m) cc_final: 0.8609 (p) REVERT: QD 38 LYS cc_start: 0.8815 (tttt) cc_final: 0.8412 (tptp) REVERT: QD 53 ILE cc_start: 0.8995 (mt) cc_final: 0.8769 (mm) REVERT: QD 68 ILE cc_start: 0.8926 (OUTLIER) cc_final: 0.8623 (tt) REVERT: QE 54 LYS cc_start: 0.8905 (tttt) cc_final: 0.8294 (ttpt) REVERT: QG 13 LEU cc_start: 0.8863 (mt) cc_final: 0.8457 (tt) REVERT: QG 38 LYS cc_start: 0.8968 (tttm) cc_final: 0.8250 (tptm) REVERT: QJ 34 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7070 (mp0) REVERT: QJ 63 THR cc_start: 0.9340 (p) cc_final: 0.9100 (t) REVERT: RA 49 HIS cc_start: 0.7483 (OUTLIER) cc_final: 0.7129 (m90) REVERT: RA 50 THR cc_start: 0.8985 (m) cc_final: 0.8635 (p) REVERT: RA 54 LYS cc_start: 0.8580 (tttt) cc_final: 0.8158 (tttp) REVERT: RC 50 THR cc_start: 0.8365 (m) cc_final: 0.8080 (p) REVERT: RD 50 THR cc_start: 0.9027 (m) cc_final: 0.8201 (p) REVERT: RD 53 ILE cc_start: 0.9253 (mt) cc_final: 0.8764 (mm) REVERT: RD 68 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8578 (tt) REVERT: RE 51 SER cc_start: 0.9042 (m) cc_final: 0.8507 (p) REVERT: RE 54 LYS cc_start: 0.8855 (tttt) cc_final: 0.8077 (ttpt) REVERT: RF 40 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7343 (mt-10) REVERT: RF 54 LYS cc_start: 0.9038 (tttt) cc_final: 0.8723 (tttt) REVERT: RG 13 LEU cc_start: 0.8815 (mt) cc_final: 0.8358 (tt) REVERT: RG 14 GLU cc_start: 0.8702 (tp30) cc_final: 0.8452 (tp30) REVERT: RG 40 GLU cc_start: 0.8479 (tt0) cc_final: 0.8231 (tt0) REVERT: RG 69 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7475 (mp0) REVERT: RH 56 ARG cc_start: 0.8490 (mtp-110) cc_final: 0.8233 (ptp-110) REVERT: RJ 34 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6603 (mp0) REVERT: RJ 38 LYS cc_start: 0.8756 (tptp) cc_final: 0.8504 (tptm) REVERT: RJ 50 THR cc_start: 0.8805 (m) cc_final: 0.8532 (p) REVERT: RK 19 VAL cc_start: 0.8635 (t) cc_final: 0.8309 (m) REVERT: SA 37 ASP cc_start: 0.8635 (p0) cc_final: 0.8055 (p0) REVERT: SA 40 GLU cc_start: 0.7073 (mt-10) cc_final: 0.6487 (mp0) REVERT: SA 50 THR cc_start: 0.8888 (m) cc_final: 0.8441 (p) REVERT: SB 14 GLU cc_start: 0.8362 (pt0) cc_final: 0.7873 (pt0) REVERT: SD 10 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8864 (mp) REVERT: SD 13 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.8770 (mp) REVERT: SD 14 GLU cc_start: 0.8263 (tp30) cc_final: 0.7934 (mm-30) REVERT: SD 38 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8578 (ttmm) REVERT: SD 40 GLU cc_start: 0.7974 (tt0) cc_final: 0.7700 (tt0) REVERT: SD 50 THR cc_start: 0.9006 (m) cc_final: 0.8218 (p) REVERT: SD 53 ILE cc_start: 0.9117 (mt) cc_final: 0.8683 (mm) REVERT: SE 37 ASP cc_start: 0.8523 (p0) cc_final: 0.8163 (p0) REVERT: SE 54 LYS cc_start: 0.8108 (tttt) cc_final: 0.7447 (tttm) REVERT: SE 56 ARG cc_start: 0.8544 (mtt-85) cc_final: 0.8182 (ptp90) REVERT: SF 40 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7338 (mt-10) REVERT: SF 54 LYS cc_start: 0.8570 (tttt) cc_final: 0.8252 (tppt) REVERT: SG 69 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7427 (mp0) REVERT: SH 56 ARG cc_start: 0.8784 (ptp-110) cc_final: 0.8412 (ttm110) REVERT: SH 69 GLU cc_start: 0.7104 (tp30) cc_final: 0.6843 (tp30) REVERT: SJ 34 GLU cc_start: 0.7394 (mm-30) cc_final: 0.7006 (mp0) REVERT: TA 50 THR cc_start: 0.8851 (m) cc_final: 0.8352 (p) REVERT: TA 53 ILE cc_start: 0.8952 (mt) cc_final: 0.8519 (mm) REVERT: TA 54 LYS cc_start: 0.8563 (tttt) cc_final: 0.8155 (tttp) REVERT: TB 14 GLU cc_start: 0.8112 (pt0) cc_final: 0.7635 (pt0) REVERT: TC 37 ASP cc_start: 0.7858 (p0) cc_final: 0.7447 (p0) REVERT: TC 50 THR cc_start: 0.8329 (m) cc_final: 0.8073 (p) REVERT: TD 13 LEU cc_start: 0.8862 (mt) cc_final: 0.8636 (mp) REVERT: TD 14 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7861 (mm-30) REVERT: TD 38 LYS cc_start: 0.8732 (tttt) cc_final: 0.8348 (tptp) REVERT: TD 50 THR cc_start: 0.9015 (m) cc_final: 0.8268 (p) REVERT: TD 53 ILE cc_start: 0.9190 (mt) cc_final: 0.8759 (mm) REVERT: TD 68 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8621 (tt) REVERT: TE 34 GLU cc_start: 0.8169 (mp0) cc_final: 0.7884 (mp0) REVERT: TF 40 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7547 (mt-10) REVERT: TG 13 LEU cc_start: 0.8703 (mt) cc_final: 0.8213 (tt) REVERT: TG 34 GLU cc_start: 0.6267 (mp0) cc_final: 0.5789 (mp0) REVERT: TI 8 VAL cc_start: 0.9649 (OUTLIER) cc_final: 0.9441 (p) REVERT: TJ 34 GLU cc_start: 0.7420 (mm-30) cc_final: 0.6965 (mp0) REVERT: TK 19 VAL cc_start: 0.8774 (t) cc_final: 0.8378 (m) REVERT: UA 50 THR cc_start: 0.8957 (m) cc_final: 0.8554 (p) REVERT: UC 14 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8233 (mm-30) REVERT: UD 50 THR cc_start: 0.9030 (m) cc_final: 0.8274 (p) REVERT: UD 53 ILE cc_start: 0.9225 (mt) cc_final: 0.8797 (mm) REVERT: UD 68 ILE cc_start: 0.8816 (OUTLIER) cc_final: 0.8529 (tt) REVERT: UG 13 LEU cc_start: 0.8777 (mt) cc_final: 0.8245 (tt) REVERT: UG 40 GLU cc_start: 0.8228 (tt0) cc_final: 0.7911 (tt0) REVERT: UH 56 ARG cc_start: 0.8451 (mtp-110) cc_final: 0.8195 (ptp-110) REVERT: UI 8 VAL cc_start: 0.9638 (OUTLIER) cc_final: 0.9401 (p) REVERT: UJ 34 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6965 (mp0) REVERT: VA 50 THR cc_start: 0.8983 (m) cc_final: 0.8599 (p) REVERT: VA 53 ILE cc_start: 0.9083 (mt) cc_final: 0.8769 (mm) REVERT: VA 54 LYS cc_start: 0.8571 (tttt) cc_final: 0.8154 (tttp) REVERT: VB 60 TYR cc_start: 0.7197 (t80) cc_final: 0.6954 (t80) REVERT: VC 34 GLU cc_start: 0.6698 (mp0) cc_final: 0.6436 (mp0) REVERT: VD 40 GLU cc_start: 0.8460 (mt-10) cc_final: 0.7833 (tt0) REVERT: VD 50 THR cc_start: 0.9025 (m) cc_final: 0.8198 (p) REVERT: VD 53 ILE cc_start: 0.9227 (mt) cc_final: 0.8732 (mm) REVERT: VD 68 ILE cc_start: 0.8810 (OUTLIER) cc_final: 0.8511 (tt) REVERT: VF 13 LEU cc_start: 0.8470 (mt) cc_final: 0.8143 (mp) REVERT: VF 14 GLU cc_start: 0.8348 (mm-30) cc_final: 0.8130 (mm-30) REVERT: VF 40 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7553 (mt-10) REVERT: VH 54 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8641 (tttt) REVERT: VI 54 LYS cc_start: 0.8840 (tttt) cc_final: 0.8554 (tttm) REVERT: VJ 34 GLU cc_start: 0.7366 (mm-30) cc_final: 0.6635 (mp0) REVERT: VJ 50 THR cc_start: 0.8802 (m) cc_final: 0.8537 (p) REVERT: WA 50 THR cc_start: 0.8943 (m) cc_final: 0.8493 (p) REVERT: WA 53 ILE cc_start: 0.9022 (mt) cc_final: 0.8705 (mm) REVERT: WC 38 LYS cc_start: 0.8442 (tptp) cc_final: 0.8105 (tptm) REVERT: WD 38 LYS cc_start: 0.8884 (tttm) cc_final: 0.8573 (tptp) REVERT: WD 50 THR cc_start: 0.9026 (m) cc_final: 0.8204 (p) REVERT: WD 53 ILE cc_start: 0.9185 (mt) cc_final: 0.8717 (mm) REVERT: WD 68 ILE cc_start: 0.8775 (OUTLIER) cc_final: 0.8495 (tt) REVERT: WE 54 LYS cc_start: 0.8059 (tttt) cc_final: 0.7517 (mtpp) REVERT: WF 14 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7793 (mm-30) REVERT: WG 58 LYS cc_start: 0.8204 (ttmm) cc_final: 0.7933 (ttmm) REVERT: WH 56 ARG cc_start: 0.8571 (mtp-110) cc_final: 0.8235 (ptp-110) REVERT: WJ 34 GLU cc_start: 0.6429 (mp0) cc_final: 0.6215 (mp0) REVERT: WJ 50 THR cc_start: 0.8759 (m) cc_final: 0.8518 (p) REVERT: XA 37 ASP cc_start: 0.8581 (p0) cc_final: 0.8136 (p0) REVERT: XA 40 GLU cc_start: 0.6921 (mt-10) cc_final: 0.6411 (mp0) REVERT: XA 49 HIS cc_start: 0.7436 (OUTLIER) cc_final: 0.7059 (m90) REVERT: XA 50 THR cc_start: 0.8881 (m) cc_final: 0.8453 (p) REVERT: XB 15 ASP cc_start: 0.7731 (OUTLIER) cc_final: 0.7524 (m-30) REVERT: XC 38 LYS cc_start: 0.8391 (tptp) cc_final: 0.8147 (tptm) REVERT: XD 13 LEU cc_start: 0.9005 (mt) cc_final: 0.8416 (tt) REVERT: XD 38 LYS cc_start: 0.8797 (tttm) cc_final: 0.8536 (tptm) REVERT: XD 40 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7674 (mt-10) REVERT: XD 68 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8486 (tt) REVERT: XE 42 LEU cc_start: 0.9407 (tp) cc_final: 0.9153 (tt) REVERT: XE 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8232 (ttpt) REVERT: XF 54 LYS cc_start: 0.9160 (tttt) cc_final: 0.8901 (tttt) REVERT: XG 13 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8212 (tt) REVERT: XI 14 GLU cc_start: 0.8345 (OUTLIER) cc_final: 0.8119 (tp30) REVERT: XI 50 THR cc_start: 0.8101 (p) cc_final: 0.7869 (p) REVERT: XI 54 LYS cc_start: 0.8420 (tttt) cc_final: 0.7651 (tttp) REVERT: XJ 34 GLU cc_start: 0.7388 (mm-30) cc_final: 0.6969 (mp0) outliers start: 1084 outliers final: 948 residues processed: 3970 average time/residue: 0.8443 time to fit residues: 5949.8528 Evaluate side-chains 4311 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1013 poor density : 3298 time to evaluate : 8.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 63 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 47 THR Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 14 GLU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 18 ASN Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AG residue 49 HIS Chi-restraints excluded: chain AH residue 8 VAL Chi-restraints excluded: chain AH residue 14 GLU Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 47 THR Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 41 VAL Chi-restraints excluded: chain BD residue 47 THR Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 68 ILE Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 63 THR Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BH residue 8 VAL Chi-restraints excluded: chain BH residue 14 GLU Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 47 THR Chi-restraints excluded: chain CA residue 49 HIS Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 18 ASN Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 49 HIS Chi-restraints excluded: chain CD residue 68 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 8 VAL Chi-restraints excluded: chain CF residue 47 THR Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CH residue 14 GLU Chi-restraints excluded: chain CH residue 41 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 13 LEU Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CI residue 65 HIS Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 41 VAL Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 8 VAL Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DE residue 63 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 47 THR Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 54 LYS Chi-restraints excluded: chain DF residue 63 THR Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 13 LEU Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DG residue 61 ILE Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 14 GLU Chi-restraints excluded: chain DH residue 47 THR Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 10 ILE Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 47 THR Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 63 THR Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 47 THR Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 14 GLU Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 47 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FC residue 67 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 47 THR Chi-restraints excluded: chain FD residue 49 HIS Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 63 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 18 ASN Chi-restraints excluded: chain FF residue 53 ILE Chi-restraints excluded: chain FF residue 63 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 61 ILE Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 14 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 10 ILE Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 47 THR Chi-restraints excluded: chain FK residue 48 GLU Chi-restraints excluded: chain FK residue 49 HIS Chi-restraints excluded: chain GA residue 54 LYS Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 49 HIS Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 14 GLU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GG residue 61 ILE Chi-restraints excluded: chain GH residue 17 VAL Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 42 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 61 ILE Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 