Starting phenix.real_space_refine on Sun Feb 18 00:18:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qz9_4684/02_2024/6qz9_4684.pdb" } resolution = 3.3 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= 0.025 sd= 0.514 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: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 45384 2.51 5 N 11892 2.21 5 O 14148 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0A TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0B TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0C TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0D TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0E TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0F TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0G TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0H TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0I TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0J TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0K TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0L TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 71724 Number of models: 1 Model: "" Number of chains: 60 Chain: "0a" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0b" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0c" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0d" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0e" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0f" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0g" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0h" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0i" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0j" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0k" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0l" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2163 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 10, 'TRANS': 253} Chain breaks: 1 Chain: "0A" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0B" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0C" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0D" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0E" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0F" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0G" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0H" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0I" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0J" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0K" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "0L" Number of atoms: 2296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2296 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 40 Chain: "A" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "B" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "C" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "D" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "E" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "F" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "G" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "H" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "I" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "J" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "K" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "L" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "M" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "N" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "O" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "P" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "Q" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "R" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "S" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "T" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "U" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "V" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "W" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "X" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "Y" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "Z" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "a" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "b" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "c" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "d" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "e" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "f" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "g" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "h" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "i" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "j" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 603 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Time building chain proxies: 27.23, per 1000 atoms: 0.38 Number of scatterers: 71724 At special positions: 0 Unit cell: (237.022, 237.022, 309.553, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 300 16.00 O 14148 8.00 N 11892 7.00 C 45384 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: 22.40 Conformation dependent library (CDL) restraints added in 9.8 seconds 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16872 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 0 sheets defined 45.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.68 Creating SS restraints... Processing helix chain '0a' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0a 21 " --> pdb=" O ARG0a 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0a 35 " --> pdb=" O LEU0a 31 " (cutoff:3.500A) Processing helix chain '0a' and resid 49 through 61 Processing helix chain '0a' and resid 68 through 72 removed outlier: 4.188A pdb=" N SER0a 72 " --> pdb=" O PRO0a 69 " (cutoff:3.500A) Processing helix chain '0a' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0a 136 " --> pdb=" O PRO0a 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0a 140 " --> pdb=" O LEU0a 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0a 146 " --> pdb=" O ALA0a 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0a 151 " --> pdb=" O ILE0a 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0a 155 " --> pdb=" O ASN0a 151 " (cutoff:3.500A) Processing helix chain '0a' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0a 174 " --> pdb=" O SER0a 170 " (cutoff:3.500A) Processing helix chain '0a' and resid 192 through 194 No H-bonds generated for 'chain '0a' and resid 192 through 194' Processing helix chain '0a' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0a 212 " --> pdb=" O ASP0a 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0a 213 " --> pdb=" O LYS0a 209 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE0a 224 " --> pdb=" O GLU0a 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0a 225 " --> pdb=" O MET0a 221 " (cutoff:3.500A) Processing helix chain '0a' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0a 257 " --> pdb=" O SER0a 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0a 260 " --> pdb=" O VAL0a 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0a 261 " --> pdb=" O PHE0a 257 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA0a 264 " --> pdb=" O SER0a 260 " (cutoff:3.500A) Processing helix chain '0b' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0b 21 " --> pdb=" O ARG0b 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0b 35 " --> pdb=" O LEU0b 31 " (cutoff:3.500A) Processing helix chain '0b' and resid 49 through 61 Processing helix chain '0b' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0b 72 " --> pdb=" O PRO0b 69 " (cutoff:3.500A) Processing helix chain '0b' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0b 136 " --> pdb=" O PRO0b 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0b 140 " --> pdb=" O LEU0b 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0b 146 " --> pdb=" O ALA0b 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0b 151 " --> pdb=" O ILE0b 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0b 155 " --> pdb=" O ASN0b 151 " (cutoff:3.500A) Processing helix chain '0b' and resid 167 through 181 removed outlier: 3.518A pdb=" N VAL0b 174 " --> pdb=" O SER0b 170 " (cutoff:3.500A) Processing helix chain '0b' and resid 192 through 194 No H-bonds generated for 'chain '0b' and resid 192 through 194' Processing helix chain '0b' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0b 212 " --> pdb=" O ASP0b 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0b 213 " --> pdb=" O LYS0b 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0b 224 " --> pdb=" O GLU0b 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0b 225 " --> pdb=" O MET0b 221 " (cutoff:3.500A) Processing helix chain '0b' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0b 257 " --> pdb=" O SER0b 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0b 260 " --> pdb=" O VAL0b 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG0b 261 " --> pdb=" O PHE0b 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0b 264 " --> pdb=" O SER0b 260 " (cutoff:3.500A) Processing helix chain '0c' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0c 21 " --> pdb=" O ARG0c 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0c 35 " --> pdb=" O LEU0c 31 " (cutoff:3.500A) Processing helix chain '0c' and resid 49 through 61 Processing helix chain '0c' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0c 72 " --> pdb=" O PRO0c 69 " (cutoff:3.500A) Processing helix chain '0c' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0c 136 " --> pdb=" O