54 LYS Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 63 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 47 THR Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HD residue 68 ILE Chi-restraints excluded: chain HE residue 8 VAL Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HE residue 68 ILE Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 47 THR Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 63 THR Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HG residue 17 VAL Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HH residue 14 GLU Chi-restraints excluded: chain HH residue 40 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 49 HIS Chi-restraints excluded: chain HK residue 54 LYS Chi-restraints excluded: chain IA residue 54 LYS Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 49 HIS Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 14 GLU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 47 THR Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 61 ILE Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 15 ASP Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 47 THR Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain II residue 65 HIS Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 63 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 47 THR Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 14 GLU Chi-restraints excluded: chain JE residue 36 LEU Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 47 THR Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 63 THR Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JG residue 9 VAL Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 14 GLU Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain JK residue 49 HIS Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 47 THR Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 49 HIS Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 63 THR Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 17 VAL Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KG residue 61 ILE Chi-restraints excluded: chain KH residue 14 GLU Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 50 THR Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 10 ILE Chi-restraints excluded: chain KI residue 13 LEU Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 67 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 36 LEU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 68 ILE Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 17 VAL Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 14 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 47 THR Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 47 THR Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MC residue 67 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 49 HIS Chi-restraints excluded: chain MD residue 68 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 14 GLU Chi-restraints excluded: chain ME residue 36 LEU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 17 VAL Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MG residue 61 ILE Chi-restraints excluded: chain MG residue 69 GLU Chi-restraints excluded: chain MH residue 14 GLU Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 10 ILE Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 61 ILE Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain MK residue 47 THR Chi-restraints excluded: chain MK residue 49 HIS Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 38 LYS Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 47 THR Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 63 THR Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 17 VAL Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 14 GLU Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 54 LYS Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 47 THR Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 47 THR Chi-restraints excluded: chain OD residue 49 HIS Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 68 ILE Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 68 ILE Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 63 THR Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 47 THR Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 14 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 13 LEU Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 37 ASP Chi-restraints excluded: chain OK residue 47 THR Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 67 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 41 VAL Chi-restraints excluded: chain PD residue 68 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 13 LEU Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 47 THR Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 63 THR Chi-restraints excluded: chain PF residue 67 VAL Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 61 ILE Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 14 GLU Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 50 THR Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 47 THR Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain PK residue 47 THR Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 47 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 47 THR Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 47 THR Chi-restraints excluded: chain QD residue 49 HIS Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 45 GLN Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 63 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 41 VAL Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QG residue 69 GLU Chi-restraints excluded: chain QH residue 14 GLU Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RA residue 49 HIS Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 47 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 41 VAL Chi-restraints excluded: chain RD residue 47 THR Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 14 GLU Chi-restraints excluded: chain RE residue 36 LEU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 63 THR Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 17 VAL Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 8 VAL Chi-restraints excluded: chain RH residue 14 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RI residue 67 VAL Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 47 THR Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 10 ILE Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 41 VAL Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 68 ILE Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 36 LEU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 47 THR Chi-restraints excluded: chain SF residue 63 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 38 LYS Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 41 VAL Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 10 ILE Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 48 GLU Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 61 ILE Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 47 THR Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 47 THR Chi-restraints excluded: chain TC residue 63 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 47 THR Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 36 LEU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 8 VAL Chi-restraints excluded: chain TH residue 9 VAL Chi-restraints excluded: chain TH residue 14 GLU Chi-restraints excluded: chain TH residue 47 THR Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 10 ILE Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 67 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 37 ASP Chi-restraints excluded: chain TK residue 47 THR Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 15 ASP Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 49 HIS Chi-restraints excluded: chain UD residue 68 ILE Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 47 THR Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 17 VAL Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 10 ILE Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 47 THR Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 47 THR Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 63 THR Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 41 VAL Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 36 LEU Chi-restraints excluded: chain VE residue 45 GLN Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 47 THR Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 67 VAL Chi-restraints excluded: chain VF residue 68 ILE Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VG residue 61 ILE Chi-restraints excluded: chain VH residue 8 VAL Chi-restraints excluded: chain VH residue 14 GLU Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VH residue 54 LYS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 47 THR Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 63 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 47 THR Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 63 THR Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 47 THR Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 63 THR Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WG residue 17 VAL Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 17 VAL Chi-restraints excluded: chain WH residue 47 THR Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WJ residue 37 ASP Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 61 ILE Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 47 THR Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XA residue 61 ILE Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 47 THR Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XF residue 70 SER Chi-restraints excluded: chain XG residue 13 LEU Chi-restraints excluded: chain XG residue 17 VAL Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 14 GLU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 41 VAL Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Chi-restraints excluded: chain XK residue 47 THR Chi-restraints excluded: chain XK residue 49 HIS Chi-restraints excluded: chain XK residue 70 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 5.9990 chunk 1253 optimal weight: 9.9990 chunk 765 optimal weight: 9.9990 chunk 594 optimal weight: 3.9990 chunk 871 optimal weight: 10.0000 chunk 1315 optimal weight: 3.9990 chunk 1210 optimal weight: 10.0000 chunk 1047 optimal weight: 3.9990 chunk 108 optimal weight: 10.0000 chunk 808 optimal weight: 10.0000 chunk 642 optimal weight: 8.