PRO0c 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0c 140 " --> pdb=" O LEU0c 136 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU0c 146 " --> pdb=" O ALA0c 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0c 151 " --> pdb=" O ILE0c 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0c 155 " --> pdb=" O ASN0c 151 " (cutoff:3.500A) Processing helix chain '0c' and resid 167 through 181 removed outlier: 3.518A pdb=" N VAL0c 174 " --> pdb=" O SER0c 170 " (cutoff:3.500A) Processing helix chain '0c' and resid 192 through 194 No H-bonds generated for 'chain '0c' and resid 192 through 194' Processing helix chain '0c' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0c 212 " --> pdb=" O ASP0c 208 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN0c 213 " --> pdb=" O LYS0c 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0c 224 " --> pdb=" O GLU0c 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0c 225 " --> pdb=" O MET0c 221 " (cutoff:3.500A) Processing helix chain '0c' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0c 257 " --> pdb=" O SER0c 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0c 260 " --> pdb=" O VAL0c 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0c 261 " --> pdb=" O PHE0c 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0c 264 " --> pdb=" O SER0c 260 " (cutoff:3.500A) Processing helix chain '0d' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0d 21 " --> pdb=" O ARG0d 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0d 35 " --> pdb=" O LEU0d 31 " (cutoff:3.500A) Processing helix chain '0d' and resid 49 through 61 Processing helix chain '0d' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0d 72 " --> pdb=" O PRO0d 69 " (cutoff:3.500A) Processing helix chain '0d' and resid 130 through 155 removed outlier: 3.624A pdb=" N LEU0d 136 " --> pdb=" O PRO0d 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0d 140 " --> pdb=" O LEU0d 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0d 146 " --> pdb=" O ALA0d 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0d 151 " --> pdb=" O ILE0d 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0d 155 " --> pdb=" O ASN0d 151 " (cutoff:3.500A) Processing helix chain '0d' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0d 174 " --> pdb=" O SER0d 170 " (cutoff:3.500A) Processing helix chain '0d' and resid 192 through 194 No H-bonds generated for 'chain '0d' and resid 192 through 194' Processing helix chain '0d' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0d 212 " --> pdb=" O ASP0d 208 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN0d 213 " --> pdb=" O LYS0d 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0d 224 " --> pdb=" O GLU0d 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0d 225 " --> pdb=" O MET0d 221 " (cutoff:3.500A) Processing helix chain '0d' and resid 247 through 270 removed outlier: 4.113A pdb=" N PHE0d 257 " --> pdb=" O SER0d 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0d 260 " --> pdb=" O VAL0d 256 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG0d 261 " --> pdb=" O PHE0d 257 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA0d 264 " --> pdb=" O SER0d 260 " (cutoff:3.500A) Processing helix chain '0e' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0e 21 " --> pdb=" O ARG0e 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0e 35 " --> pdb=" O LEU0e 31 " (cutoff:3.500A) Processing helix chain '0e' and resid 49 through 61 Processing helix chain '0e' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0e 72 " --> pdb=" O PRO0e 69 " (cutoff:3.500A) Processing helix chain '0e' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0e 136 " --> pdb=" O PRO0e 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0e 140 " --> pdb=" O LEU0e 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU0e 146 " --> pdb=" O ALA0e 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0e 151 " --> pdb=" O ILE0e 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0e 155 " --> pdb=" O ASN0e 151 " (cutoff:3.500A) Processing helix chain '0e' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0e 174 " --> pdb=" O SER0e 170 " (cutoff:3.500A) Processing helix chain '0e' and resid 192 through 194 No H-bonds generated for 'chain '0e' and resid 192 through 194' Processing helix chain '0e' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0e 212 " --> pdb=" O ASP0e 208 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN0e 213 " --> pdb=" O LYS0e 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0e 224 " --> pdb=" O GLU0e 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0e 225 " --> pdb=" O MET0e 221 " (cutoff:3.500A) Processing helix chain '0e' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0e 257 " --> pdb=" O SER0e 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0e 260 " --> pdb=" O VAL0e 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0e 261 " --> pdb=" O PHE0e 257 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA0e 264 " --> pdb=" O SER0e 260 " (cutoff:3.500A) Processing helix chain '0f' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0f 21 " --> pdb=" O ARG0f 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0f 35 " --> pdb=" O LEU0f 31 " (cutoff:3.500A) Processing helix chain '0f' and resid 49 through 61 Processing helix chain '0f' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0f 72 " --> pdb=" O PRO0f 69 " (cutoff:3.500A) Processing helix chain '0f' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0f 136 " --> pdb=" O PRO0f 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0f 140 " --> pdb=" O LEU0f 136 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU0f 146 " --> pdb=" O ALA0f 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0f 151 " --> pdb=" O ILE0f 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0f 155 " --> pdb=" O ASN0f 151 " (cutoff:3.500A) Processing helix chain '0f' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0f 174 " --> pdb=" O SER0f 170 " (cutoff:3.500A) Processing helix chain '0f' and resid 192 through 194 No H-bonds generated for 'chain '0f' and resid 192 through 194' Processing helix chain '0f' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0f 212 " --> pdb=" O ASP0f 208 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN0f 213 " --> pdb=" O LYS0f 209 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE0f 224 " --> pdb=" O GLU0f 220 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU0f 225 " --> pdb=" O MET0f 221 " (cutoff:3.500A) Processing helix chain '0f' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0f 257 " --> pdb=" O SER0f 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0f 260 " --> pdb=" O VAL0f 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0f 261 " --> pdb=" O PHE0f 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0f 264 " --> pdb=" O SER0f 260 " (cutoff:3.500A) Processing helix chain '0g' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0g 21 " --> pdb=" O ARG0g 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0g 35 " --> pdb=" O LEU0g 31 " (cutoff:3.500A) Processing helix chain '0g' and resid 49 through 61 Processing helix chain '0g' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0g 72 " --> pdb=" O PRO0g 69 " (cutoff:3.500A) Processing helix chain '0g' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0g 136 " --> pdb=" O PRO0g 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0g 140 " --> pdb=" O LEU0g 136 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU0g 146 " --> pdb=" O ALA0g 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0g 151 " --> pdb=" O ILE0g 147 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN0g 155 " --> pdb=" O ASN0g 151 " (cutoff:3.500A) Processing helix chain '0g' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0g 174 " --> pdb=" O SER0g 170 " (cutoff:3.500A) Processing helix chain '0g' and resid 192 through 194 No H-bonds generated for 'chain '0g' and resid 192 through 194' Processing helix chain '0g' and resid 206 through 225 removed outlier: 3.582A pdb=" N ALA0g 212 " --> pdb=" O ASP0g 208 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN0g 213 " --> pdb=" O LYS0g 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0g 224 " --> pdb=" O GLU0g 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0g 225 " --> pdb=" O MET0g 221 " (cutoff:3.500A) Processing helix chain '0g' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0g 257 " --> pdb=" O SER0g 253 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N SER0g 260 " --> pdb=" O VAL0g 256 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ARG0g 261 " --> pdb=" O PHE0g 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0g 264 " --> pdb=" O SER0g 260 " (cutoff:3.500A) Processing helix chain '0h' and resid 11 through 37 removed outlier: 3.527A pdb=" N ASN0h 21 " --> pdb=" O ARG0h 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0h 35 " --> pdb=" O LEU0h 31 " (cutoff:3.500A) Processing helix chain '0h' and resid 49 through 61 Processing helix chain '0h' and resid 68 through 72 removed outlier: 4.190A pdb=" N SER0h 72 " --> pdb=" O PRO0h 69 " (cutoff:3.500A) Processing helix chain '0h' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0h 136 " --> pdb=" O PRO0h 132 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU0h 140 " --> pdb=" O LEU0h 136 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU0h 146 " --> pdb=" O ALA0h 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0h 151 " --> pdb=" O ILE0h 147 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN0h 