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 49 HIS AB 62 GLN AI 62 GLN BG 49 HIS BG 62 GLN CF 18 ASN CF 49 HIS CG 49 HIS CI 62 GLN EB 49 HIS EC 49 HIS FB 62 GLN FF 49 HIS GA 62 GLN GC 49 HIS GI 62 GLN HB 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN JF 18 ASN JG 49 HIS KG 49 HIS KI 62 GLN LC 49 HIS LI 62 GLN MC 49 HIS NI 62 GLN OB 62 GLN OI 62 GLN PG 49 HIS QF 49 HIS QG 49 HIS QI 62 GLN RB 62 GLN RJ 49 HIS RJ 62 GLN SG 49 HIS SI 62 GLN WA 62 GLN WB 62 GLN XB 62 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.5702 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 110880 Z= 0.395 Angle : 0.621 8.167 148896 Z= 0.334 Chirality : 0.052 0.169 18216 Planarity : 0.003 0.034 18744 Dihedral : 4.622 21.091 14520 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 9.40 % Allowed : 28.09 % Favored : 62.51 % 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: -1.56 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.73 (0.05), residues: 10032 loop : -1.48 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISIG 49 PHE 0.028 0.002 PHETA 7 TYR 0.028 0.004 TYRMK 60 ARG 0.011 0.001 ARGCK 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4461 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1142 poor density : 3319 time to evaluate : 8.790 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: AA 50 THR cc_start: 0.9050 (m) cc_final: 0.8681 (p) REVERT: AB 14 GLU cc_start: 0.7323 (pt0) cc_final: 0.7013 (pm20) REVERT: AB 15 ASP cc_start: 0.7803 (OUTLIER) cc_final: 0.7583 (m-30) REVERT: AB 49 HIS cc_start: 0.7652 (OUTLIER) cc_final: 0.7437 (m90) REVERT: AC 50 THR cc_start: 0.8378 (m) cc_final: 0.8101 (p) REVERT: AD 50 THR cc_start: 0.9003 (m) cc_final: 0.8227 (p) REVERT: AD 53 ILE cc_start: 0.9114 (mt) cc_final: 0.8713 (mm) REVERT: AD 68 ILE cc_start: 0.8853 (OUTLIER) cc_final: 0.8566 (tt) REVERT: AE 34 GLU cc_start: 0.7999 (mp0) cc_final: 0.7616 (mp0) REVERT: AE 54 LYS cc_start: 0.8918 (tttt) cc_final: 0.8331 (ttpt) REVERT: AF 14 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7913 (mm-30) REVERT: AG 34 GLU cc_start: 0.6294 (mp0) cc_final: 0.5904 (mm-30) REVERT: AH 69 GLU cc_start: 0.7182 (tp30) cc_final: 0.6613 (tp30) REVERT: AJ 34 GLU cc_start: 0.7221 (mm-30) cc_final: 0.6588 (mp0) REVERT: AJ 63 THR cc_start: 0.9423 (OUTLIER) cc_final: 0.9153 (t) REVERT: AK 19 VAL cc_start: 0.8634 (t) cc_final: 0.8385 (m) REVERT: BA 50 THR cc_start: 0.9002 (m) cc_final: 0.8592 (p) REVERT: BA 54 LYS cc_start: 0.8558 (tttt) cc_final: 0.7607 (tttp) REVERT: BB 15 ASP cc_start: 0.7743 (OUTLIER) cc_final: 0.7502 (m-30) REVERT: BB 54 LYS cc_start: 0.8534 (tttt) cc_final: 0.7953 (tttp) REVERT: BB 60 TYR cc_start: 0.7254 (t80) cc_final: 0.6980 (t80) REVERT: BC 38 LYS cc_start: 0.8422 (tptp) cc_final: 0.8214 (tptm) REVERT: BC 50 THR cc_start: 0.8361 (m) cc_final: 0.8051 (p) REVERT: BC 54 LYS cc_start: 0.8363 (tttt) cc_final: 0.8035 (mtpp) REVERT: BD 38 LYS cc_start: 0.9000 (tttt) cc_final: 0.8660 (tptm) REVERT: BD 53 ILE cc_start: 0.9108 (mt) cc_final: 0.8623 (mm) REVERT: BD 68 ILE cc_start: 0.8949 (OUTLIER) cc_final: 0.8638 (tt) REVERT: BE 50 THR cc_start: 0.8903 (m) cc_final: 0.8599 (p) REVERT: BE 54 LYS cc_start: 0.8114 (tttt) cc_final: 0.7420 (tttm) REVERT: BF 54 LYS cc_start: 0.9228 (tttt) cc_final: 0.8991 (tttt) REVERT: BG 13 LEU cc_start: 0.8719 (mt) cc_final: 0.8240 (tt) REVERT: BG 56 ARG cc_start: 0.8277 (mtt90) cc_final: 0.7973 (ttm110) REVERT: BH 15 ASP cc_start: 0.7837 (p0) cc_final: 0.7525 (p0) REVERT: BI 65 HIS cc_start: 0.8918 (OUTLIER) cc_final: 0.8544 (m90) REVERT: BJ 34 GLU cc_start: 0.7412 (mm-30) cc_final: 0.6984 (mp0) REVERT: BK 19 VAL cc_start: 0.8682 (t) cc_final: 0.8359 (m) REVERT: BK 40 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7155 (mt-10) REVERT: CA 49 HIS cc_start: 0.7417 (OUTLIER) cc_final: 0.7000 (m90) REVERT: CA 50 THR cc_start: 0.8742 (m) cc_final: 0.7960 (p) REVERT: CB 14 GLU cc_start: 0.8286 (pt0) cc_final: 0.7925 (pt0) REVERT: CC 37 ASP cc_start: 0.7979 (p0) cc_final: 0.7465 (p0) REVERT: CC 50 THR cc_start: 0.8397 (m) cc_final: 0.8089 (p) REVERT: CC 54 LYS cc_start: 0.8324 (tttt) cc_final: 0.7844 (mtpp) REVERT: CD 38 LYS cc_start: 0.9009 (tttt) cc_final: 0.8668 (tptm) REVERT: CD 40 GLU cc_start: 0.8381 (mt-10) cc_final: 0.7852 (tt0) REVERT: CD 50 THR cc_start: 0.8938 (m) cc_final: 0.8193 (p) REVERT: CD 53 ILE cc_start: 0.8998 (mt) cc_final: 0.8578 (mm) REVERT: CD 68 ILE cc_start: 0.8790 (OUTLIER) cc_final: 0.8488 (tt) REVERT: CE 56 ARG cc_start: 0.8364 (mtt90) cc_final: 0.8157 (ttm-80) REVERT: CG 13 LEU cc_start: 0.8869 (mt) cc_final: 0.8499 (tt) REVERT: CG 38 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.8078 (tptm) REVERT: CH 40 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7872 (mt-10) REVERT: CI 50 THR cc_start: 0.8527 (m) cc_final: 0.8300 (p) REVERT: CI 65 HIS cc_start: 0.8911 (OUTLIER) cc_final: 0.8634 (m90) REVERT: CJ 34 GLU cc_start: 0.7353 (mm-30) cc_final: 0.6984 (mp0) REVERT: CJ 63 THR cc_start: 0.9379 (OUTLIER) cc_final: 0.9153 (t) REVERT: DA 50 THR cc_start: 0.8888 (m) cc_final: 0.8447 (p) REVERT: DB 60 TYR cc_start: 0.7238 (t80) cc_final: 0.7012 (t80) REVERT: DC 54 LYS cc_start: 0.8396 (tttt) cc_final: 0.7900 (mtpp) REVERT: DD 38 LYS cc_start: 0.8918 (tttt) cc_final: 0.8607 (ttmm) REVERT: DD 50 THR cc_start: 0.9036 (m) cc_final: 0.8274 (p) REVERT: DD 53 ILE cc_start: 0.9177 (mt) cc_final: 0.8735 (mm) REVERT: DD 68 ILE cc_start: 0.8868 (OUTLIER) cc_final: 0.8579 (tt) REVERT: DE 54 LYS cc_start: 0.8321 (tttt) cc_final: 0.7689 (tttm) REVERT: DF 40 GLU cc_start: 0.7862 (mt-10) cc_final: 0.7585 (mt-10) REVERT: DF 54 LYS cc_start: 0.8924 (OUTLIER) cc_final: 0.8629 (tttt) REVERT: DG 13 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8322 (tt) REVERT: DG 38 LYS cc_start: 0.8418 (tttp) cc_final: 0.7840 (tptm) REVERT: DJ 34 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6928 (mp0) REVERT: DJ 50 THR cc_start: 0.8766 (m) cc_final: 0.8509 (p) REVERT: EA 49 HIS cc_start: 0.7455 (OUTLIER) cc_final: 0.7057 (m90) REVERT: EA 50 THR cc_start: 0.9005 (m) cc_final: 0.8617 (p) REVERT: EA 54 LYS cc_start: 0.8529 (tttt) cc_final: 0.8110 (tttp) REVERT: EB 49 HIS cc_start: 0.7626 (OUTLIER) cc_final: 0.7412 (m90) REVERT: EB 54 LYS cc_start: 0.8597 (tttt) cc_final: 0.7984 (tttp) REVERT: EB 60 TYR cc_start: 0.7185 (t80) cc_final: 0.6977 (t80) REVERT: EC 37 ASP cc_start: 0.7941 (p0) cc_final: 0.7489 (p0) REVERT: EC 50 THR cc_start: 0.8303 (m) cc_final: 0.8099 (p) REVERT: ED 38 LYS cc_start: 0.8887 (tttt) cc_final: 0.8494 (tptp) REVERT: ED 50 THR cc_start: 0.8958 (m) cc_final: 0.8214 (p) REVERT: ED 53 ILE cc_start: 0.9015 (mt) cc_final: 0.8595 (mm) REVERT: ED 68 ILE cc_start: 0.8811 (OUTLIER) cc_final: 0.8515 (tt) REVERT: EE 54 LYS cc_start: 0.8914 (tttt) cc_final: 0.8288 (ttpt) REVERT: EF 13 LEU cc_start: 0.8423 (mt) cc_final: 0.8024 (mp) REVERT: EF 14 GLU cc_start: 0.8342 (mm-30) cc_final: 0.7955 (mm-30) REVERT: EF 50 THR cc_start: 0.7934 (p) cc_final: 0.7547 (p) REVERT: EG 13 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8149 (tt) REVERT: EJ 34 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6999 (mp0) REVERT: EJ 50 THR cc_start: 0.8776 (m) cc_final: 0.8551 (p) REVERT: FA 50 THR cc_start: 0.8968 (m) cc_final: 0.8589 (p) REVERT: FA 53 ILE cc_start: 0.8998 (mt) cc_final: 0.8703 (mm) REVERT: FB 15 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7590 (m-30) REVERT: FB 54 LYS cc_start: 0.8615 (tttt) cc_final: 0.7932 (tttp) REVERT: FB 60 TYR cc_start: 0.7408 (t80) cc_final: 0.7162 (t80) REVERT: FC 14 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8159 (mm-30) REVERT: FC 34 GLU cc_start: 0.6658 (mp0) cc_final: 0.6449 (mp0) REVERT: FC 50 THR cc_start: 0.8236 (m) cc_final: 0.7943 (p) REVERT: FD 50 THR cc_start: 0.8918 (m) cc_final: 0.8190 (p) REVERT: FD 53 ILE cc_start: 0.9045 (mt) cc_final: 0.8609 (mm) REVERT: FD 68 ILE cc_start: 0.8804 (OUTLIER) cc_final: 0.8515 (tt) REVERT: FE 50 THR cc_start: 0.8788 (m) cc_final: 0.8536 (p) REVERT: FE 54 LYS cc_start: 0.8940 (tttt) cc_final: 0.8269 (ttpt) REVERT: FF 13 LEU cc_start: 0.8563 (mt) cc_final: 0.8267 (mt) REVERT: FF 14 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7923 (mm-30) REVERT: FF 54 LYS cc_start: 0.9036 (tttt) cc_final: 0.8703 (tttt) REVERT: FG 13 LEU cc_start: 0.8888 (mt) cc_final: 0.8481 (tt) REVERT: FG 69 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7532 (mp0) REVERT: FH 69 GLU cc_start: 0.7103 (tp30) cc_final: 0.6794 (tp30) REVERT: FI 54 LYS cc_start: 0.8846 (tttt) cc_final: 0.8527 (tttm) REVERT: FI 65 HIS cc_start: 0.8810 (OUTLIER) cc_final: 0.8387 (m90) REVERT: FJ 34 GLU cc_start: 0.7463 (mm-30) cc_final: 0.6988 (mp0) REVERT: GA 50 THR cc_start: 0.8797 (m) cc_final: 0.8340 (p) REVERT: GB 48 GLU cc_start: 0.7639 (pm20) cc_final: 0.7329 (pm20) REVERT: GB 54 LYS cc_start: 0.8598 (tttt) cc_final: 0.7991 (tttp) REVERT: GC 50 THR cc_start: 0.8338 (m) cc_final: 0.8107 (p) REVERT: GD 13 LEU cc_start: 0.8913 (mt) cc_final: 0.8633 (mp) REVERT: GD 14 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7954 (mm-30) REVERT: GD 38 LYS cc_start: 0.8795 (tttt) cc_final: 0.8216 (tptp) REVERT: GD 50 THR cc_start: 0.9052 (m) cc_final: 0.8334 (p) REVERT: GD 53 ILE cc_start: 0.9060 (mt) cc_final: 0.8606 (mm) REVERT: GD 68 ILE cc_start: 0.8780 (OUTLIER) cc_final: 0.8458 (tt) REVERT: GE 50 THR cc_start: 0.8823 (m) cc_final: 0.8598 (p) REVERT: GE 54 LYS cc_start: 0.8493 (tttt) cc_final: 0.8154 (ttpt) REVERT: GF 13 LEU cc_start: 0.8589 (mt) cc_final: 0.8179 (mp) REVERT: GF 14 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8231 (mm-30) REVERT: GF 40 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7512 (mt-10) REVERT: GF 54 LYS cc_start: 0.9056 (tttt) cc_final: 0.8755 (tttt) REVERT: GG 13 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8331 (tt) REVERT: GH 56 ARG cc_start: 0.8558 (mtp-110) cc_final: 0.8151 (ptp-110) REVERT: GI 65 HIS cc_start: 0.8874 (OUTLIER) cc_final: 0.8589 (m90) REVERT: GJ 34 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6606 (mp0) REVERT: GK 50 THR cc_start: 0.9022 (m) cc_final: 0.8797 (p) REVERT: GK 54 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.7966 (tttm) REVERT: HA 50 THR cc_start: 0.9007 (m) cc_final: 0.8628 (p) REVERT: HB 14 GLU cc_start: 0.7460 (pt0) cc_final: 0.7249 (pm20) REVERT: HC 14 GLU cc_start: 0.8405 (tp30) cc_final: 0.8089 (tp30) REVERT: HC 37 ASP cc_start: 0.7727 (p0) cc_final: 0.7268 (p0) REVERT: HC 50 THR cc_start: 0.8358 (m) cc_final: 0.8082 (p) REVERT: HD 50 THR cc_start: 0.8989 (m) cc_final: 0.8245 (p) REVERT: HD 53 ILE cc_start: 0.9024 (mt) cc_final: 0.8598 (mm) REVERT: HD 68 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8553 (tt) REVERT: HE 54 LYS cc_start: 0.8957 (tttt) cc_final: 0.8232 (ttpt) REVERT: HG 13 LEU cc_start: 0.8782 (mt) cc_final: 0.8232 (tt) REVERT: HG 34 GLU cc_start: 0.6301 (OUTLIER) cc_final: 0.5787 (mp0) REVERT: HG 40 GLU cc_start: 0.7462 (mt-10) cc_final: 0.6662 (mt-10) REVERT: HH 40 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7740 (tt0) REVERT: HI 65 HIS cc_start: 0.8897 (OUTLIER) cc_final: 0.8611 (m90) REVERT: HJ 34 GLU cc_start: 0.7435 (mm-30) cc_final: 0.6978 (mp0) REVERT: HK 54 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8020 (tttm) REVERT: IA 50 THR cc_start: 0.8859 (m) cc_final: 0.8521 (p) REVERT: IB 54 LYS cc_start: 0.8683 (tttt) cc_final: 0.7924 (tttp) REVERT: IC 14 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8310 (mm-30) REVERT: IC 50 THR cc_start: 0.8400 (m) cc_final: 0.8084 (p) REVERT: ID 50 THR cc_start: 0.9016 (m) cc_final: 0.8217 (p) REVERT: ID 53 ILE cc_start: 0.9087 (mt) cc_final: 0.8546 (mm) REVERT: ID 68 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8427 (tt) REVERT: IF 14 GLU cc_start: 0.8508 (mm-30) cc_final: 0.8153 (mm-30) REVERT: IF 40 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7429 (mt-10) REVERT: IF 54 LYS cc_start: 0.9083 (tttt) cc_final: 0.8868 (tttt) REVERT: IG 13 LEU cc_start: 0.8859 (mt) cc_final: 0.8368 (tt) REVERT: IG 40 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7454 (mt-10) REVERT: IG 69 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7557 (mp0) REVERT: II 54 LYS cc_start: 0.8656 (tttt) cc_final: 0.8411 (tttm) REVERT: II 65 HIS cc_start: 0.8851 (OUTLIER) cc_final: 0.8484 (m90) REVERT: IJ 34 GLU cc_start: 0.7523 (mm-30) cc_final: 0.7049 (mp0) REVERT: JA 50 THR cc_start: 0.8989 (m) cc_final: 0.8657 (p) REVERT: JC 50 THR cc_start: 0.8456 (m) cc_final: 0.8156 (p) REVERT: JD 38 LYS cc_start: 0.8814 (ttmt) cc_final: 0.8581 (ttmm) REVERT: JD 50 THR cc_start: 0.8979 (m) cc_final: 0.8210 (p) REVERT: JD 53 ILE cc_start: 0.8987 (mt) cc_final: 0.8551 (mm) REVERT: JD 68 ILE cc_start: 0.8754 (OUTLIER) cc_final: 0.8433 (tt) REVERT: JE 50 THR cc_start: 0.8843 (m) cc_final: 0.8592 (p) REVERT: JE 54 LYS cc_start: 0.8461 (tttt) cc_final: 0.8005 (ttpt) REVERT: JF 13 LEU cc_start: 0.8625 (mt) cc_final: 0.8323 (mp) REVERT: JF 40 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7575 (mt-10) REVERT: JF 54 LYS cc_start: 0.8941 (tttt) cc_final: 0.8600 (tttt) REVERT: JG 34 GLU cc_start: 0.6304 (OUTLIER) cc_final: 0.5764 (mp0) REVERT: JI 56 ARG cc_start: 0.8405 (mtp85) cc_final: 0.8056 (ttm110) REVERT: JI 65 HIS cc_start: 0.8906 (OUTLIER) cc_final: 0.8666 (m90) REVERT: JJ 34 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7056 (mp0) REVERT: JJ 63 THR cc_start: 0.9365 (OUTLIER) cc_final: 0.9157 (t) REVERT: KA 50 THR cc_start: 0.9012 (m) cc_final: 0.8677 (p) REVERT: KA 53 ILE cc_start: 0.8915 (mt) cc_final: 0.8453 (mm) REVERT: KA 54 LYS cc_start: 0.8538 (tttt) cc_final: 0.7479 (tttp) REVERT: KB 14 GLU cc_start: 0.8351 (pt0) cc_final: 0.7979 (pt0) REVERT: KC 37 ASP cc_start: 0.8021 (p0) cc_final: 0.7662 (p0) REVERT: KC 50 THR cc_start: 0.8426 (m) cc_final: 0.8217 (p) REVERT: KD 13 LEU cc_start: 0.9006 (mt) cc_final: 0.8734 (mp) REVERT: KD 38 LYS cc_start: 0.8964 (tttt) cc_final: 0.8625 (tptm) REVERT: KD 40 GLU cc_start: 0.8408 (mt-10) cc_final: 0.7998 (tt0) REVERT: KD 53 ILE cc_start: 0.8998 (mt) cc_final: 0.8535 (mm) REVERT: KD 68 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8492 (tt) REVERT: KE 54 LYS cc_start: 0.8566 (tttt) cc_final: 0.8287 (ttpt) REVERT: KE 56 ARG cc_start: 0.8636 (ttm-80) cc_final: 0.8316 (mtp85) REVERT: KE 69 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6889 (tm-30) REVERT: KF 40 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7435 (mt-10) REVERT: KF 54 LYS cc_start: 0.9022 (tttt) cc_final: 0.8718 (tttt) REVERT: KG 34 GLU cc_start: 0.6170 (mp0) cc_final: 0.5846 (mp0) REVERT: KG 40 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7698 (mp0) REVERT: KG 58 LYS cc_start: 0.8174 (tttp) cc_final: 0.7933 (ttmm) REVERT: KJ 34 GLU cc_start: 0.7313 (mm-30) cc_final: 0.6990 (mp0) REVERT: KK 19 VAL cc_start: 0.8609 (t) cc_final: 0.8292 (m) REVERT: KK 40 GLU cc_start: 0.8068 (mt-10) cc_final: 0.6984 (mt-10) REVERT: KK 50 THR cc_start: 0.9059 (m) cc_final: 0.8792 (p) REVERT: LA 40 GLU cc_start: 0.7209 (mt-10) cc_final: 0.6957 (mt-10) REVERT: LA 50 THR cc_start: 0.9021 (m) cc_final: 0.8586 (p) REVERT: LA 53 ILE cc_start: 0.8940 (mt) cc_final: 0.8486 (mm) REVERT: LA 54 LYS cc_start: 0.8610 (tttt) cc_final: 0.8147 (tttp) REVERT: LB 15 ASP cc_start: 0.7758 (OUTLIER) cc_final: 0.7478 (m-30) REVERT: LB 60 TYR cc_start: 0.7359 (t80) cc_final: 0.7134 (t80) REVERT: LC 50 THR cc_start: 0.8292 (m) cc_final: 0.8059 (p) REVERT: LD 13 LEU cc_start: 0.8908 (mt) cc_final: 0.8626 (mp) REVERT: LD 14 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7697 (mm-30) REVERT: LD 50 THR cc_start: 0.9018 (m) cc_final: 0.8309 (p) REVERT: LD 53 ILE cc_start: 0.9172 (mt) cc_final: 0.8782 (mm) REVERT: LD 68 ILE cc_start: 0.8822 (OUTLIER) cc_final: 0.8539 (tt) REVERT: LE 54 LYS cc_start: 0.8506 (tttt) cc_final: 0.8079 (ttpt) REVERT: LE 69 GLU cc_start: 0.7254 (tm-30) cc_final: 0.6969 (tm-30) REVERT: LF 40 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7431 (mt-10) REVERT: LF 54 LYS cc_start: 0.9240 (tttt) cc_final: 0.9007 (tttt) REVERT: LG 13 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8251 (tt) REVERT: LJ 34 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6592 (mp0) REVERT: MA 50 THR cc_start: 0.9082 (m) cc_final: 0.8735 (p) REVERT: MA 53 ILE cc_start: 0.8899 (mt) cc_final: 0.8444 (mm) REVERT: MA 54 LYS cc_start: 0.8505 (tttt) cc_final: 0.7452 (tttp) REVERT: MB 14 GLU cc_start: 0.8099 (pt0) cc_final: 0.7679 (pm20) REVERT: MC 37 ASP cc_start: 0.8002 (p0) cc_final: 0.7618 (p0) REVERT: MD 50 THR cc_start: 0.8999 (m) cc_final: 0.8268 (p) REVERT: MD 53 ILE cc_start: 0.9033 (mt) cc_final: 0.8602 (mm) REVERT: MD 68 ILE cc_start: 0.8784 (OUTLIER) cc_final: 0.8489 (tt) REVERT: ME 50 THR cc_start: 0.8891 (m) cc_final: 0.8609 (p) REVERT: ME 54 LYS cc_start: 0.8925 (tttt) cc_final: 0.8320 (ttpt) REVERT: MF 13 LEU cc_start: 0.8577 (mt) cc_final: 0.8154 (mp) REVERT: MF 14 GLU cc_start: 0.8274 (mm-30) cc_final: 0.8037 (mm-30) REVERT: MF 40 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7328 (mt-10) REVERT: MG 13 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8378 (tt) REVERT: MG 40 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6804 (mt-10) REVERT: MJ 34 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7054 (mp0) REVERT: MJ 69 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8263 (mm-30) REVERT: MK 40 GLU cc_start: 0.8056 (mt-10) cc_final: 0.6959 (mt-10) REVERT: NA 50 THR cc_start: 0.8991 (m) cc_final: 0.8548 (p) REVERT: NA 53 ILE cc_start: 0.9059 (mt) cc_final: 0.8750 (mm) REVERT: NB 48 GLU cc_start: 0.7134 (pm20) cc_final: 0.6838 (pm20) REVERT: NB 60 TYR cc_start: 0.7243 (t80) cc_final: 0.6988 (t80) REVERT: NC 37 ASP cc_start: 0.7976 (p0) cc_final: 0.7586 (p0) REVERT: ND 40 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: ND 48 GLU cc_start: 0.7204 (pm20) cc_final: 0.6988 (pm20) REVERT: ND 50 THR cc_start: 0.9010 (m) cc_final: 0.8249 (p) REVERT: ND 53 ILE cc_start: 0.9053 (mt) cc_final: 0.8615 (mm) REVERT: ND 68 ILE cc_start: 0.8863 (OUTLIER) cc_final: 0.8559 (tt) REVERT: NE 34 GLU cc_start: 0.8262 (mp0) cc_final: 0.7950 (mp0) REVERT: NE 50 THR cc_start: 0.8819 (m) cc_final: 0.8574 (p) REVERT: NF 69 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7628 (tt0) REVERT: NG 14 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8599 (tp30) REVERT: NG 34 GLU cc_start: 0.6250 (mp0) cc_final: 0.5877 (mm-30) REVERT: NG 40 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7352 (mt-10) REVERT: NG 69 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7495 (mp0) REVERT: NH 56 ARG cc_start: 0.8666 (mtp-110) cc_final: 0.8247 (ptp-110) REVERT: NI 65 HIS cc_start: 0.8893 (OUTLIER) cc_final: 0.8539 (m90) REVERT: NJ 34 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7023 (mp0) REVERT: NJ 63 THR cc_start: 0.9413 (OUTLIER) cc_final: 0.9154 (t) REVERT: OA 37 ASP cc_start: 0.8810 (p0) cc_final: 0.8371 (p0) REVERT: OA 40 GLU cc_start: 0.7259 (mp0) cc_final: 0.6698 (mp0) REVERT: OA 50 THR cc_start: 0.8977 (m) cc_final: 0.8574 (p) REVERT: OA 53 ILE cc_start: 0.9027 (mt) cc_final: 0.8690 (mm) REVERT: OA 54 LYS cc_start: 0.8623 (tttt) cc_final: 0.8188 (tttp) REVERT: OB 60 TYR cc_start: 0.7315 (t80) cc_final: 0.7068 (t80) REVERT: OC 50 THR cc_start: 0.8339 (m) cc_final: 0.8072 (p) REVERT: OD 38 LYS cc_start: 0.8980 (tttt) cc_final: 0.8640 (tptm) REVERT: OD 40 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7660 (tt0) REVERT: OD 53 ILE cc_start: 0.9033 (mt) cc_final: 0.8735 (mm) REVERT: OD 68 ILE cc_start: 0.8873 (OUTLIER) cc_final: 0.8579 (tt) REVERT: OF 13 LEU cc_start: 0.8535 (mt) cc_final: 0.8147 (mp) REVERT: OF 14 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7971 (mm-30) REVERT: OG 69 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: OI 56 ARG cc_start: 0.8901 (mtp85) cc_final: 0.8485 (ttm110) REVERT: OI 65 HIS cc_start: 0.8857 (OUTLIER) cc_final: 0.8508 (m90) REVERT: OJ 34 GLU cc_start: 0.7419 (mm-30) cc_final: 0.6673 (mp0) REVERT: PA 49 HIS cc_start: 0.7393 (OUTLIER) cc_final: 0.6974 (m90) REVERT: PA 50 THR cc_start: 0.9006 (m) cc_final: 0.8621 (p) REVERT: PB 14 GLU cc_start: 0.8222 (pt0) cc_final: 0.7716 (pt0) REVERT: PB 54 LYS cc_start: 0.8561 (tttt) cc_final: 0.7907 (tttp) REVERT: PC 37 ASP cc_start: 0.7899 (p0) cc_final: 0.7699 (p0) REVERT: PC 50 THR cc_start: 0.8382 (m) cc_final: 0.8044 (p) REVERT: PC 54 LYS cc_start: 0.8296 (tttt) cc_final: 0.7841 (mtpp) REVERT: PD 50 THR cc_start: 0.8928 (m) cc_final: 0.8190 (p) REVERT: PD 53 ILE cc_start: 0.9054 (mt) cc_final: 0.8591 (mm) REVERT: PD 68 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8492 (tt) REVERT: PE 49 HIS cc_start: 0.7715 (m-70) cc_final: 0.7492 (t-170) REVERT: PE 54 LYS cc_start: 0.8771 (tttt) cc_final: 0.8116 (tttm) REVERT: PF 40 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7405 (mt-10) REVERT: PG 69 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7408 (mp0) REVERT: PJ 34 GLU cc_start: 0.7441 (mm-30) cc_final: 0.7004 (mp0) REVERT: QA 50 THR cc_start: 0.8978 (m) cc_final: 0.8579 (p) REVERT: QD 38 LYS cc_start: 0.8858 (tttt) cc_final: 0.8452 (tptp) REVERT: QD 53 ILE cc_start: 0.9003 (mt) cc_final: 0.8732 (mm) REVERT: QD 68 ILE cc_start: 0.8946 (OUTLIER) cc_final: 0.8648 (tt) REVERT: QE 54 LYS cc_start: 0.8885 (tttt) cc_final: 0.8190 (ttpt) REVERT: QG 13 LEU cc_start: 0.8867 (mt) cc_final: 0.8449 (tt) REVERT: QG 38 LYS cc_start: 0.8973 (tttm) cc_final: 0.8255 (tptm) REVERT: QJ 34 GLU cc_start: 0.7491 (mm-30) cc_final: 0.7060 (mp0) REVERT: QJ 63 THR cc_start: 0.9297 (p) cc_final: 0.9084 (t) REVERT: RA 49 HIS cc_start: 0.7504 (OUTLIER) cc_final: 0.7140 (m90) REVERT: RA 50 THR cc_start: 0.9007 (m) cc_final: 0.8670 (p) REVERT: RA 54 LYS cc_start: 0.8575 (tttt) cc_final: 0.7587 (tttp) REVERT: RB 60 TYR cc_start: 0.7280 (t80) cc_final: 0.7079 (t80) REVERT: RB 62 GLN cc_start: 0.9089 (OUTLIER) cc_final: 0.8865 (mt0) REVERT: RC 34 GLU cc_start: 0.6642 (mp0) cc_final: 0.6060 (mp0) REVERT: RC 37 ASP cc_start: 0.7934 (p0) cc_final: 0.7639 (p0) REVERT: RC 50 THR cc_start: 0.8392 (m) cc_final: 0.8102 (p) REVERT: RD 53 ILE cc_start: 0.9238 (mt) cc_final: 0.8923 (mm) REVERT: RD 68 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8497 (tt) REVERT: RE 54 LYS cc_start: 0.8874 (tttt) cc_final: 0.8086 (ttpt) REVERT: RF 40 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7423 (mt-10) REVERT: RF 54 LYS cc_start: 0.9104 (tttt) cc_final: 0.8783 (tttt) REVERT: RG 13 LEU cc_start: 0.8808 (mt) cc_final: 0.8314 (tt) REVERT: RG 40 GLU cc_start: 0.8481 (tt0) cc_final: 0.8247 (tt0) REVERT: RG 69 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7484 (mp0) REVERT: RH 56 ARG cc_start: 0.8559 (mtp-110) cc_final: 0.8331 (ptp-110) REVERT: RJ 34 GLU cc_start: 0.7367 (mm-30) cc_final: 0.6618 (mp0) REVERT: RJ 50 THR cc_start: 0.8828 (m) cc_final: 0.8552 (p) REVERT: RK 40 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7161 (mt-10) REVERT: SA 37 ASP cc_start: 0.8814 (p0) cc_final: 0.8196 (p0) REVERT: SA 40 GLU cc_start: 0.7051 (mt-10) cc_final: 0.6484 (mp0) REVERT: SA 50 THR cc_start: 0.8908 (m) cc_final: 0.8476 (p) REVERT: SC 54 LYS cc_start: 0.8331 (tttt) cc_final: 0.7971 (mtpp) REVERT: SD 10 ILE cc_start: 0.9180 (OUTLIER) cc_final: 0.8927 (mp) REVERT: SD 13 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8839 (mp) REVERT: SD 14 GLU cc_start: 0.8313 (tp30) cc_final: 0.7978 (mm-30) REVERT: SD 38 LYS cc_start: 0.8829 (ttmt) cc_final: 0.8598 (ttmm) REVERT: SD 50 THR cc_start: 0.9009 (m) cc_final: 0.8216 (p) REVERT: SD 53 ILE cc_start: 0.9109 (mt) cc_final: 0.8668 (mm) REVERT: SE 37 ASP cc_start: 0.8532 (p0) cc_final: 0.8197 (p0) REVERT: SE 54 LYS cc_start: 0.8233 (tttt) cc_final: 0.7463 (tttm) REVERT: SF 40 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7419 (mt-10) REVERT: SF 54 LYS cc_start: 0.8779 (tttt) cc_final: 0.8498 (tppt) REVERT: SG 69 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7659 (mp0) REVERT: SH 56 ARG cc_start: 0.8796 (ptp-110) cc_final: 0.8414 (ttm110) REVERT: SI 65 HIS cc_start: 0.8894 (OUTLIER) cc_final: 0.8623 (m90) REVERT: SJ 34 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7053 (mp0) REVERT: TA 50 THR cc_start: 0.8883 (m) cc_final: 0.8403 (p) REVERT: TA 53 ILE cc_start: 0.8929 (mt) cc_final: 0.8480 (mm) REVERT: TA 54 LYS cc_start: 0.8579 (tttt) cc_final: 0.8152 (tttp) REVERT: TC 34 GLU cc_start: 0.6680 (mp0) cc_final: 0.6111 (mp0) REVERT: TC 37 ASP cc_start: 0.7917 (p0) cc_final: 0.7507 (p0) REVERT: TC 50 THR cc_start: 0.8354 (m) cc_final: 0.8086 (p) REVERT: TD 13 LEU cc_start: 0.8901 (mt) cc_final: 0.8638 (mp) REVERT: TD 14 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7857 (mm-30) REVERT: TD 38 LYS cc_start: 0.8784 (tttt) cc_final: 0.8358 (tptp) REVERT: TD 50 THR cc_start: 0.9039 (m) cc_final: 0.8275 (p) REVERT: TD 53 ILE cc_start: 0.9184 (mt) cc_final: 0.8789 (mm) REVERT: TD 68 ILE cc_start: 0.8795 (OUTLIER) cc_final: 0.8514 (tt) REVERT: TE 34 GLU cc_start: 0.8172 (mp0) cc_final: 0.7896 (mp0) REVERT: TE 69 GLU cc_start: 0.7261 (tm-30) cc_final: 0.6930 (tm-30) REVERT: TF 40 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7601 (mt-10) REVERT: TG 13 LEU cc_start: 0.8640 (mt) cc_final: 0.8130 (tt) REVERT: TG 34 GLU cc_start: 0.6320 (mp0) cc_final: 0.5795 (mp0) REVERT: TH 15 ASP cc_start: 0.7884 (p0) cc_final: 0.7574 (p0) REVERT: TI 8 VAL cc_start: 0.9637 (OUTLIER) cc_final: 0.9413 (p) REVERT: TJ 34 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6562 (mp0) REVERT: TK 19 VAL cc_start: 0.8754 (t) cc_final: 0.8359 (m) REVERT: UA 50 THR cc_start: 0.8947 (m) cc_final: 0.8537 (p) REVERT: UC 14 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8344 (mm-30) REVERT: UC 38 LYS cc_start: 0.8414 (tptp) cc_final: 0.8155 (tptm) REVERT: UC 54 LYS cc_start: 0.8346 (tttt) cc_final: 0.7940 (mtpp) REVERT: UD 50 THR cc_start: 0.9031 (m) cc_final: 0.8281 (p) REVERT: UD 53 ILE cc_start: 0.9241 (mt) cc_final: 0.8817 (mm) REVERT: UD 68 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8557 (tt) REVERT: UG 13 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8238 (tt) REVERT: UG 38 LYS cc_start: 0.8635 (tttm) cc_final: 0.7992 (tptm) REVERT: UG 40 GLU cc_start: 0.8250 (tt0) cc_final: 0.7976 (tt0) REVERT: UH 56 ARG cc_start: 0.8549 (mtp-110) cc_final: 0.8324 (ptp-110) REVERT: UJ 34 GLU cc_start: 0.7289 (mm-30) cc_final: 0.6961 (mp0) REVERT: VA 40 GLU cc_start: 0.7236 (mt-10) cc_final: 0.6958 (mp0) REVERT: VA 50 THR cc_start: 0.9004 (m) cc_final: 0.8618 (p) REVERT: VA 53 ILE cc_start: 0.9059 (mt) cc_final: 0.8741 (mm) REVERT: VA 54 LYS cc_start: 0.8602 (tttt) cc_final: 0.8142 (tttp) REVERT: VB 60 TYR cc_start: 0.7252 (t80) cc_final: 0.7032 (t80) REVERT: VC 34 GLU cc_start: 0.6761 (mp0) cc_final: 0.6501 (mp0) REVERT: VD 40 GLU cc_start: 0.8480 (mt-10) cc_final: 0.7950 (tt0) REVERT: VD 50 THR cc_start: 0.9040 (m) cc_final: 0.8197 (p) REVERT: VD 53 ILE cc_start: 0.9208 (mt) cc_final: 0.8704 (mm) REVERT: VD 68 ILE cc_start: 0.8844 (OUTLIER) cc_final: 0.8552 (tt) REVERT: VE 69 GLU cc_start: 0.7260 (tm-30) cc_final: 0.6939 (tm-30) REVERT: VF 14 GLU cc_start: 0.8384 (mm-30) cc_final: 0.8162 (mm-30) REVERT: VF 40 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7609 (mt-10) REVERT: VH 54 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8783 (ttpt) REVERT: VI 54 LYS cc_start: 0.8851 (tttt) cc_final: 0.8541 (tttm) REVERT: VJ 34 GLU cc_start: 0.7379 (mm-30) cc_final: 0.6638 (mp0) REVERT: VJ 50 THR cc_start: 0.8813 (m) cc_final: 0.8552 (p) REVERT: WA 49 HIS cc_start: 0.7713 (OUTLIER) cc_final: 0.7219 (m90) REVERT: WA 50 THR cc_start: 0.8973 (m) cc_final: 0.8503 (p) REVERT: WA 53 ILE cc_start: 0.9008 (mt) cc_final: 0.8658 (mm) REVERT: WB 14 GLU cc_start: 0.7555 (pm20) cc_final: 0.7173 (pm20) REVERT: WB 54 LYS cc_start: 0.8690 (tttt) cc_final: 0.8040 (tttp) REVERT: WB 60 TYR cc_start: 0.7321 (t80) cc_final: 0.7043 (t80) REVERT: WC 38 LYS cc_start: 0.8526 (tptp) cc_final: 0.8234 (tptm) REVERT: WD 38 LYS cc_start: 0.8956 (tttm) cc_final: 0.8670 (tptp) REVERT: WD 53 ILE cc_start: 0.9176 (mt) cc_final: 0.8860 (mm) REVERT: WD 68 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8495 (tt) REVERT: WE 54 LYS cc_start: 0.8540 (tttt) cc_final: 0.8234 (ttpt) REVERT: WF 14 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7820 (mm-30) REVERT: WG 58 LYS cc_start: 0.8205 (ttmm) cc_final: 0.7933 (ttmm) REVERT: WH 56 ARG cc_start: 0.8599 (mtp-110) cc_final: 0.8184 (ptp-110) REVERT: WJ 50 THR cc_start: 0.8771 (m) cc_final: 0.8520 (p) REVERT: XA 49 HIS cc_start: 0.7444 (OUTLIER) cc_final: 0.7064 (m90) REVERT: XA 50 THR cc_start: 0.8905 (m) cc_final: 0.8489 (p) REVERT: XB 15 ASP cc_start: 0.7780 (OUTLIER) cc_final: 0.7550 (m-30) REVERT: XB 60 TYR cc_start: 0.7369 (t80) cc_final: 0.7145 (t80) REVERT: XC 34 GLU cc_start: 0.6701 (mp0) cc_final: 0.6445 (mp0) REVERT: XC 38 LYS cc_start: 0.8488 (tptp) cc_final: 0.8283 (tptm) REVERT: XD 13 LEU cc_start: 0.9038 (mt) cc_final: 0.8451 (tt) REVERT: XD 38 LYS cc_start: 0.8835 (tttm) cc_final: 0.8575 (tptm) REVERT: XD 68 ILE cc_start: 0.8770 (OUTLIER) cc_final: 0.8462 (tt) REVERT: XE 42 LEU cc_start: 0.9422 (tp) cc_final: 0.9164 (tt) REVERT: XE 51 SER cc_start: 0.9010 (m) cc_final: 0.8524 (p) REVERT: XE 54 LYS cc_start: 0.8840 (tttt) cc_final: 0.8261 (ttpt) REVERT: XF 54 LYS cc_start: 0.9197 (tttt) cc_final: 0.8937 (tttt) REVERT: XG 13 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8183 (tt) REVERT: XI 14 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.8162 (tp30) REVERT: XI 50 THR cc_start: 0.8117 (p) cc_final: 0.7897 (p) REVERT: XI 54 LYS cc_start: 0.8533 (tttt) cc_final: 0.7751 (tttp) REVERT: XI 65 HIS cc_start: 0.8845 (OUTLIER) cc_final: 0.8470 (m90) REVERT: XJ 34 GLU cc_start: 0.7414 (mm-30) cc_final: 0.6964 (mp0) outliers start: 1142 outliers final: 988 residues processed: 3955 average time/residue: 0.8424 time to fit residues: 5896.2881 Evaluate side-chains 4347 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1067 poor density : 3280 time to evaluate : 9.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 15 ASP Chi-restraints excluded: chain AB residue 47 THR Chi-restraints excluded: chain AB residue 49 HIS Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 41 VAL Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 63 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 47 THR Chi-restraints excluded: chain AD residue 68 ILE Chi-restraints excluded: chain AE residue 8 VAL Chi-restraints excluded: chain AE residue 14 GLU Chi-restraints excluded: chain AE residue 45 GLN Chi-restraints excluded: chain AE residue 68 ILE Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 47 THR Chi-restraints excluded: chain AF residue 49 HIS Chi-restraints excluded: chain AF residue 63 THR Chi-restraints excluded: chain AF residue 67 VAL Chi-restraints excluded: chain AF residue 68 ILE Chi-restraints excluded: chain AG residue 17 VAL Chi-restraints excluded: chain AH residue 8 VAL Chi-restraints excluded: chain AH residue 14 GLU Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AI residue 10 ILE Chi-restraints excluded: chain AI residue 13 LEU Chi-restraints excluded: chain AI residue 48 GLU Chi-restraints excluded: chain AI residue 63 THR Chi-restraints excluded: chain AJ residue 8 VAL Chi-restraints excluded: chain AJ residue 37 ASP Chi-restraints excluded: chain AJ residue 47 THR Chi-restraints excluded: chain AJ residue 61 ILE Chi-restraints excluded: chain AJ residue 63 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 15 ASP Chi-restraints excluded: chain AK residue 47 THR Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 15 ASP Chi-restraints excluded: chain BB residue 47 THR Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 67 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 41 VAL Chi-restraints excluded: chain BD residue 47 THR Chi-restraints excluded: chain BD residue 50 THR Chi-restraints excluded: chain BD residue 68 ILE Chi-restraints excluded: chain BD residue 70 SER Chi-restraints excluded: chain BE residue 8 VAL Chi-restraints excluded: chain BE residue 45 GLN Chi-restraints excluded: chain BE residue 63 THR Chi-restraints excluded: chain BF residue 8 VAL Chi-restraints excluded: chain BF residue 18 ASN Chi-restraints excluded: chain BF residue 63 THR Chi-restraints excluded: chain BF residue 67 VAL Chi-restraints excluded: chain BF residue 70 SER Chi-restraints excluded: chain BG residue 17 VAL Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BH residue 8 VAL Chi-restraints excluded: chain BH residue 14 GLU Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 10 ILE Chi-restraints excluded: chain BI residue 63 THR Chi-restraints excluded: chain BI residue 65 HIS Chi-restraints excluded: chain BJ residue 8 VAL Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 61 ILE Chi-restraints excluded: chain BJ residue 63 THR Chi-restraints excluded: chain BJ residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 15 ASP Chi-restraints excluded: chain BK residue 37 ASP Chi-restraints excluded: chain BK residue 47 THR Chi-restraints excluded: chain CA residue 49 HIS Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 15 ASP Chi-restraints excluded: chain CB residue 18 ASN Chi-restraints excluded: chain CB residue 47 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 41 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 63 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 47 THR Chi-restraints excluded: chain CD residue 68 ILE Chi-restraints excluded: chain CE residue 8 VAL Chi-restraints excluded: chain CE residue 14 GLU Chi-restraints excluded: chain CE residue 15 ASP Chi-restraints excluded: chain CE residue 45 GLN Chi-restraints excluded: chain CE residue 63 THR Chi-restraints excluded: chain CF residue 8 VAL Chi-restraints excluded: chain CF residue 18 ASN Chi-restraints excluded: chain CF residue 47 THR Chi-restraints excluded: chain CF residue 49 HIS Chi-restraints excluded: chain CF residue 63 THR Chi-restraints excluded: chain CF residue 67 VAL Chi-restraints excluded: chain CF residue 68 ILE Chi-restraints excluded: chain CF residue 70 SER Chi-restraints excluded: chain CG residue 17 VAL Chi-restraints excluded: chain CG residue 38 LYS Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CG residue 61 ILE Chi-restraints excluded: chain CH residue 14 GLU Chi-restraints excluded: chain CH residue 41 VAL Chi-restraints excluded: chain CH residue 49 HIS Chi-restraints excluded: chain CH residue 71 GLU Chi-restraints excluded: chain CI residue 10 ILE Chi-restraints excluded: chain CI residue 13 LEU Chi-restraints excluded: chain CI residue 61 ILE Chi-restraints excluded: chain CI residue 63 THR Chi-restraints excluded: chain CI residue 65 HIS Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 37 ASP Chi-restraints excluded: chain CJ residue 47 THR Chi-restraints excluded: chain CJ residue 61 ILE Chi-restraints excluded: chain CJ residue 63 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 15 ASP Chi-restraints excluded: chain CK residue 47 THR Chi-restraints excluded: chain DB residue 47 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 63 THR Chi-restraints excluded: chain DC residue 67 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 41 VAL Chi-restraints excluded: chain DD residue 47 THR Chi-restraints excluded: chain DD residue 49 HIS Chi-restraints excluded: chain DD residue 68 ILE Chi-restraints excluded: chain DD residue 70 SER Chi-restraints excluded: chain DE residue 8 VAL Chi-restraints excluded: chain DE residue 13 LEU Chi-restraints excluded: chain DE residue 45 GLN Chi-restraints excluded: chain DE residue 63 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DF residue 37 ASP Chi-restraints excluded: chain DF residue 47 THR Chi-restraints excluded: chain DF residue 49 HIS Chi-restraints excluded: chain DF residue 54 LYS Chi-restraints excluded: chain DF residue 63 THR Chi-restraints excluded: chain DF residue 67 VAL Chi-restraints excluded: chain DF residue 68 ILE Chi-restraints excluded: chain DF residue 70 SER Chi-restraints excluded: chain DG residue 13 LEU Chi-restraints excluded: chain DG residue 17 VAL Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DG residue 61 ILE Chi-restraints excluded: chain DH residue 13 LEU Chi-restraints excluded: chain DH residue 14 GLU Chi-restraints excluded: chain DH residue 17 VAL Chi-restraints excluded: chain DH residue 47 THR Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DI residue 10 ILE Chi-restraints excluded: chain DI residue 13 LEU Chi-restraints excluded: chain DI residue 47 THR Chi-restraints excluded: chain DI residue 48 GLU Chi-restraints excluded: chain DI residue 61 ILE Chi-restraints excluded: chain DI residue 63 THR Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 61 ILE Chi-restraints excluded: chain DJ residue 63 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 15 ASP Chi-restraints excluded: chain DK residue 47 THR Chi-restraints excluded: chain EA residue 49 HIS Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 47 THR Chi-restraints excluded: chain EB residue 49 HIS Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 41 VAL Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 63 THR Chi-restraints excluded: chain EC residue 67 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 47 THR Chi-restraints excluded: chain ED residue 68 ILE Chi-restraints excluded: chain EE residue 8 VAL Chi-restraints excluded: chain EE residue 14 GLU Chi-restraints excluded: chain EE residue 45 GLN Chi-restraints excluded: chain EE residue 63 THR Chi-restraints excluded: chain EF residue 47 THR Chi-restraints excluded: chain EF residue 49 HIS Chi-restraints excluded: chain EF residue 63 THR Chi-restraints excluded: chain EF residue 67 VAL Chi-restraints excluded: chain EF residue 68 ILE Chi-restraints excluded: chain EF residue 70 SER Chi-restraints excluded: chain EG residue 13 LEU Chi-restraints excluded: chain EG residue 17 VAL Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EH residue 14 GLU Chi-restraints excluded: chain EH residue 49 HIS Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 13 LEU Chi-restraints excluded: chain EI residue 48 GLU Chi-restraints excluded: chain EI residue 63 THR Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 61 ILE Chi-restraints excluded: chain EJ residue 63 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 15 ASP Chi-restraints excluded: chain EK residue 37 ASP Chi-restraints excluded: chain EK residue 47 THR Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 15 ASP Chi-restraints excluded: chain FB residue 47 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 41 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 63 THR Chi-restraints excluded: chain FC residue 67 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 47 THR Chi-restraints excluded: chain FD residue 68 ILE Chi-restraints excluded: chain FE residue 8 VAL Chi-restraints excluded: chain FE residue 14 GLU Chi-restraints excluded: chain FE residue 45 GLN Chi-restraints excluded: chain FE residue 63 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 18 ASN Chi-restraints excluded: chain FF residue 49 HIS Chi-restraints excluded: chain FF residue 63 THR Chi-restraints excluded: chain FF residue 67 VAL Chi-restraints excluded: chain FF residue 68 ILE Chi-restraints excluded: chain FF residue 70 SER Chi-restraints excluded: chain FG residue 38 LYS Chi-restraints excluded: chain FG residue 49 HIS Chi-restraints excluded: chain FG residue 61 ILE Chi-restraints excluded: chain FG residue 69 GLU Chi-restraints excluded: chain FH residue 14 GLU Chi-restraints excluded: chain FH residue 49 HIS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 8 VAL Chi-restraints excluded: chain FI residue 10 ILE Chi-restraints excluded: chain FI residue 13 LEU Chi-restraints excluded: chain FI residue 47 THR Chi-restraints excluded: chain FI residue 48 GLU Chi-restraints excluded: chain FI residue 61 ILE Chi-restraints excluded: chain FI residue 63 THR Chi-restraints excluded: chain FI residue 65 HIS Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 37 ASP Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 63 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 19 VAL Chi-restraints excluded: chain FK residue 47 THR Chi-restraints excluded: chain FK residue 48 GLU Chi-restraints excluded: chain FK residue 49 HIS Chi-restraints excluded: chain GA residue 54 LYS Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 15 ASP Chi-restraints excluded: chain GB residue 47 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 41 VAL Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 63 THR Chi-restraints excluded: chain GC residue 67 VAL Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 47 THR Chi-restraints excluded: chain GD residue 68 ILE Chi-restraints excluded: chain GE residue 8 VAL Chi-restraints excluded: chain GE residue 14 GLU Chi-restraints excluded: chain GE residue 45 GLN Chi-restraints excluded: chain GE residue 63 THR Chi-restraints excluded: chain GE residue 68 ILE Chi-restraints excluded: chain GF residue 8 VAL Chi-restraints excluded: chain GF residue 47 THR Chi-restraints excluded: chain GF residue 49 HIS Chi-restraints excluded: chain GF residue 63 THR Chi-restraints excluded: chain GF residue 67 VAL Chi-restraints excluded: chain GF residue 68 ILE Chi-restraints excluded: chain GF residue 70 SER Chi-restraints excluded: chain GG residue 13 LEU Chi-restraints excluded: chain GG residue 17 VAL Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GG residue 61 ILE Chi-restraints excluded: chain GH residue 17 VAL Chi-restraints excluded: chain GH residue 41 VAL Chi-restraints excluded: chain GH residue 49 HIS Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 10 ILE Chi-restraints excluded: chain GI residue 13 LEU Chi-restraints excluded: chain GI residue 42 LEU Chi-restraints excluded: chain GI residue 47 THR Chi-restraints excluded: chain GI residue 48 GLU Chi-restraints excluded: chain GI residue 63 THR Chi-restraints excluded: chain GI residue 65 HIS Chi-restraints excluded: chain GJ residue 37 ASP Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 61 ILE Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 15 ASP Chi-restraints excluded: chain GK residue 37 ASP Chi-restraints excluded: chain GK residue 54 LYS Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 47 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 41 VAL Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 63 THR Chi-restraints excluded: chain HC residue 67 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 47 THR Chi-restraints excluded: chain HD residue 49 HIS Chi-restraints excluded: chain HD residue 68 ILE Chi-restraints excluded: chain HE residue 8 VAL Chi-restraints excluded: chain HE residue 13 LEU Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HE residue 68 ILE Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 18 ASN Chi-restraints excluded: chain HF residue 47 THR Chi-restraints excluded: chain HF residue 49 HIS Chi-restraints excluded: chain HF residue 63 THR Chi-restraints excluded: chain HF residue 67 VAL Chi-restraints excluded: chain HF residue 68 ILE Chi-restraints excluded: chain HG residue 17 VAL Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HH residue 14 GLU Chi-restraints excluded: chain HH residue 40 GLU Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HI residue 10 ILE Chi-restraints excluded: chain HI residue 13 LEU Chi-restraints excluded: chain HI residue 48 GLU Chi-restraints excluded: chain HI residue 63 THR Chi-restraints excluded: chain HI residue 65 HIS Chi-restraints excluded: chain HJ residue 8 VAL Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 63 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 15 ASP Chi-restraints excluded: chain HK residue 49 HIS Chi-restraints excluded: chain HK residue 54 LYS Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 15 ASP Chi-restraints excluded: chain IB residue 47 THR Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 47 THR Chi-restraints excluded: chain ID residue 68 ILE Chi-restraints excluded: chain ID residue 70 SER Chi-restraints excluded: chain IE residue 14 GLU Chi-restraints excluded: chain IE residue 45 GLN Chi-restraints excluded: chain IE residue 68 ILE Chi-restraints excluded: chain IF residue 8 VAL Chi-restraints excluded: chain IF residue 18 ASN Chi-restraints excluded: chain IF residue 37 ASP Chi-restraints excluded: chain IF residue 47 THR Chi-restraints excluded: chain IF residue 63 THR Chi-restraints excluded: chain IF residue 70 SER Chi-restraints excluded: chain IG residue 17 VAL Chi-restraints excluded: chain IG residue 47 THR Chi-restraints excluded: chain IG residue 61 ILE Chi-restraints excluded: chain IG residue 69 GLU Chi-restraints excluded: chain IH residue 15 ASP Chi-restraints excluded: chain IH residue 49 HIS Chi-restraints excluded: chain IH residue 61 ILE Chi-restraints excluded: chain II residue 10 ILE Chi-restraints excluded: chain II residue 13 LEU Chi-restraints excluded: chain II residue 47 THR Chi-restraints excluded: chain II residue 48 GLU Chi-restraints excluded: chain II residue 61 ILE Chi-restraints excluded: chain II residue 63 THR Chi-restraints excluded: chain II residue 65 HIS Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 37 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 61 ILE Chi-restraints excluded: chain IJ residue 63 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 15 ASP Chi-restraints excluded: chain IK residue 49 HIS Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 15 ASP Chi-restraints excluded: chain JB residue 47 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 63 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 47 THR Chi-restraints excluded: chain JD residue 49 HIS Chi-restraints excluded: chain JD residue 68 ILE Chi-restraints excluded: chain JD residue 70 SER Chi-restraints excluded: chain JE residue 8 VAL Chi-restraints excluded: chain JE residue 14 GLU Chi-restraints excluded: chain JE residue 45 GLN Chi-restraints excluded: chain JE residue 63 THR Chi-restraints excluded: chain JF residue 8 VAL Chi-restraints excluded: chain JF residue 18 ASN Chi-restraints excluded: chain JF residue 47 THR Chi-restraints excluded: chain JF residue 49 HIS Chi-restraints excluded: chain JF residue 63 THR Chi-restraints excluded: chain JF residue 67 VAL Chi-restraints excluded: chain JF residue 68 ILE Chi-restraints excluded: chain JG residue 9 VAL Chi-restraints excluded: chain JG residue 17 VAL Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 14 GLU Chi-restraints excluded: chain JH residue 49 HIS Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 10 ILE Chi-restraints excluded: chain JI residue 13 LEU Chi-restraints excluded: chain JI residue 47 THR Chi-restraints excluded: chain JI residue 48 GLU Chi-restraints excluded: chain JI residue 63 THR Chi-restraints excluded: chain JI residue 65 HIS Chi-restraints excluded: chain JJ residue 8 VAL Chi-restraints excluded: chain JJ residue 37 ASP Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 61 ILE Chi-restraints excluded: chain JJ residue 63 THR Chi-restraints excluded: chain JJ residue 67 VAL Chi-restraints excluded: chain JK residue 15 ASP Chi-restraints excluded: chain JK residue 49 HIS Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 15 ASP Chi-restraints excluded: chain KB residue 18 ASN Chi-restraints excluded: chain KB residue 47 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 41 VAL Chi-restraints excluded: chain KC residue 47 THR Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KC residue 63 THR Chi-restraints excluded: chain KC residue 67 VAL Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 50 THR Chi-restraints excluded: chain KD residue 68 ILE Chi-restraints excluded: chain KE residue 8 VAL Chi-restraints excluded: chain KE residue 14 GLU Chi-restraints excluded: chain KE residue 45 GLN Chi-restraints excluded: chain KE residue 63 THR Chi-restraints excluded: chain KF residue 8 VAL Chi-restraints excluded: chain KF residue 37 ASP Chi-restraints excluded: chain KF residue 47 THR Chi-restraints excluded: chain KF residue 49 HIS Chi-restraints excluded: chain KF residue 63 THR Chi-restraints excluded: chain KF residue 67 VAL Chi-restraints excluded: chain KF residue 70 SER Chi-restraints excluded: chain KG residue 17 VAL Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KG residue 61 ILE Chi-restraints excluded: chain KH residue 14 GLU Chi-restraints excluded: chain KH residue 49 HIS Chi-restraints excluded: chain KH residue 50 THR Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 10 ILE Chi-restraints excluded: chain KI residue 13 LEU Chi-restraints excluded: chain KI residue 47 THR Chi-restraints excluded: chain KI residue 48 GLU Chi-restraints excluded: chain KI residue 61 ILE Chi-restraints excluded: chain KI residue 63 THR Chi-restraints excluded: chain KJ residue 37 ASP Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 61 ILE Chi-restraints excluded: chain KJ residue 63 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 15 ASP Chi-restraints excluded: chain KK residue 37 ASP Chi-restraints excluded: chain KK residue 47 THR Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 47 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 41 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 67 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 68 ILE Chi-restraints excluded: chain LE residue 8 VAL Chi-restraints excluded: chain LE residue 14 GLU Chi-restraints excluded: chain LE residue 36 LEU Chi-restraints excluded: chain LE residue 45 GLN Chi-restraints excluded: chain LE residue 63 THR Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 18 ASN Chi-restraints excluded: chain LF residue 63 THR Chi-restraints excluded: chain LF residue 67 VAL Chi-restraints excluded: chain LF residue 68 ILE Chi-restraints excluded: chain LF residue 70 SER Chi-restraints excluded: chain LG residue 13 