155 " --> pdb=" O ASN0h 151 " (cutoff:3.500A) Processing helix chain '0h' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0h 174 " --> pdb=" O SER0h 170 " (cutoff:3.500A) Processing helix chain '0h' and resid 192 through 194 No H-bonds generated for 'chain '0h' and resid 192 through 194' Processing helix chain '0h' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0h 212 " --> pdb=" O ASP0h 208 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN0h 213 " --> pdb=" O LYS0h 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0h 224 " --> pdb=" O GLU0h 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0h 225 " --> pdb=" O MET0h 221 " (cutoff:3.500A) Processing helix chain '0h' and resid 247 through 270 removed outlier: 4.115A pdb=" N PHE0h 257 " --> pdb=" O SER0h 253 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER0h 260 " --> pdb=" O VAL0h 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG0h 261 " --> pdb=" O PHE0h 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0h 264 " --> pdb=" O SER0h 260 " (cutoff:3.500A) Processing helix chain '0i' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0i 21 " --> pdb=" O ARG0i 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0i 35 " --> pdb=" O LEU0i 31 " (cutoff:3.500A) Processing helix chain '0i' and resid 49 through 61 Processing helix chain '0i' and resid 68 through 72 removed outlier: 4.189A pdb=" N SER0i 72 " --> pdb=" O PRO0i 69 " (cutoff:3.500A) Processing helix chain '0i' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0i 136 " --> pdb=" O PRO0i 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0i 140 " --> pdb=" O LEU0i 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0i 146 " --> pdb=" O ALA0i 142 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN0i 151 " --> pdb=" O ILE0i 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0i 155 " --> pdb=" O ASN0i 151 " (cutoff:3.500A) Processing helix chain '0i' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0i 174 " --> pdb=" O SER0i 170 " (cutoff:3.500A) Processing helix chain '0i' and resid 192 through 194 No H-bonds generated for 'chain '0i' and resid 192 through 194' Processing helix chain '0i' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0i 212 " --> pdb=" O ASP0i 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0i 213 " --> pdb=" O LYS0i 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0i 224 " --> pdb=" O GLU0i 220 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU0i 225 " --> pdb=" O MET0i 221 " (cutoff:3.500A) Processing helix chain '0i' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0i 257 " --> pdb=" O SER0i 253 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER0i 260 " --> pdb=" O VAL0i 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0i 261 " --> pdb=" O PHE0i 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0i 264 " --> pdb=" O SER0i 260 " (cutoff:3.500A) Processing helix chain '0j' and resid 11 through 37 removed outlier: 3.529A pdb=" N ASN0j 21 " --> pdb=" O ARG0j 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0j 35 " --> pdb=" O LEU0j 31 " (cutoff:3.500A) Processing helix chain '0j' and resid 49 through 61 Processing helix chain '0j' and resid 68 through 72 removed outlier: 4.190A pdb=" N SER0j 72 " --> pdb=" O PRO0j 69 " (cutoff:3.500A) Processing helix chain '0j' and resid 130 through 155 removed outlier: 3.626A pdb=" N LEU0j 136 " --> pdb=" O PRO0j 132 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU0j 140 " --> pdb=" O LEU0j 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0j 146 " --> pdb=" O ALA0j 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0j 151 " --> pdb=" O ILE0j 147 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN0j 155 " --> pdb=" O ASN0j 151 " (cutoff:3.500A) Processing helix chain '0j' and resid 167 through 181 removed outlier: 3.516A pdb=" N VAL0j 174 " --> pdb=" O SER0j 170 " (cutoff:3.500A) Processing helix chain '0j' and resid 192 through 194 No H-bonds generated for 'chain '0j' and resid 192 through 194' Processing helix chain '0j' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0j 212 " --> pdb=" O ASP0j 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0j 213 " --> pdb=" O LYS0j 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0j 224 " --> pdb=" O GLU0j 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0j 225 " --> pdb=" O MET0j 221 " (cutoff:3.500A) Processing helix chain '0j' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0j 257 " --> pdb=" O SER0j 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0j 260 " --> pdb=" O VAL0j 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG0j 261 " --> pdb=" O PHE0j 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0j 264 " --> pdb=" O SER0j 260 " (cutoff:3.500A) Processing helix chain '0k' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0k 21 " --> pdb=" O ARG0k 17 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA0k 35 " --> pdb=" O LEU0k 31 " (cutoff:3.500A) Processing helix chain '0k' and resid 49 through 61 Processing helix chain '0k' and resid 68 through 72 removed outlier: 4.188A pdb=" N SER0k 72 " --> pdb=" O PRO0k 69 " (cutoff:3.500A) Processing helix chain '0k' and resid 130 through 155 removed outlier: 3.625A pdb=" N LEU0k 136 " --> pdb=" O PRO0k 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0k 140 " --> pdb=" O LEU0k 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0k 146 " --> pdb=" O ALA0k 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0k 151 " --> pdb=" O ILE0k 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0k 155 " --> pdb=" O ASN0k 151 " (cutoff:3.500A) Processing helix chain '0k' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0k 174 " --> pdb=" O SER0k 170 " (cutoff:3.500A) Processing helix chain '0k' and resid 192 through 194 No H-bonds generated for 'chain '0k' and resid 192 through 194' Processing helix chain '0k' and resid 206 through 225 removed outlier: 3.584A pdb=" N ALA0k 212 " --> pdb=" O ASP0k 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0k 213 " --> pdb=" O LYS0k 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0k 224 " --> pdb=" O GLU0k 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0k 225 " --> pdb=" O MET0k 221 " (cutoff:3.500A) Processing helix chain '0k' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0k 257 " --> pdb=" O SER0k 253 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER0k 260 " --> pdb=" O VAL0k 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0k 261 " --> pdb=" O PHE0k 257 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA0k 264 " --> pdb=" O SER0k 260 " (cutoff:3.500A) Processing helix chain '0l' and resid 11 through 37 removed outlier: 3.528A pdb=" N ASN0l 21 " --> pdb=" O ARG0l 17 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA0l 35 " --> pdb=" O LEU0l 31 " (cutoff:3.500A) Processing helix chain '0l' and resid 49 through 61 Processing helix chain '0l' and resid 68 through 72 removed outlier: 4.188A pdb=" N SER0l 72 " --> pdb=" O PRO0l 69 " (cutoff:3.500A) Processing helix chain '0l' and resid 130 through 155 removed outlier: 3.624A pdb=" N LEU0l 136 " --> pdb=" O PRO0l 132 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU0l 140 " --> pdb=" O LEU0l 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU0l 146 " --> pdb=" O ALA0l 142 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN0l 151 " --> pdb=" O ILE0l 147 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN0l 155 " --> pdb=" O ASN0l 151 " (cutoff:3.500A) Processing helix chain '0l' and resid 167 through 181 removed outlier: 3.517A pdb=" N VAL0l 174 " --> pdb=" O SER0l 170 " (cutoff:3.500A) Processing helix chain '0l' and resid 192 through 194 No H-bonds generated for 'chain '0l' and resid 192 through 194' Processing helix chain '0l' and resid 206 through 225 removed outlier: 3.583A pdb=" N ALA0l 212 " --> pdb=" O ASP0l 208 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN0l 213 " --> pdb=" O LYS0l 209 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE0l 224 " --> pdb=" O GLU0l 220 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU0l 225 " --> pdb=" O MET0l 221 " (cutoff:3.500A) Processing helix chain '0l' and resid 247 through 270 removed outlier: 4.114A pdb=" N PHE0l 257 " --> pdb=" O SER0l 253 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER0l 260 " --> pdb=" O VAL0l 256 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG0l 261 " --> pdb=" O PHE0l 257 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA0l 264 " --> pdb=" O SER0l 260 " (cutoff:3.500A) Processing helix chain '0A' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0A 11 " --> pdb=" O GLN0A 7 " (cutoff:3.500A) Processing helix chain '0A' and resid 23 through 36 Proline residue: 0A 33 - end of helix Processing helix chain '0A' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0A 49 " --> pdb=" O GLU0A 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0A 50 " --> pdb=" O SER0A 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0A 52 " --> pdb=" O ARG0A 48 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR0A 53 " --> pdb=" O THR0A 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0A 56 " --> pdb=" O GLU0A 52 " (cutoff:3.500A) Processing helix chain '0A' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0A 84 " --> pdb=" O LEU0A 80 " (cutoff:3.500A) Proline residue: 0A 85 - end of helix removed outlier: 3.667A pdb=" N LYS0A 89 " --> pdb=" O PRO0A 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0A 96 " --> pdb=" O GLU0A 92 " (cutoff:3.500A) Processing helix chain '0A' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0A 266 " --> pdb=" O SER0A 262 " (cutoff:3.500A) Processing helix chain '0A' and resid 276 through 285 Processing helix chain '0A' and resid 286 through 289 Processing helix chain '0B' and resid 7 through 13 removed outlier: 3.809A pdb=" N TYR0B 11 " --> pdb=" O GLN0B 7 " (cutoff:3.500A) Processing helix chain '0B' and resid 23 through 36 Proline residue: 0B 33 - end of helix Processing helix chain '0B' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0B 49 " --> pdb=" O GLU0B 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0B 50 " --> pdb=" O SER0B 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0B 52 " --> pdb=" O ARG0B 48 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR0B 53 " --> pdb=" O THR0B 49 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE0B 56 " --> pdb=" O GLU0B 52 " (cutoff:3.500A) Processing helix chain '0B' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0B 84 " --> pdb=" O LEU0B 80 " (cutoff:3.500A) Proline residue: 0B 85 - end of helix removed outlier: 3.667A pdb=" N LYS0B 89 " --> pdb=" O PRO0B 85 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE0B 96 " --> pdb=" O GLU0B 92 " (cutoff:3.500A) Processing helix chain '0B' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0B 266 " --> pdb=" O SER0B 262 " (cutoff:3.500A) Processing helix chain '0B' and resid 276 through 285 Processing helix chain '0B' and resid 286 through 289 Processing helix chain '0C' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0C 11 " --> pdb=" O GLN0C 7 " (cutoff:3.500A) Processing helix chain '0C' and resid 23 through 36 Proline residue: 0C 33 - end of helix Processing helix chain '0C' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0C 49 " --> pdb=" O GLU0C 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0C 50 " --> pdb=" O SER0C 46 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU0C 52 " --> pdb=" O ARG0C 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0C 53 " --> pdb=" O THR0C 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0C 56 " --> pdb=" O GLU0C 52 " (cutoff:3.500A) Processing helix chain '0C' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0C 84 " --> pdb=" O LEU0C 80 " (cutoff:3.500A) Proline residue: 0C 85 - end of helix removed outlier: 3.667A pdb=" N LYS0C 89 " --> pdb=" O PRO0C 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0C 96 " --> pdb=" O GLU0C 92 " (cutoff:3.500A) Processing helix chain '0C' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0C 266 " --> pdb=" O SER0C 262 " (cutoff:3.500A) Processing helix chain '0C' and resid 276 through 285 Processing helix chain '0C' and resid 286 through 289 Processing helix chain '0D' and resid 7 through 13 removed outlier: 3.809A pdb=" N TYR0D 11 " --> pdb=" O GLN0D 7 " (cutoff:3.500A) Processing helix chain '0D' and resid 23 through 36 Proline residue: 0D 33 - end of helix Processing helix chain '0D' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0D 49 " --> pdb=" O GLU0D 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0D 50 " --> pdb=" O SER0D 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0D 52 " --> pdb=" O ARG0D 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0D 53 " --> pdb=" O THR0D 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0D 56 " --> pdb=" O GLU0D 52 " (cutoff:3.500A) Processing helix chain '0D' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0D 84 " --> pdb=" O LEU0D 80 " (cutoff:3.500A) Proline residue: 0D 85 - end of helix removed outlier: 3.667A pdb=" N LYS0D 89 " --> pdb=" O PRO0D 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0D 96 " --> pdb=" O GLU0D 92 " (cutoff:3.500A) Processing helix chain '0D' and resid 262 through 273 removed outlier: 3.873A pdb=" N LEU0D 266 " --> pdb=" O SER0D 262 " (cutoff:3.500A) Processing helix chain '0D' and resid 276 through 285 Processing helix chain '0D' and resid 286 through 289 Processing helix chain '0E' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0E 11 " --> pdb=" O GLN0E 7 " (cutoff:3.500A) Processing helix chain '0E' and resid 23 through 36 Proline residue: 0E 33 - end of helix Processing helix chain '0E' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0E 49 " --> pdb=" O GLU0E 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0E 50 " --> pdb=" O SER0E 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0E 52 " --> pdb=" O ARG0E 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0E 53 " --> pdb=" O THR0E 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0E 56 " --> pdb=" O GLU0E 52 " (cutoff:3.500A) Processing helix chain '0E' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0E 84 " --> pdb=" O LEU0E 80 " (cutoff:3.500A) Proline residue: 0E 85 - end of helix removed outlier: 3.667A pdb=" N LYS0E 89 " --> pdb=" O PRO0E 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0E 96 " --> pdb=" O GLU0E 92 " (cutoff:3.500A) Processing helix chain '0E' and resid 262 through 273 removed outlier: 3.875A pdb=" N LEU0E 266 " --> pdb=" O SER0E 262 " (cutoff:3.500A) Processing helix chain '0E' and resid 276 through 285 Processing helix chain '0E' and resid 286 through 289 Processing helix chain '0F' and resid 7 through 13 removed outlier: 3.809A pdb=" N TYR0F 11 " --> pdb=" O GLN0F 7 " (cutoff:3.500A) Processing helix chain '0F' and resid 23 through 36 Proline residue: 0F 33 - end of helix Processing helix chain '0F' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0F 49 " --> pdb=" O GLU0F 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0F 50 " --> pdb=" O SER0F 46 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU0F 52 " --> pdb=" O ARG0F 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0F 53 " --> pdb=" O THR0F 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0F 56 " --> pdb=" O GLU0F 52 " (cutoff:3.500A) Processing helix chain '0F' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0F 84 " --> pdb=" O LEU0F 80 " (cutoff:3.500A) Proline residue: 0F 85 - end of helix removed outlier: 3.668A pdb=" N LYS0F 89 " --> pdb=" O PRO0F 85 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE0F 96 " --> pdb=" O GLU0F 92 " (cutoff:3.500A) Processing helix chain '0F' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0F 266 " --> pdb=" O SER0F 262 " (cutoff:3.500A) Processing helix chain '0F' and resid 276 through 285 Processing helix chain '0F' and resid 286 through 289 Processing helix chain '0G' and resid 7 through 13 removed outlier: 3.811A pdb=" N TYR0G 11 " --> pdb=" O GLN0G 7 " (cutoff:3.500A) Processing helix chain '0G' and resid 23 through 36 Proline residue: 0G 33 - end of helix Processing helix chain '0G' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0G 49 " --> pdb=" O GLU0G 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0G 50 " --> pdb=" O SER0G 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0G 52 " --> pdb=" O ARG0G 48 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR0G 53 " --> pdb=" O THR0G 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0G 56 " --> pdb=" O GLU0G 52 " (cutoff:3.500A) Processing helix chain '0G' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0G 84 " --> pdb=" O LEU0G 80 " (cutoff:3.500A) Proline residue: 0G 85 - end of helix removed outlier: 3.667A pdb=" N LYS0G 89 " --> pdb=" O PRO0G 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0G 96 " --> pdb=" O GLU0G 92 " (cutoff:3.500A) Processing helix chain '0G' and resid 262 through 273 removed outlier: 3.873A pdb=" N LEU0G 266 " --> pdb=" O SER0G 262 " (cutoff:3.500A) Processing helix chain '0G' and resid 276 through 285 Processing helix chain '0G' and resid 286 through 289 Processing helix chain '0H' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0H 11 " --> pdb=" O GLN0H 7 " (cutoff:3.500A) Processing helix chain '0H' and resid 23 through 36 Proline residue: 0H 33 - end of helix Processing helix chain '0H' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0H 49 " --> pdb=" O GLU0H 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0H 50 " --> pdb=" O SER0H 46 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU0H 52 " --> pdb=" O ARG0H 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0H 53 " --> pdb=" O THR0H 49 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE0H 56 " --> pdb=" O GLU0H 52 " (cutoff:3.500A) Processing helix chain '0H' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0H 84 " --> pdb=" O LEU0H 80 " (cutoff:3.500A) Proline residue: 0H 85 - end of helix removed outlier: 3.668A pdb=" N LYS0H 89 " --> pdb=" O PRO0H 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0H 96 " --> pdb=" O GLU0H 92 " (cutoff:3.500A) Processing helix chain '0H' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0H 266 " --> pdb=" O SER0H 262 " (cutoff:3.500A) Processing helix chain '0H' and resid 276 through 285 Processing helix chain '0H' and resid 286 through 289 Processing helix chain '0I' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0I 11 " --> pdb=" O GLN0I 7 " (cutoff:3.500A) Processing helix chain '0I' and resid 23 through 36 Proline residue: 0I 33 - end of helix Processing helix chain '0I' and resid 44 through 59 removed outlier: 4.130A pdb=" N THR0I 49 " --> pdb=" O GLU0I 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0I 50 " --> pdb=" O SER0I 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0I 52 " --> pdb=" O ARG0I 48 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR0I 53 " --> pdb=" O THR0I 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0I 56 " --> pdb=" O