LEU Chi-restraints excluded: chain LG residue 38 LYS Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 49 HIS Chi-restraints excluded: chain LH residue 14 GLU Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LI residue 13 LEU Chi-restraints excluded: chain LI residue 47 THR Chi-restraints excluded: chain LI residue 48 GLU Chi-restraints excluded: chain LI residue 63 THR Chi-restraints excluded: chain LJ residue 8 VAL Chi-restraints excluded: chain LJ residue 37 ASP Chi-restraints excluded: chain LJ residue 47 THR Chi-restraints excluded: chain LJ residue 63 THR Chi-restraints excluded: chain LJ residue 67 VAL Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 37 ASP Chi-restraints excluded: chain LK residue 47 THR Chi-restraints excluded: chain LK residue 49 HIS Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 47 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 63 THR Chi-restraints excluded: chain MC residue 67 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 47 THR Chi-restraints excluded: chain MD residue 68 ILE Chi-restraints excluded: chain MD residue 70 SER Chi-restraints excluded: chain ME residue 8 VAL Chi-restraints excluded: chain ME residue 14 GLU Chi-restraints excluded: chain ME residue 45 GLN Chi-restraints excluded: chain ME residue 63 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 18 ASN Chi-restraints excluded: chain MF residue 37 ASP Chi-restraints excluded: chain MF residue 63 THR Chi-restraints excluded: chain MF residue 67 VAL Chi-restraints excluded: chain MF residue 68 ILE Chi-restraints excluded: chain MG residue 13 LEU Chi-restraints excluded: chain MG residue 17 VAL Chi-restraints excluded: chain MG residue 49 HIS Chi-restraints excluded: chain MG residue 61 ILE Chi-restraints excluded: chain MG residue 69 GLU Chi-restraints excluded: chain MH residue 8 VAL Chi-restraints excluded: chain MH residue 14 GLU Chi-restraints excluded: chain MH residue 41 VAL Chi-restraints excluded: chain MH residue 49 HIS Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 10 ILE Chi-restraints excluded: chain MI residue 13 LEU Chi-restraints excluded: chain MI residue 47 THR Chi-restraints excluded: chain MI residue 61 ILE Chi-restraints excluded: chain MI residue 63 THR Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 37 ASP Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 15 ASP Chi-restraints excluded: chain MK residue 37 ASP Chi-restraints excluded: chain MK residue 47 THR Chi-restraints excluded: chain MK residue 49 HIS Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 47 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 41 VAL Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 49 HIS Chi-restraints excluded: chain NC residue 67 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 38 LYS Chi-restraints excluded: chain ND residue 40 GLU Chi-restraints excluded: chain ND residue 47 THR Chi-restraints excluded: chain ND residue 49 HIS Chi-restraints excluded: chain ND residue 68 ILE Chi-restraints excluded: chain NE residue 8 VAL Chi-restraints excluded: chain NE residue 13 LEU Chi-restraints excluded: chain NE residue 45 GLN Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 8 VAL Chi-restraints excluded: chain NF residue 47 THR Chi-restraints excluded: chain NF residue 49 HIS Chi-restraints excluded: chain NF residue 63 THR Chi-restraints excluded: chain NF residue 67 VAL Chi-restraints excluded: chain NF residue 70 SER Chi-restraints excluded: chain NG residue 17 VAL Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 49 HIS Chi-restraints excluded: chain NG residue 61 ILE Chi-restraints excluded: chain NG residue 69 GLU Chi-restraints excluded: chain NH residue 14 GLU Chi-restraints excluded: chain NH residue 49 HIS Chi-restraints excluded: chain NI residue 10 ILE Chi-restraints excluded: chain NI residue 13 LEU Chi-restraints excluded: chain NI residue 47 THR Chi-restraints excluded: chain NI residue 48 GLU Chi-restraints excluded: chain NI residue 54 LYS Chi-restraints excluded: chain NI residue 61 ILE Chi-restraints excluded: chain NI residue 63 THR Chi-restraints excluded: chain NI residue 65 HIS Chi-restraints excluded: chain NJ residue 8 VAL Chi-restraints excluded: chain NJ residue 37 ASP Chi-restraints excluded: chain NJ residue 47 THR Chi-restraints excluded: chain NJ residue 61 ILE Chi-restraints excluded: chain NJ residue 63 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 15 ASP Chi-restraints excluded: chain NK residue 47 THR Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 47 THR Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 67 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 47 THR Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 51 SER Chi-restraints excluded: chain OD residue 68 ILE Chi-restraints excluded: chain OD residue 70 SER Chi-restraints excluded: chain OE residue 13 LEU Chi-restraints excluded: chain OE residue 45 GLN Chi-restraints excluded: chain OE residue 63 THR Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OF residue 47 THR Chi-restraints excluded: chain OF residue 49 HIS Chi-restraints excluded: chain OF residue 63 THR Chi-restraints excluded: chain OF residue 67 VAL Chi-restraints excluded: chain OF residue 70 SER Chi-restraints excluded: chain OG residue 17 VAL Chi-restraints excluded: chain OG residue 47 THR Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OG residue 61 ILE Chi-restraints excluded: chain OG residue 69 GLU Chi-restraints excluded: chain OH residue 49 HIS Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 10 ILE Chi-restraints excluded: chain OI residue 13 LEU Chi-restraints excluded: chain OI residue 48 GLU Chi-restraints excluded: chain OI residue 63 THR Chi-restraints excluded: chain OI residue 65 HIS Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 47 THR Chi-restraints excluded: chain OJ residue 63 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 15 ASP Chi-restraints excluded: chain OK residue 37 ASP Chi-restraints excluded: chain OK residue 47 THR Chi-restraints excluded: chain PA residue 49 HIS Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 47 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PC residue 67 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 68 ILE Chi-restraints excluded: chain PD residue 70 SER Chi-restraints excluded: chain PE residue 8 VAL Chi-restraints excluded: chain PE residue 63 THR Chi-restraints excluded: chain PF residue 8 VAL Chi-restraints excluded: chain PF residue 18 ASN Chi-restraints excluded: chain PF residue 37 ASP Chi-restraints excluded: chain PF residue 47 THR Chi-restraints excluded: chain PF residue 49 HIS Chi-restraints excluded: chain PF residue 63 THR Chi-restraints excluded: chain PF residue 67 VAL Chi-restraints excluded: chain PF residue 68 ILE Chi-restraints excluded: chain PF residue 70 SER Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 61 ILE Chi-restraints excluded: chain PG residue 69 GLU Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 49 HIS Chi-restraints excluded: chain PH residue 50 THR Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 10 ILE Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PI residue 47 THR Chi-restraints excluded: chain PI residue 63 THR Chi-restraints excluded: chain PI residue 67 VAL Chi-restraints excluded: chain PJ residue 8 VAL Chi-restraints excluded: chain PJ residue 37 ASP Chi-restraints excluded: chain PJ residue 47 THR Chi-restraints excluded: chain PJ residue 61 ILE Chi-restraints excluded: chain PJ residue 63 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 15 ASP Chi-restraints excluded: chain PK residue 47 THR Chi-restraints excluded: chain PK residue 49 HIS Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 15 ASP Chi-restraints excluded: chain QB residue 47 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 41 VAL Chi-restraints excluded: chain QC residue 47 THR Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 63 THR Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 47 THR Chi-restraints excluded: chain QD residue 50 THR Chi-restraints excluded: chain QD residue 68 ILE Chi-restraints excluded: chain QE residue 14 GLU Chi-restraints excluded: chain QE residue 45 GLN Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 63 THR Chi-restraints excluded: chain QF residue 67 VAL Chi-restraints excluded: chain QF residue 68 ILE Chi-restraints excluded: chain QF residue 70 SER Chi-restraints excluded: chain QG residue 17 VAL Chi-restraints excluded: chain QG residue 41 VAL Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 61 ILE Chi-restraints excluded: chain QG residue 69 GLU Chi-restraints excluded: chain QH residue 49 HIS Chi-restraints excluded: chain QI residue 10 ILE Chi-restraints excluded: chain QI residue 13 LEU Chi-restraints excluded: chain QI residue 48 GLU Chi-restraints excluded: chain QI residue 63 THR Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 47 THR Chi-restraints excluded: chain QJ residue 67 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 37 ASP Chi-restraints excluded: chain QK residue 47 THR Chi-restraints excluded: chain QK residue 49 HIS Chi-restraints excluded: chain RA residue 49 HIS Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 47 THR Chi-restraints excluded: chain RB residue 62 GLN Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 47 THR Chi-restraints excluded: chain RC residue 63 THR Chi-restraints excluded: chain RC residue 67 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 38 LYS Chi-restraints excluded: chain RD residue 41 VAL Chi-restraints excluded: chain RD residue 47 THR Chi-restraints excluded: chain RD residue 68 ILE Chi-restraints excluded: chain RD residue 70 SER Chi-restraints excluded: chain RE residue 8 VAL Chi-restraints excluded: chain RE residue 13 LEU Chi-restraints excluded: chain RE residue 14 GLU Chi-restraints excluded: chain RE residue 45 GLN Chi-restraints excluded: chain RE residue 63 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RF residue 18 ASN Chi-restraints excluded: chain RF residue 37 ASP Chi-restraints excluded: chain RF residue 63 THR Chi-restraints excluded: chain RF residue 67 VAL Chi-restraints excluded: chain RF residue 68 ILE Chi-restraints excluded: chain RF residue 70 SER Chi-restraints excluded: chain RG residue 17 VAL Chi-restraints excluded: chain RG residue 38 LYS Chi-restraints excluded: chain RG residue 49 HIS Chi-restraints excluded: chain RG residue 61 ILE Chi-restraints excluded: chain RG residue 69 GLU Chi-restraints excluded: chain RH residue 8 VAL Chi-restraints excluded: chain RH residue 14 GLU Chi-restraints excluded: chain RH residue 49 HIS Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RI residue 48 GLU Chi-restraints excluded: chain RI residue 63 THR Chi-restraints excluded: chain RI residue 67 VAL Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 61 ILE Chi-restraints excluded: chain RJ residue 63 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 49 HIS Chi-restraints excluded: chain RK residue 70 SER Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 47 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 47 THR Chi-restraints excluded: chain SC residue 63 THR Chi-restraints excluded: chain SC residue 67 VAL Chi-restraints excluded: chain SD residue 10 ILE Chi-restraints excluded: chain SD residue 13 LEU Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 41 VAL Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 68 ILE Chi-restraints excluded: chain SD residue 70 SER Chi-restraints excluded: chain SE residue 8 VAL Chi-restraints excluded: chain SE residue 14 GLU Chi-restraints excluded: chain SE residue 40 GLU Chi-restraints excluded: chain SE residue 45 GLN Chi-restraints excluded: chain SE residue 63 THR Chi-restraints excluded: chain SF residue 8 VAL Chi-restraints excluded: chain SF residue 37 ASP Chi-restraints excluded: chain SF residue 47 THR Chi-restraints excluded: chain SF residue 63 THR Chi-restraints excluded: chain SF residue 70 SER Chi-restraints excluded: chain SG residue 38 LYS Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 