GLU0I 52 " (cutoff:3.500A) Processing helix chain '0I' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0I 84 " --> pdb=" O LEU0I 80 " (cutoff:3.500A) Proline residue: 0I 85 - end of helix removed outlier: 3.668A pdb=" N LYS0I 89 " --> pdb=" O PRO0I 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0I 96 " --> pdb=" O GLU0I 92 " (cutoff:3.500A) Processing helix chain '0I' and resid 262 through 273 removed outlier: 3.875A pdb=" N LEU0I 266 " --> pdb=" O SER0I 262 " (cutoff:3.500A) Processing helix chain '0I' and resid 276 through 285 Processing helix chain '0I' and resid 286 through 289 Processing helix chain '0J' and resid 7 through 13 removed outlier: 3.809A pdb=" N TYR0J 11 " --> pdb=" O GLN0J 7 " (cutoff:3.500A) Processing helix chain '0J' and resid 23 through 36 Proline residue: 0J 33 - end of helix Processing helix chain '0J' and resid 44 through 59 removed outlier: 4.130A pdb=" N THR0J 49 " --> pdb=" O GLU0J 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0J 50 " --> pdb=" O SER0J 46 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU0J 52 " --> pdb=" O ARG0J 48 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR0J 53 " --> pdb=" O THR0J 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0J 56 " --> pdb=" O GLU0J 52 " (cutoff:3.500A) Processing helix chain '0J' and resid 68 through 96 removed outlier: 3.587A pdb=" N MET0J 84 " --> pdb=" O LEU0J 80 " (cutoff:3.500A) Proline residue: 0J 85 - end of helix removed outlier: 3.668A pdb=" N LYS0J 89 " --> pdb=" O PRO0J 85 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE0J 96 " --> pdb=" O GLU0J 92 " (cutoff:3.500A) Processing helix chain '0J' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0J 266 " --> pdb=" O SER0J 262 " (cutoff:3.500A) Processing helix chain '0J' and resid 276 through 285 Processing helix chain '0J' and resid 286 through 289 Processing helix chain '0K' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0K 11 " --> pdb=" O GLN0K 7 " (cutoff:3.500A) Processing helix chain '0K' and resid 23 through 36 Proline residue: 0K 33 - end of helix Processing helix chain '0K' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0K 49 " --> pdb=" O GLU0K 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE0K 50 " --> pdb=" O SER0K 46 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU0K 52 " --> pdb=" O ARG0K 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0K 53 " --> pdb=" O THR0K 49 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE0K 56 " --> pdb=" O GLU0K 52 " (cutoff:3.500A) Processing helix chain '0K' and resid 68 through 96 removed outlier: 3.587A pdb=" N MET0K 84 " --> pdb=" O LEU0K 80 " (cutoff:3.500A) Proline residue: 0K 85 - end of helix removed outlier: 3.667A pdb=" N LYS0K 89 " --> pdb=" O PRO0K 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0K 96 " --> pdb=" O GLU0K 92 " (cutoff:3.500A) Processing helix chain '0K' and resid 262 through 273 removed outlier: 3.874A pdb=" N LEU0K 266 " --> pdb=" O SER0K 262 " (cutoff:3.500A) Processing helix chain '0K' and resid 276 through 285 Processing helix chain '0K' and resid 286 through 289 Processing helix chain '0L' and resid 7 through 13 removed outlier: 3.810A pdb=" N TYR0L 11 " --> pdb=" O GLN0L 7 " (cutoff:3.500A) Processing helix chain '0L' and resid 23 through 36 Proline residue: 0L 33 - end of helix Processing helix chain '0L' and resid 44 through 59 removed outlier: 4.129A pdb=" N THR0L 49 " --> pdb=" O GLU0L 45 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE0L 50 " --> pdb=" O SER0L 46 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU0L 52 " --> pdb=" O ARG0L 48 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR0L 53 " --> pdb=" O THR0L 49 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE0L 56 " --> pdb=" O GLU0L 52 " (cutoff:3.500A) Processing helix chain '0L' and resid 68 through 96 removed outlier: 3.586A pdb=" N MET0L 84 " --> pdb=" O LEU0L 80 " (cutoff:3.500A) Proline residue: 0L 85 - end of helix removed outlier: 3.667A pdb=" N LYS0L 89 " --> pdb=" O PRO0L 85 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE0L 96 " --> pdb=" O GLU0L 92 " (cutoff:3.500A) Processing helix chain '0L' and resid 262 through 273 removed outlier: 3.875A pdb=" N LEU0L 266 " --> pdb=" O SER0L 262 " (cutoff:3.500A) Processing helix chain '0L' and resid 276 through 285 Processing helix chain '0L' and resid 286 through 289 Processing helix chain 'A' and resid 31 through 59 Processing helix chain 'A' and resid 62 through 67 removed outlier: 4.379A pdb=" N ILE A 67 " --> pdb=" O VAL A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 70 No H-bonds generated for 'chain 'A' and resid 68 through 70' Processing helix chain 'B' and resid 34 through 68 removed outlier: 3.570A pdb=" N LYS B 51 " --> pdb=" O ASN B 47 " (cutoff:3.500A) Processing helix chain 'C' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS C 41 " --> pdb=" O GLU C 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE C 49 " --> pdb=" O TYR C 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY C 50 " --> pdb=" O LEU C 46 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN C 54 " --> pdb=" O GLY C 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL C 63 " --> pdb=" O GLU C 59 " (cutoff:3.500A) Processing helix chain 'D' and resid 31 through 59 Processing helix chain 'D' and resid 62 through 67 removed outlier: 4.384A pdb=" N ILE D 67 " --> pdb=" O VAL D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 68 through 70 No H-bonds generated for 'chain 'D' and resid 68 through 70' Processing helix chain 'E' and resid 34 through 68 removed outlier: 3.562A pdb=" N LYS E 51 " --> pdb=" O ASN E 47 " (cutoff:3.500A) Processing helix chain 'F' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS F 41 " --> pdb=" O GLU F 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE F 49 " --> pdb=" O TYR F 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY F 50 " --> pdb=" O LEU F 46 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN F 54 " --> pdb=" O GLY F 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL F 63 " --> pdb=" O GLU F 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 31 through 59 Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.379A pdb=" N ILE G 67 " --> pdb=" O VAL G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 68 through 70 No H-bonds generated for 'chain 'G' and resid 68 through 70' Processing helix chain 'H' and resid 34 through 68 removed outlier: 3.559A pdb=" N LYS H 51 " --> pdb=" O ASN H 47 " (cutoff:3.500A) Processing helix chain 'I' and resid 34 through 65 removed outlier: 3.674A pdb=" N LYS I 41 " --> pdb=" O GLU I 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE I 49 " --> pdb=" O TYR I 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY I 50 " --> pdb=" O LEU I 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN I 54 " --> pdb=" O GLY I 50 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL I 63 " --> pdb=" O GLU I 59 " (cutoff:3.500A) Processing helix chain 'J' and resid 31 through 59 Processing helix chain 'J' and resid 62 through 67 removed outlier: 4.389A pdb=" N ILE J 67 " --> pdb=" O VAL J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 70 No H-bonds generated for 'chain 'J' and resid 68 through 70' Processing helix chain 'K' and resid 34 through 68 removed outlier: 3.570A pdb=" N LYS K 51 " --> pdb=" O ASN K 47 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 65 removed outlier: 3.674A pdb=" N LYS L 41 " --> pdb=" O GLU L 37 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE L 49 " --> pdb=" O TYR L 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY L 50 " --> pdb=" O LEU L 46 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN L 54 " --> pdb=" O GLY L 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL L 63 " --> pdb=" O GLU L 59 " (cutoff:3.500A) Processing helix chain 'M' and resid 31 through 59 Processing helix chain 'M' and resid 62 through 67 removed outlier: 4.383A pdb=" N ILE M 67 " --> pdb=" O VAL M 63 " (cutoff:3.500A) Processing helix chain 'M' and resid 68 through 70 No H-bonds generated for 'chain 'M' and resid 68 through 70' Processing helix chain 'N' and resid 34 through 68 removed outlier: 3.562A pdb=" N LYS N 51 " --> pdb=" O ASN N 47 " (cutoff:3.500A) Processing helix chain 'O' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS O 41 " --> pdb=" O GLU O 37 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE O 49 " --> pdb=" O TYR O 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY O 50 " --> pdb=" O LEU O 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN O 54 " --> pdb=" O GLY O 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL O 63 " --> pdb=" O GLU O 59 " (cutoff:3.500A) Processing helix chain 'P' and resid 31 through 59 Processing helix chain 'P' and resid 62 through 67 removed outlier: 4.382A pdb=" N ILE P 67 " --> pdb=" O VAL P 63 " (cutoff:3.500A) Processing helix chain 'P' and resid 68 through 70 No H-bonds generated for 'chain 'P' and resid 68 through 70' Processing helix chain 'Q' and resid 34 through 68 removed outlier: 3.559A pdb=" N LYS Q 51 " --> pdb=" O ASN Q 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS R 41 " --> pdb=" O GLU R 37 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE R 49 " --> pdb=" O TYR R 45 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLY R 50 " --> pdb=" O LEU R 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL R 63 " --> pdb=" O GLU R 59 " (cutoff:3.500A) Processing helix chain 'S' and resid 31 through 59 Processing helix chain 'S' and resid 62 through 67 removed outlier: 4.386A pdb=" N ILE S 67 " --> pdb=" O VAL S 63 " (cutoff:3.500A) Processing helix chain 'S' and resid 68 through 70 No H-bonds generated for 'chain 'S' and resid 68 through 70' Processing helix chain 'T' and resid 34 through 68 removed outlier: 3.570A pdb=" N LYS T 51 " --> pdb=" O ASN T 47 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE U 49 " --> pdb=" O TYR U 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY U 50 " --> pdb=" O LEU U 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN U 54 " --> pdb=" O GLY U 50 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL U 63 " --> pdb=" O GLU U 59 " (cutoff:3.500A) Processing helix chain 'V' and resid 31 through 59 Processing helix chain 'V' and resid 62 through 67 removed outlier: 4.392A pdb=" N ILE V 67 " --> pdb=" O VAL V 63 " (cutoff:3.500A) Processing helix chain 'V' and resid 68 through 70 No H-bonds generated for 'chain 'V' and resid 68 through 70' Processing helix chain 'W' and resid 34 through 68 removed outlier: 3.563A pdb=" N LYS W 51 " --> pdb=" O ASN W 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS X 41 " --> pdb=" O GLU X 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE X 49 " --> pdb=" O TYR X 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY X 50 " --> pdb=" O LEU X 46 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN X 54 " --> pdb=" O GLY X 50 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL X 63 " --> pdb=" O GLU X 59 " (cutoff:3.500A) Processing helix chain 'Y' and resid 31 through 59 Processing helix chain 'Y' and resid 62 through 67 removed outlier: 4.384A pdb=" N ILE Y 67 " --> pdb=" O VAL Y 63 " (cutoff:3.500A) Processing helix chain 'Y' and resid 68 through 70 No H-bonds generated for 'chain 'Y' and resid 68 through 70' Processing helix chain 'Z' and resid 34 through 68 removed outlier: 3.562A pdb=" N LYS Z 51 " --> pdb=" O ASN Z 47 " (cutoff:3.500A) Processing helix chain 'a' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS a 41 " --> pdb=" O GLU a 37 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE a 49 " --> pdb=" O TYR a 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY a 50 " --> pdb=" O LEU a 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN a 54 " --> pdb=" O GLY a 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL a 63 " --> pdb=" O GLU a 59 " (cutoff:3.500A) Processing helix chain 'b' and resid 31 through 59 Processing helix chain 'b' and resid 62 through 67 removed outlier: 4.371A pdb=" N ILE b 67 " --> pdb=" O VAL b 63 " (cutoff:3.500A) Processing helix chain 'b' and resid 68 through 70 No H-bonds generated for 'chain 'b' and resid 68 through 70' Processing helix chain 'c' and resid 34 through 68 removed outlier: 3.570A pdb=" N LYS c 51 " --> pdb=" O ASN c 47 " (cutoff:3.500A) Processing helix chain 'd' and resid 34 through 65 removed outlier: 3.674A pdb=" N LYS d 41 " --> pdb=" O GLU d 37 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE d 49 " --> pdb=" O TYR d 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY d 50 " --> pdb=" O LEU d 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN d 54 " --> pdb=" O GLY d 50 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL d 63 " --> pdb=" O GLU d 59 " (cutoff:3.500A) Processing helix chain 'e' and resid 31 through 59 Processing helix chain 'e' and resid 62 through 67 removed outlier: 4.398A pdb=" N ILE e 67 " --> pdb=" O VAL e 63 " (cutoff:3.500A) Processing helix chain 'e' and resid 68 through 70 No H-bonds generated for 'chain 'e' and resid 68 through 70' Processing helix chain 'f' and resid 34 through 68 removed outlier: 3.565A pdb=" N LYS f 51 " --> pdb=" O ASN f 47 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS g 41 " --> pdb=" O GLU g 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE g 49 " --> pdb=" O TYR g 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY g 50 " --> pdb=" O LEU g 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN g 54 " --> pdb=" O GLY g 50 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL g 63 " --> pdb=" O GLU g 59 " (cutoff:3.500A) Processing helix chain 'h' and resid 31 through 59 Processing helix chain 'h' and resid 62 through 67 removed outlier: 4.385A pdb=" N ILE h 67 " --> pdb=" O VAL h 63 " (cutoff:3.500A) Processing helix chain 'h' and resid 68 through 70 No H-bonds generated for 'chain 'h' and resid 68 through 70' Processing helix chain 'i' and resid 34 through 68 removed outlier: 3.563A pdb=" N LYS i 51 " --> pdb=" O ASN i 47 " (cutoff:3.500A) Processing helix chain 'j' and resid 34 through 65 removed outlier: 3.675A pdb=" N LYS j 41 " --> pdb=" O GLU j 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE j 49 " --> pdb=" O TYR j 45 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY j 50 " --> pdb=" O LEU j 46 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN j 54 " --> pdb=" O GLY j 50 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL j 63 " --> pdb=" O GLU j 59 " (cutoff:3.500A) 2568 hydrogen bonds defined for protein. 7632 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: 18.19 Time building geometry restraints manager: 24.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 23336 1.34 - 1.46: 14363 1.46 - 1.58: 34805 1.58 - 1.69: 0 1.69 - 1.81: 576 Bond restraints: 73080 Sorted by residual: bond pdb=" CA PHE B 29 " pdb=" CB PHE B 29 " ideal model delta sigma weight residual 1.528 1.479 0.050 1.51e-02 4.39e+03 1.09e+01 bond pdb=" CA PHE Q 29 " pdb=" CB PHE Q 29 " ideal model delta sigma weight residual 1.528 1.479 0.050 1.51e-02 4.39e+03 1.08e+01 bond pdb=" CA PHE H 29 " pdb=" CB PHE H 29 " ideal model delta sigma weight residual 1.528 1.479 0.050 1.51e-02 4.39e+03 1.08e+01 bond pdb=" CA PHE N 29 " pdb=" CB PHE N 29 " ideal model delta sigma weight residual 1.528 1.479 0.049 1.51e-02 4.39e+03 1.07e+01 bond pdb=" CA PHE K 29 " pdb=" CB PHE K 29 " ideal model delta sigma weight residual 1.528 1.480 0.049 1.51e-02 4.39e+03 1.04e+01 ... (remaining 73075 not shown) Histogram of bond angle deviations from ideal: 99.55 - 106.47: 1433 106.47 - 113.39: 39247 113.39 - 120.31: 27823 120.31 - 127.23: 29595 127.23 - 134.15: 650 Bond angle restraints: 98748 Sorted by residual: angle pdb=" N SER0e 72 " pdb=" CA SER0e 72 " pdb=" C SER0e 72 " ideal model delta sigma weight residual 109.60 118.61 -9.01 1.53e+00 4.27e-01 3.47e+01 angle pdb=" N SER0k 72 " pdb=" CA SER0k 72 " pdb=" C SER0k 72 " ideal model delta sigma weight residual 109.60 118.60 -9.00 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0b 72 " pdb=" CA SER0b 72 " pdb=" C SER0b 72 " ideal model delta sigma weight residual 109.60 118.60 -9.00 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0g 72 " pdb=" CA SER0g 72 " pdb=" C SER0g 72 " ideal model delta sigma weight residual 109.60 118.60 -9.00 1.53e+00 4.27e-01 3.46e+01 angle pdb=" N SER0d 72 " pdb=" CA SER0d 72 " pdb=" C SER0d 72 " ideal model delta sigma weight residual 109.60 118.59 -8.99 1.53e+00 4.27e-01 3.46e+01 ... (remaining 98743 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.03: 41777 14.03 - 28.07: 1805 28.07 - 42.10: 446 42.10 - 56.13: 96 56.13 - 70.17: 12 Dihedral angle restraints: 44136 sinusoidal: 18084 harmonic: 26052 Sorted by residual: dihedral pdb=" CA SER0i 72 " pdb=" C SER0i 72 " pdb=" N TYR0i 73 " pdb=" CA TYR0i 73 " ideal model delta harmonic sigma weight residual -180.00 -139.63 -40.37 0 5.00e+00 4.00e-02 6.52e+01 dihedral pdb=" CA SER0c 72 " pdb=" C SER0c 72 " pdb=" N TYR0c 73 " pdb=" CA TYR0c 73 " ideal model delta harmonic sigma weight residual -180.00 -139.65 -40.35 0 5.00e+00 4.00e-02 6.51e+01 dihedral pdb=" CA SER0g 72 " pdb=" C SER0g 72 " pdb=" N TYR0g 73 " pdb=" CA TYR0g 73 " ideal model delta harmonic sigma weight residual -180.00 -139.66 -40.34 0 5.00e+00 4.00e-02 6.51e+01 ... (remaining 44133 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.037: 6366 0.037 - 0.073: 2991 0.073 - 0.110: 1047 0.110 - 0.146: 257 0.146 - 0.183: 139 Chirality restraints: 10800 Sorted by residual: chirality pdb=" CA VAL W 18 " pdb=" N VAL W 18 " pdb=" C VAL W 18 " pdb=" CB VAL W 18 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 8.37e-01 chirality pdb=" CA VAL K 18 " pdb=" N VAL K 18 " pdb=" C VAL K 18 " pdb=" CB VAL K 18 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 8.30e-01 chirality pdb=" CA VAL f 18 " pdb=" N VAL f 18 " pdb=" C VAL f 18 " pdb=" CB VAL f 18 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 8.26e-01 ... (remaining 10797 not shown) Planarity restraints: 12804 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU0F 187 " 0.018 2.00e-02 2.50e+03 3.64e-02 1.32e+01 pdb=" C LEU0F 187 " -0.063 2.00e-02 2.50e+03 pdb=" O LEU0F 187 " 0.023 2.00e-02 2.50e+03 pdb=" N GLU0F 188 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU0E 187 " -0.018 2.00e-02 2.50e+03 3.63e-02 1.32e+01 pdb=" C LEU0E 187 " 0.063 2.00e-02 2.50e+03 pdb=" O LEU0E 187 " -0.023 2.00e-02 2.50e+03 pdb=" N GLU0E 188 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU0D 187 " 0.018 2.00e-02 2.50e+03 3.63e-02 1.32e+01 pdb=" C LEU0D 187 " -0.063 2.00e-02 2.50e+03 pdb=" O LEU0D 187 " 0.023 2.00e-02 2.50e+03 pdb=" N GLU0D 188 " 0.021 2.00e-02 2.50e+03 ... (remaining 12801 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 3134 2.70 - 3.25: 69990 3.25 - 3.80: 118064 3.80 - 4.35: 152241 4.35 - 4.90: 251173 Nonbonded interactions: 594602 Sorted by model distance: nonbonded pdb=" OG1 THR0A 147 " pdb=" O ASN0B 215 " model vdw 2.150 2.440 nonbonded pdb=" O ASP0A 127 " pdb=" OG1 THR0B 