61 ILE Chi-restraints excluded: chain SG residue 69 GLU Chi-restraints excluded: chain SH residue 41 VAL Chi-restraints excluded: chain SH residue 49 HIS Chi-restraints excluded: chain SH residue 50 THR Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 8 VAL Chi-restraints excluded: chain SI residue 10 ILE Chi-restraints excluded: chain SI residue 13 LEU Chi-restraints excluded: chain SI residue 47 THR Chi-restraints excluded: chain SI residue 48 GLU Chi-restraints excluded: chain SI residue 61 ILE Chi-restraints excluded: chain SI residue 65 HIS Chi-restraints excluded: chain SI residue 67 VAL Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SJ residue 37 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 61 ILE Chi-restraints excluded: chain SJ residue 63 THR Chi-restraints excluded: chain SJ residue 67 VAL Chi-restraints excluded: chain SK residue 15 ASP Chi-restraints excluded: chain SK residue 47 THR Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 47 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 41 VAL Chi-restraints excluded: chain TC residue 47 THR Chi-restraints excluded: chain TC residue 63 THR Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 47 THR Chi-restraints excluded: chain TD residue 68 ILE Chi-restraints excluded: chain TE residue 8 VAL Chi-restraints excluded: chain TE residue 13 LEU Chi-restraints excluded: chain TE residue 45 GLN Chi-restraints excluded: chain TE residue 63 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 51 SER Chi-restraints excluded: chain TF residue 63 THR Chi-restraints excluded: chain TF residue 67 VAL Chi-restraints excluded: chain TF residue 68 ILE Chi-restraints excluded: chain TG residue 17 VAL Chi-restraints excluded: chain TG residue 41 VAL Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TG residue 61 ILE Chi-restraints excluded: chain TH residue 8 VAL Chi-restraints excluded: chain TH residue 9 VAL Chi-restraints excluded: chain TH residue 14 GLU Chi-restraints excluded: chain TH residue 41 VAL Chi-restraints excluded: chain TH residue 47 THR Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 8 VAL Chi-restraints excluded: chain TI residue 10 ILE Chi-restraints excluded: chain TI residue 13 LEU Chi-restraints excluded: chain TI residue 47 THR Chi-restraints excluded: chain TI residue 48 GLU Chi-restraints excluded: chain TI residue 61 ILE Chi-restraints excluded: chain TI residue 67 VAL Chi-restraints excluded: chain TJ residue 37 ASP Chi-restraints excluded: chain TJ residue 47 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 15 ASP Chi-restraints excluded: chain TK residue 37 ASP Chi-restraints excluded: chain TK residue 47 THR Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 15 ASP Chi-restraints excluded: chain UB residue 47 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UC residue 63 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 68 ILE Chi-restraints excluded: chain UD residue 70 SER Chi-restraints excluded: chain UE residue 8 VAL Chi-restraints excluded: chain UE residue 14 GLU Chi-restraints excluded: chain UE residue 36 LEU Chi-restraints excluded: chain UE residue 45 GLN Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 8 VAL Chi-restraints excluded: chain UF residue 18 ASN Chi-restraints excluded: chain UF residue 47 THR Chi-restraints excluded: chain UF residue 49 HIS Chi-restraints excluded: chain UF residue 63 THR Chi-restraints excluded: chain UG residue 13 LEU Chi-restraints excluded: chain UG residue 17 VAL Chi-restraints excluded: chain UG residue 49 HIS Chi-restraints excluded: chain UH residue 8 VAL Chi-restraints excluded: chain UH residue 13 LEU Chi-restraints excluded: chain UH residue 17 VAL Chi-restraints excluded: chain UH residue 47 THR Chi-restraints excluded: chain UH residue 49 HIS Chi-restraints excluded: chain UI residue 8 VAL Chi-restraints excluded: chain UI residue 10 ILE Chi-restraints excluded: chain UI residue 13 LEU Chi-restraints excluded: chain UI residue 47 THR Chi-restraints excluded: chain UI residue 48 GLU Chi-restraints excluded: chain UI residue 61 ILE Chi-restraints excluded: chain UJ residue 8 VAL Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 37 ASP Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 61 ILE Chi-restraints excluded: chain UJ residue 63 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 15 ASP Chi-restraints excluded: chain UK residue 47 THR Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 47 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 41 VAL Chi-restraints excluded: chain VC residue 47 THR Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 63 THR Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 41 VAL Chi-restraints excluded: chain VD residue 47 THR Chi-restraints excluded: chain VD residue 49 HIS Chi-restraints excluded: chain VD residue 68 ILE Chi-restraints excluded: chain VE residue 8 VAL Chi-restraints excluded: chain VE residue 14 GLU Chi-restraints excluded: chain VE residue 63 THR Chi-restraints excluded: chain VF residue 18 ASN Chi-restraints excluded: chain VF residue 47 THR Chi-restraints excluded: chain VF residue 49 HIS Chi-restraints excluded: chain VF residue 63 THR Chi-restraints excluded: chain VF residue 67 VAL Chi-restraints excluded: chain VF residue 68 ILE Chi-restraints excluded: chain VF residue 70 SER Chi-restraints excluded: chain VG residue 17 VAL Chi-restraints excluded: chain VG residue 49 HIS Chi-restraints excluded: chain VG residue 61 ILE Chi-restraints excluded: chain VG residue 69 GLU Chi-restraints excluded: chain VH residue 8 VAL Chi-restraints excluded: chain VH residue 14 GLU Chi-restraints excluded: chain VH residue 49 HIS Chi-restraints excluded: chain VH residue 54 LYS Chi-restraints excluded: chain VI residue 13 LEU Chi-restraints excluded: chain VI residue 47 THR Chi-restraints excluded: chain VI residue 48 GLU Chi-restraints excluded: chain VI residue 63 THR Chi-restraints excluded: chain VJ residue 8 VAL Chi-restraints excluded: chain VJ residue 37 ASP Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 63 THR Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 47 THR Chi-restraints excluded: chain VK residue 49 HIS Chi-restraints excluded: chain VK residue 70 SER Chi-restraints excluded: chain WA residue 49 HIS Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 47 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 15 ASP Chi-restraints excluded: chain WC residue 41 VAL Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 49 HIS Chi-restraints excluded: chain WC residue 63 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 47 THR Chi-restraints excluded: chain WD residue 68 ILE Chi-restraints excluded: chain WE residue 8 VAL Chi-restraints excluded: chain WE residue 45 GLN Chi-restraints excluded: chain WE residue 63 THR Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 47 THR Chi-restraints excluded: chain WF residue 49 HIS Chi-restraints excluded: chain WF residue 63 THR Chi-restraints excluded: chain WF residue 67 VAL Chi-restraints excluded: chain WF residue 68 ILE Chi-restraints excluded: chain WG residue 17 VAL Chi-restraints excluded: chain WG residue 49 HIS Chi-restraints excluded: chain WH residue 17 VAL Chi-restraints excluded: chain WH residue 47 THR Chi-restraints excluded: chain WH residue 49 HIS Chi-restraints excluded: chain WI residue 8 VAL Chi-restraints excluded: chain WI residue 13 LEU Chi-restraints excluded: chain WI residue 47 THR Chi-restraints excluded: chain WI residue 48 GLU Chi-restraints excluded: chain WI residue 61 ILE Chi-restraints excluded: chain WI residue 63 THR Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 61 ILE Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 15 ASP Chi-restraints excluded: chain WK residue 47 THR Chi-restraints excluded: chain XA residue 49 HIS Chi-restraints excluded: chain XA residue 61 ILE Chi-restraints excluded: chain XA residue 63 THR Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 15 ASP Chi-restraints excluded: chain XB residue 47 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 41 VAL Chi-restraints excluded: chain XC residue 47 THR Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 63 THR Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 68 ILE Chi-restraints excluded: chain XE residue 8 VAL Chi-restraints excluded: chain XE residue 14 GLU Chi-restraints excluded: chain XE residue 45 GLN Chi-restraints excluded: chain XE residue 63 THR Chi-restraints excluded: chain XE residue 68 ILE Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 18 ASN Chi-restraints excluded: chain XF residue 47 THR Chi-restraints excluded: chain XF residue 49 HIS Chi-restraints excluded: chain XF residue 67 VAL Chi-restraints excluded: chain XF residue 68 ILE Chi-restraints excluded: chain XG residue 9 VAL Chi-restraints excluded: chain XG residue 13 LEU Chi-restraints excluded: chain XG residue 17 VAL Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 49 HIS Chi-restraints excluded: chain XG residue 61 ILE Chi-restraints excluded: chain XH residue 8 VAL Chi-restraints excluded: chain XH residue 13 LEU Chi-restraints excluded: chain XH residue 14 GLU Chi-restraints excluded: chain XH residue 37 ASP Chi-restraints excluded: chain XH residue 41 VAL Chi-restraints excluded: chain XH residue 49 HIS Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 10 ILE Chi-restraints excluded: chain XI residue 13 LEU Chi-restraints excluded: chain XI residue 14 GLU Chi-restraints excluded: chain XI residue 47 THR Chi-restraints excluded: chain XI residue 61 ILE Chi-restraints excluded: chain XI residue 63 THR Chi-restraints excluded: chain XI residue 65 HIS Chi-restraints excluded: chain XI residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XJ residue 37 ASP Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 61 ILE Chi-restraints excluded: chain XJ residue 63 THR Chi-restraints excluded: chain XJ residue 67 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 37 ASP Chi-restraints excluded: chain XK residue 47 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 0.3980 chunk 1115 optimal weight: 5.9990 chunk 320 optimal weight: 8.9990 chunk 965 optimal weight: 6.9990 chunk 154 optimal weight: 7.9990 chunk 291 optimal weight: 9.9990 chunk 1048 optimal weight: 10.0000 chunk 438 optimal weight: 0.9980 chunk 1077 optimal weight: 9.9990 chunk 132 optimal weight: 0.9980 chunk 193 optimal weight: 6.9990 overall best weight: 3.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 49 HIS AB 62 GLN AI 62 GLN BG 49 HIS CG 49 HIS CI 62 GLN EB 49 HIS EC 49 HIS EI 62 GLN GA 62 GLN GC 49 HIS GI 62 GLN HB 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN JG 49 HIS JI 62 GLN KG 49 HIS KI 62 GLN LC 49 HIS MC 49 HIS NI 62 GLN PG 49 HIS QG 49 HIS QI 62 GLN SG 49 HIS SI 62 GLN VJ 62 GLN WA 62 GLN XI 62 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.140163 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3744 r_free = 0.3744 target = 0.115999 restraints weight = 56849.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.117042 restraints weight = 48481.687| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.117831 restraints weight = 42624.220| |-----------------------------------------------------------------------------| r_work (final): 0.3675 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.5704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 110880 Z= 0.253 Angle : 0.574 7.703 148896 Z= 0.308 Chirality : 0.051 0.164 18216 Planarity : 0.002 0.037 18744 Dihedral : 4.365 19.770 14520 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 8.61 % Allowed : 29.03 % Favored : 62.36 % 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: -1.39 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.63 (0.05), residues: 10032 loop : -1.33 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISAB 49 PHE 0.025 0.002 PHEKE 7 TYR 0.027 0.004 TYRMK 60 ARG 0.011 0.000 ARGCK 56 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 71859.60 seconds wall clock time: 1229 minutes 27.53 seconds (73767.53 seconds total)