234 " model vdw 2.227 2.440 nonbonded pdb=" OH TYR0j 107 " pdb=" O GLU0j 114 " model vdw 2.246 2.440 nonbonded pdb=" OH TYR0d 107 " pdb=" O GLU0d 114 " model vdw 2.246 2.440 nonbonded pdb=" OH TYR0k 107 " pdb=" O GLU0k 114 " model vdw 2.246 2.440 ... (remaining 594597 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 '0A' selection = chain '0B' selection = chain '0C' selection = chain '0D' selection = chain '0E' selection = chain '0F' selection = chain '0G' selection = chain '0H' selection = chain '0I' selection = chain '0J' selection = chain '0K' selection = chain '0L' } ncs_group { reference = chain '0a' selection = chain '0b' selection = chain '0c' selection = chain '0d' selection = chain '0e' selection = chain '0f' selection = chain '0g' selection = chain '0h' selection = chain '0i' selection = chain '0j' selection = chain '0k' selection = chain '0l' } ncs_group { reference = (chain 'A' and resid 21 through 70) selection = (chain 'B' and resid 21 through 70) selection = (chain 'D' and resid 21 through 70) selection = (chain 'E' and resid 21 through 70) selection = (chain 'G' and resid 21 through 70) selection = (chain 'H' and resid 21 through 70) selection = (chain 'J' and resid 21 through 70) selection = (chain 'K' and resid 21 through 70) selection = (chain 'M' and resid 21 through 70) selection = (chain 'N' and resid 21 through 70) selection = (chain 'P' and resid 21 through 70) selection = (chain 'Q' and resid 21 through 70) selection = (chain 'S' and resid 21 through 70) selection = (chain 'T' and resid 21 through 70) selection = (chain 'V' and resid 21 through 70) selection = (chain 'W' and resid 21 through 70) selection = (chain 'Y' and resid 21 through 70) selection = (chain 'Z' and resid 21 through 70) selection = (chain 'b' and resid 21 through 70) selection = (chain 'c' and resid 21 through 70) selection = (chain 'e' and resid 21 through 70) selection = (chain 'f' and resid 21 through 70) selection = (chain 'h' and resid 21 through 70) selection = (chain 'i' and resid 21 through 70) } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' } 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 individual isotropic 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: 9.560 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: 0.070 Extract box with map and model: 36.900 Check model and map are aligned: 0.810 Set scattering table: 0.540 Process input model: 137.360 Find NCS groups from input model: 4.010 Set up NCS constraints: 0.770 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:2.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 192.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7006 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 73080 Z= 0.352 Angle : 0.949 10.442 98748 Z= 0.561 Chirality : 0.050 0.183 10800 Planarity : 0.006 0.060 12804 Dihedral : 9.275 70.165 27264 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.80 % Favored : 93.06 % Rotamer: Outliers : 0.00 % Allowed : 1.38 % Favored : 98.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.54 (0.07), residues: 8664 helix: -3.43 (0.05), residues: 3744 sheet: -2.13 (0.11), residues: 1680 loop : -2.65 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP B 60 HIS 0.009 0.002 HIS T 44 PHE 0.018 0.002 PHE0G 66 TYR 0.026 0.003 TYR0I 60 ARG 0.008 0.001 ARG c 23 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4012 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4012 time to evaluate : 6.575 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 10 ARG cc_start: 0.8131 (mtt180) cc_final: 0.7929 (mtt180) REVERT: 0a 14 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8152 (mm-30) REVERT: 0a 16 GLN cc_start: 0.8452 (mm110) cc_final: 0.7971 (mm110) REVERT: 0a 18 GLN cc_start: 0.8541 (tt0) cc_final: 0.8077 (tt0) REVERT: 0a 22 ARG cc_start: 0.8245 (mtp180) cc_final: 0.8003 (mtp180) REVERT: 0a 33 SER cc_start: 0.7993 (m) cc_final: 0.7788 (m) REVERT: 0a 38 LEU cc_start: 0.8181 (mt) cc_final: 0.7972 (mt) REVERT: 0a 43 ASN cc_start: 0.7751 (m-40) cc_final: 0.6863 (t0) REVERT: 0a 54 GLU cc_start: 0.7603 (tt0) cc_final: 0.7355 (tt0) REVERT: 0a 56 SER cc_start: 0.7936 (m) cc_final: 0.7476 (p) REVERT: 0a 57 ILE cc_start: 0.7916 (mt) cc_final: 0.7485 (tp) REVERT: 0a 60 PHE cc_start: 0.7951 (m-10) cc_final: 0.7631 (m-10) REVERT: 0a 66 TYR cc_start: 0.7048 (t80) cc_final: 0.6090 (t80) REVERT: 0a 68 ASP cc_start: 0.8104 (t0) cc_final: 0.6620 (t0) REVERT: 0a 100 TYR cc_start: 0.8010 (t80) cc_final: 0.7377 (t80) REVERT: 0a 107 TYR cc_start: 0.5039 (m-10) cc_final: 0.4820 (m-80) REVERT: 0a 117 MET cc_start: 0.6213 (mtp) cc_final: 0.5262 (mtp) REVERT: 0a 128 PHE cc_start: 0.7672 (t80) cc_final: 0.7041 (t80) REVERT: 0a 141 LEU cc_start: 0.9013 (mt) cc_final: 0.8668 (mt) REVERT: 0a 143 GLU cc_start: 0.8136 (tp30) cc_final: 0.7436 (tp30) REVERT: 0a 145 LYS cc_start: 0.8713 (tmtt) cc_final: 0.8382 (tmtt) REVERT: 0a 146 GLU cc_start: 0.8514 (mm-30) cc_final: 0.7886 (mm-30) REVERT: 0a 149 SER cc_start: 0.8726 (m) cc_final: 0.7824 (p) REVERT: 0a 152 GLN cc_start: 0.8385 (mt0) cc_final: 0.8016 (mt0) REVERT: 0a 153 ASN cc_start: 0.8334 (m-40) cc_final: 0.7985 (t0) REVERT: 0a 165 ASP cc_start: 0.8589 (m-30) cc_final: 0.7719 (m-30) REVERT: 0a 172 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8315 (mmmm) REVERT: 0a 175 TYR cc_start: 0.8577 (t80) cc_final: 0.8240 (t80) REVERT: 0a 179 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7867 (mm-30) REVERT: 0a 186 PHE cc_start: 0.8957 (t80) cc_final: 0.8710 (t80) REVERT: 0a 201 THR cc_start: 0.8905 (m) cc_final: 0.8675 (p) REVERT: 0a 205 TYR cc_start: 0.7746 (t80) cc_final: 0.7145 (t80) REVERT: 0a 209 LYS cc_start: 0.8732 (mmtt) cc_final: 0.8284 (mmtt) REVERT: 0a 219 ASN cc_start: 0.8411 (m-40) cc_final: 0.7815 (t0) REVERT: 0a 220 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8087 (mt-10) REVERT: 0a 228 LYS cc_start: 0.8236 (mttp) cc_final: 0.7970 (mttp) REVERT: 0a 250 ILE cc_start: 0.7725 (mt) cc_final: 0.7355 (tp) REVERT: 0a 257 PHE cc_start: 0.7178 (m-10) cc_final: 0.6819 (m-10) REVERT: 0b 10 ARG cc_start: 0.8070 (mtt180) cc_final: 0.7749 (mtt180) REVERT: 0b 14 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8315 (mm-30) REVERT: 0b 16 GLN cc_start: 0.8283 (mm110) cc_final: 0.7568 (mm110) REVERT: 0b 18 GLN cc_start: 0.8530 (tt0) cc_final: 0.7680 (tt0) REVERT: 0b 20 ARG cc_start: 0.7619 (mtm-85) cc_final: 0.7010 (mtm110) REVERT: 0b 31 LEU cc_start: 0.8618 (mt) cc_final: 0.8365 (mt) REVERT: 0b 38 LEU cc_start: 0.8177 (mt) cc_final: 0.7932 (mt) REVERT: 0b 43 ASN cc_start: 0.7567 (m-40) cc_final: 0.6647 (t0) REVERT: 0b 52 PHE cc_start: 0.8109 (t80) cc_final: 0.7627 (t80) REVERT: 0b 56 SER cc_start: 0.7778 (m) cc_final: 0.7353 (p) REVERT: 0b 66 TYR cc_start: 0.7210 (t80) cc_final: 0.5857 (t80) REVERT: 0b 68 ASP cc_start: 0.8131 (t0) cc_final: 0.6814 (t0) REVERT: 0b 100 TYR cc_start: 0.7891 (t80) cc_final: 0.7366 (t80) REVERT: 0b 104 PHE cc_start: 0.5325 (m-10) cc_final: 0.4865 (m-10) REVERT: 0b 107 TYR cc_start: 0.4911 (m-10) cc_final: 0.4598 (m-10) REVERT: 0b 141 LEU cc_start: 0.9017 (mt) cc_final: 0.8810 (mt) REVERT: 0b 143 GLU cc_start: 0.8169 (tp30) cc_final: 0.7346 (tp30) REVERT: 0b 146 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8272 (mm-30) REVERT: 0b 147 ILE cc_start: 0.9037 (mt) cc_final: 0.8668 (mt) REVERT: 0b 148 ILE cc_start: 0.8964 (mt) cc_final: 0.8585 (mt) REVERT: 0b 149 SER cc_start: 0.8758 (m) cc_final: 0.8380 (p) REVERT: 0b 152 GLN cc_start: 0.8424 (mt0) cc_final: 0.8026 (mt0) REVERT: 0b 153 ASN cc_start: 0.8431 (m-40) cc_final: 0.8105 (p0) REVERT: 0b 165 ASP cc_start: 0.8364 (m-30) cc_final: 0.7788 (m-30) REVERT: 0b 172 LYS cc_start: 0.8624 (mmtt) cc_final: 0.8364 (mmmm) REVERT: 0b 175 TYR cc_start: 0.8487 (t80) cc_final: 0.7534 (t80) REVERT: 0b 177 GLN cc_start: 0.8447 (mt0) cc_final: 0.8125 (mt0) REVERT: 0b 201 THR cc_start: 0.8924 (m) cc_final: 0.8698 (p) REVERT: 0b 209 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8095 (mmtt) REVERT: 0b 219 ASN cc_start: 0.8337 (m-40) cc_final: 0.7771 (t0) REVERT: 0b 220 GLU cc_start: 0.8568 (mt-10) cc_final: 0.8333 (mt-10) REVERT: 0b 222 MET cc_start: 0.7483 (mmp) cc_final: 0.7276 (mmp) REVERT: 0b 249 GLN cc_start: 0.8023 (tt0) cc_final: 0.7764 (tt0) REVERT: 0b 250 ILE cc_start: 0.7666 (mt) cc_final: 0.7385 (tp) REVERT: 0b 256 VAL cc_start: 0.7916 (t) cc_final: 0.7705 (p) REVERT: 0b 257 PHE cc_start: 0.7118 (m-10) cc_final: 0.6635 (m-80) REVERT: 0c 10 ARG cc_start: 0.8134 (mtt180) cc_final: 0.7897 (mtt180) REVERT: 0c 14 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8149 (mm-30) REVERT: 0c 18 GLN cc_start: 0.8522 (tt0) cc_final: 0.7790 (tt0) REVERT: 0c 22 ARG cc_start: 0.8169 (mtp180) cc_final: 0.7903 (mtp180) REVERT: 0c 29 ASN cc_start: 0.8202 (m-40) cc_final: 0.7943 (m-40) REVERT: 0c 43 ASN cc_start: 0.7728 (m-40) cc_final: 0.7109 (t0) REVERT: 0c 52 PHE cc_start: 0.8182 (t80) cc_final: 0.7568 (t80) REVERT: 0c 56 SER cc_start: 0.7810 (m) cc_final: 0.7305 (p) REVERT: 0c 57 ILE cc_start: 0.7982 (mt) cc_final: 0.7532 (tp) REVERT: 0c 60 PHE cc_start: 0.7940 (m-10) cc_final: 0.7697 (m-10) REVERT: 0c 62 TYR cc_start: 0.6038 (p90) cc_final: 0.5771 (p90) REVERT: 0c 68 ASP cc_start: 0.7772 (t0) cc_final: 0.7047 (t0) REVERT: 0c 100 TYR cc_start: 0.8061 (t80) cc_final: 0.7592 (t80) REVERT: 0c 128 PHE cc_start: 0.7565 (t80) cc_final: 0.6733 (t80) REVERT: 0c 141 LEU cc_start: 0.8910 (mt) cc_final: 0.8622 (mt) REVERT: 0c 145 LYS cc_start: 0.8655 (tmtt) cc_final: 0.8238 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8518 (mm-30) cc_final: 0.7662 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8918 (mt) cc_final: 0.8436 (mt) REVERT: 0c 149 SER cc_start: 0.8856 (m) cc_final: 0.8055 (p) REVERT: 0c 152 GLN cc_start: 0.8485 (mt0) cc_final: 0.8033 (mt0) REVERT: 0c 155 GLN cc_start: 0.9051 (mm-40) cc_final: 0.8779 (mm110) REVERT: 0c 169 LEU cc_start: 0.8807 (tp) cc_final: 0.8563 (tp) REVERT: 0c 172 LYS cc_start: 0.8566 (mmtt) cc_final: 0.8288 (mmmm) REVERT: 0c 194 ASP cc_start: 0.7854 (m-30) cc_final: 0.7603 (m-30) REVERT: 0c 205 TYR cc_start: 0.7515 (t80) cc_final: 0.6206 (t80) REVERT: 0c 208 ASP cc_start: 0.7678 (m-30) cc_final: 0.6619 (m-30) REVERT: 0c 218 TRP cc_start: 0.8514 (m100) cc_final: 0.7639 (m100) REVERT: 0c 219 ASN cc_start: 0.8317 (m-40) cc_final: 0.7824 (t0) REVERT: 0c 221 MET cc_start: 0.8566 (tpt) cc_final: 0.8257 (tpt) REVERT: 0c 248 GLU cc_start: 0.7335 (mt-10) cc_final: 0.6882 (mt-10) REVERT: 0c 250 ILE cc_start: 0.7725 (mt) cc_final: 0.7443 (tp) REVERT: 0c 257 PHE cc_start: 0.6862 (m-10) cc_final: 0.6397 (m-80) REVERT: 0c 280 PHE cc_start: 0.7616 (m-10) cc_final: 0.7322 (m-10) REVERT: 0d 10 ARG cc_start: 0.8134 (mtt180) cc_final: 0.7914 (mtt180) REVERT: 0d 14 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8156 (mm-30) REVERT: 0d 16 GLN cc_start: 0.8455 (mm110) cc_final: 0.7971 (mm110) REVERT: 0d 18 GLN cc_start: 0.8543 (tt0) cc_final: 0.8074 (tt0) REVERT: 0d 22 ARG cc_start: 0.8244 (mtp180) cc_final: 0.7989 (mtp180) REVERT: 0d 33 SER cc_start: 0.7985 (m) cc_final: 0.7785 (m) REVERT: 0d 38 LEU cc_start: 0.8183 (mt) cc_final: 0.7976 (mt) REVERT: 0d 43 ASN cc_start: 0.7752 (m-40) cc_final: 0.6862 (t0) REVERT: 0d 52 PHE cc_start: 0.8239 (t80) cc_final: 0.7917 (t80) REVERT: 0d 54 GLU cc_start: 0.7608 (tt0) cc_final: 0.7361 (tt0) REVERT: 0d 56 SER cc_start: 0.7931 (m) cc_final: 0.7477 (p) REVERT: 0d 57 ILE cc_start: 0.7943 (mt) cc_final: 0.7511 (tp) REVERT: 0d 60 PHE cc_start: 0.7899 (m-10) cc_final: 0.7546 (m-10) REVERT: 0d 66 TYR cc_start: 0.7054 (t80) cc_final: 0.6098 (t80) REVERT: 0d 68 ASP cc_start: 0.8106 (t0) cc_final: 0.6627 (t0) REVERT: 0d 100 TYR cc_start: 0.8012 (t80) cc_final: 0.7376 (t80) REVERT: 0d 117 MET cc_start: 0.6232 (mtp) cc_final: 0.5276 (mtp) REVERT: 0d 128 PHE cc_start: 0.7667 (t80) cc_final: 0.7032 (t80) REVERT: 0d 141 LEU cc_start: 0.9012 (mt) cc_final: 0.8666 (mt) REVERT: 0d 143 GLU cc_start: 0.8135 (tp30) cc_final: 0.7430 (tp30) REVERT: 0d 145 LYS cc_start: 0.8716 (tmtt) cc_final: 0.8385 (tmtt) REVERT: 0d 146 GLU cc_start: 0.8518 (mm-30) cc_final: 0.7882 (mm-30) REVERT: 0d 149 SER cc_start: 0.8723 (m) cc_final: 0.7827 (p) REVERT: 0d 152 GLN cc_start: 0.8387 (mt0) cc_final: 0.8030 (mt0) REVERT: 0d 165 ASP cc_start: 0.8579 (m-30) cc_final: 0.7713 (m-30) REVERT: 0d 172 LYS cc_start: 0.8559 (mmtt) cc_final: 0.8301 (mmmm) REVERT: 0d 175 TYR cc_start: 0.8574 (t80) cc_final: 0.8228 (t80) REVERT: 0d 179 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7850 (mm-30) REVERT: 0d 186 PHE cc_start: 0.8959 (t80) cc_final: 0.8713 (t80) REVERT: 0d 201 THR cc_start: 0.8905 (m) cc_final: 0.8672 (p) REVERT: 0d 205 TYR cc_start: 0.7747 (t80) cc_final: 0.7145 (t80) REVERT: 0d 209 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8281 (mmtt) REVERT: 0d 219 ASN cc_start: 0.8409 (m-40) cc_final: 0.7817 (t0) REVERT: 0d 220 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8091 (mt-10) REVERT: 0d 228 LYS cc_start: 0.8188 (mttp) cc_final: 0.7948 (mttp) REVERT: 0d 250 ILE cc_start: 0.7723 (mt) cc_final: 0.7360 (tp) REVERT: 0d 257 PHE cc_start: 0.7183 (m-10) cc_final: 0.6827 (m-10) REVERT: 0e 10 ARG cc_start: 0.8087 (mtt180) cc_final: 0.7852 (mtt180) REVERT: 0e 18 GLN cc_start: 0.8484 (tt0) cc_final: 0.7974 (tt0) REVERT: 0e 22 ARG cc_start: 0.8270 (mtp180) cc_final: 0.8065 (mtp180) REVERT: 0e 31 LEU cc_start: 0.8621 (mt) cc_final: 0.8332 (mt) REVERT: 0e 38 LEU cc_start: 0.8121 (mt) cc_final: 0.7817 (mt) REVERT: 0e 43 ASN cc_start: 0.7600 (m-40) cc_final: 0.6884 (t0) REVERT: 0e 52 PHE cc_start: 0.8143 (t80) cc_final: 0.7692 (t80) REVERT: 0e 56 SER cc_start: 0.7784 (m) cc_final: 0.7367 (p) REVERT: 0e 66 TYR cc_start: 0.7261 (t80) cc_final: 0.5955 (t80) REVERT: 0e 68 ASP cc_start: 0.8124 (t0) cc_final: 0.6840 (t0) REVERT: 0e 100 TYR cc_start: 0.7855 (t80) cc_final: 0.7347 (t80) REVERT: 0e 104 PHE cc_start: 0.5397 (m-10) cc_final: 0.5046 (m-10) REVERT: 0e 106 LEU cc_start: 0.7165 (mt) cc_final: 0.6786 (mt) REVERT: 0e 107 TYR cc_start: 0.4871 (m-10) cc_final: 0.4563 (m-10) REVERT: 0e 128 PHE cc_start: 0.7385 (t80) cc_final: 0.6583 (t80) REVERT: 0e 143 GLU cc_start: 0.8210 (tp30) cc_final: 0.7328 (tp30) REVERT: 0e 146 GLU cc_start: 0.8533 (mm-30) cc_final: 0.8195 (mm-30) REVERT: 0e 147 ILE cc_start: 0.8937 (mt) cc_final: 0.8599 (mt) REVERT: 0e 148 ILE cc_start: 0.8944 (mt) cc_final: 0.8573 (mt) REVERT: 0e 149 SER cc_start: 0.8843 (m) cc_final: 0.8344 (p) REVERT: 0e 152 GLN cc_start: 0.8430 (mt0) cc_final: 0.8042 (mt0) REVERT: 0e 153 ASN cc_start: 0.8396 (m-40) cc_final: 0.7594 (t0) REVERT: 0e 164 ASN cc_start: 0.8734 (p0) cc_final: 0.8528 (p0) REVERT: 0e 165 ASP cc_start: 0.8368 (m-30) cc_final: 0.7980 (m-30) REVERT: 0e 172 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8262 (mmmm) REVERT: 0e 175 TYR cc_start: 0.8503 (t80) cc_final: 0.7491 (t80) REVERT: 0e 177 GLN cc_start: 0.8351 (mt0) cc_final: 0.8044 (mt0) REVERT: 0e 201 THR cc_start: 0.8953 (m) cc_final: 0.8722 (p) REVERT: 0e 205 TYR cc_start: 0.7474 (t80) cc_final: 0.6911 (t80) REVERT: 0e 209 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8091 (mmtt) REVERT: 0e 219 ASN cc_start: 0.8288 (m-40) cc_final: 0.7764 (t0) REVERT: 0e 222 MET cc_start: 0.7330 (mmp) cc_final: 0.7113 (mmp) REVERT: 0e 250 ILE cc_start: 0.7780 (mt) cc_final: 0.7420 (tp) REVERT: 0e 252 SER cc_start: 0.7348 (m) cc_final: 0.6651 (p) REVERT: 0e 257 PHE cc_start: 0.7345 (m-10) cc_final: 0.6873 (m-80) REVERT: 0f 10 ARG cc_start: 0.8126 (mtt180) cc_final: 0.7889 (mtt180) REVERT: 0f 14 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8129 (mm-30) REVERT: 0f 18 GLN cc_start: 0.8525 (tt0) cc_final: 0.7791 (tt0) REVERT: 0f 22 ARG cc_start: 0.8159 (mtp180) cc_final: 0.7921 (mtp180) REVERT: 0f 26 HIS cc_start: 0.8140 (t70) cc_final: 0.7896 (t-90) REVERT: 0f 29 ASN cc_start: 0.8198 (m-40) cc_final: 0.7936 (m-40) REVERT: 0f 38 LEU cc_start: 0.8124 (mt) cc_final: 0.7897 (mt) REVERT: 0f 43 ASN cc_start: 0.7702 (m-40) cc_final: 0.7081 (t0) REVERT: 0f 52 PHE cc_start: 0.8174 (t80) cc_final: 0.7632 (t80) REVERT: 0f 54 GLU cc_start: 0.7492 (tt0) cc_final: 0.7247 (tt0) REVERT: 0f 56 SER cc_start: 0.7824 (m) cc_final: 0.7314 (p) REVERT: 0f 57 ILE cc_start: 0.7984 (mt) cc_final: 0.7530 (tp) REVERT: 0f 60 PHE cc_start: 0.7938 (m-10) cc_final: 0.7694 (m-10) REVERT: 0f 62 TYR cc_start: 0.6043 (p90) cc_final: 0.5779 (p90) REVERT: 0f 68 ASP cc_start: 0.7774 (t0) cc_final: 0.7050 (t0) REVERT: 0f 100 TYR cc_start: 0.8051 (t80) cc_final: 0.7582 (t80) REVERT: 0f 128 PHE cc_start: 0.7562 (t80) cc_final: 0.6733 (t80) REVERT: 0f 141 LEU cc_start: 0.8909 (mt) cc_final: 0.8600 (mt) REVERT: 0f 145 LYS cc_start: 0.8635 (tmtt) cc_final: 0.8094 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8526 (mm-30) cc_final: 0.7672 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8932 (mt) cc_final: 0.8428 (mt) REVERT: 0f 149 SER cc_start: 0.8851 (m) cc_final: 0.7989 (p) REVERT: 0f 152 GLN cc_start: 0.8495 (mt0) cc_final: 0.8024 (mt0) REVERT: 0f 155 GLN cc_start: 0.9071 (mm-40) cc_final: 0.8804 (mm110) REVERT: 0f 169 LEU cc_start: 0.8795 (tp) cc_final: 0.8579 (tp) REVERT: 0f 172 LYS cc_start: 0.8571 (mmtt) cc_final: 0.8290 (mmmm) REVERT: 0f 194 ASP cc_start: 0.7854 (m-30) cc_final: 0.7602 (m-30) REVERT: 0f 205 TYR cc_start: 0.7542 (t80) cc_final: 0.6239 (t80) REVERT: 0f 208 ASP cc_start: 0.7680 (m-30) cc_final: 0.6552 (m-30) REVERT: 0f 218 TRP cc_start: 0.8517 (m100) cc_final: 0.7748 (m100) REVERT: 0f 219 ASN cc_start: 0.8324 (m-40) cc_final: 0.7824 (t0) REVERT: 0f 221 MET cc_start: 0.8598 (tpt) cc_final: 0.8288 (tpt) REVERT: 0f 248 GLU cc_start: 0.7341 (mt-10) cc_final: 0.7122 (mt-10) REVERT: 0f 250 ILE cc_start: 0.7709 (mt) cc_final: 0.7444 (tp) REVERT: 0f 257 PHE cc_start: 0.6859 (m-10) cc_final: 0.6392 (m-80) REVERT: 0f 280 PHE cc_start: 0.7614 (m-10) cc_final: 0.7329 (m-10) REVERT: 0g 10 ARG cc_start: 0.8136 (mtt180) cc_final: 0.7936 (mtt180) REVERT: 0g 14 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8137 (mm-30) REVERT: 0g 16 GLN cc_start: 0.8451 (mm110) cc_final: 0.7967 (mm110) REVERT: 0g 18 GLN cc_start: 0.8542 (tt0) cc_final: 0.8075 (tt0) REVERT: 0g 22 ARG cc_start: 0.8241 (mtp180) cc_final: 0.8018 (mtp180) REVERT: 0g 33 SER cc_start: 0.7987 (m) cc_final: 0.7787 (m) REVERT: 0g 38 LEU cc_start: 0.8186 (mt) cc_final: 0.7980 (mt) REVERT: 0g 43 ASN cc_start: 0.7689 (m-40) cc_final: 0.6790 (t0) REVERT: 0g 52 PHE cc_start: 0.8238 (t80) cc_final: 0.7907 (t80) REVERT: 0g 54 GLU cc_start: 0.7611 (tt0) cc_final: 0.7366 (tt0) REVERT: 0g 56 SER cc_start: 0.7933 (m) cc_final: 0.7474 (p) REVERT: 0g 57 ILE cc_start: 0.7943 (mt) cc_final: 0.7510 (tp) REVERT: 0g 60 PHE cc_start: 0.7950 (m-10) cc_final: 0.7626 (m-10) REVERT: 0g 66 TYR cc_start: 0.7055 (t80) cc_final: 0.6072 (t80) REVERT: 0g 68 ASP cc_start: 0.8103 (t0) cc_final: 0.6571 (t0) REVERT: 0g 100 TYR cc_start: 0.8006 (t80) cc_final: 0.7370 (t80) REVERT: 0g 117 MET cc_start: 0.6217 (mtp) cc_final: 0.5218 (mtp) REVERT: 0g 128 PHE cc_start: 0.7666 (t80) cc_final: 0.7052 (t80) REVERT: 0g 141 LEU cc_start: 0.9010 (mt) cc_final: 0.8663 (mt) REVERT: 0g 143 GLU cc_start: 0.8142 (tp30) cc_final: 0.7439 (tp30) REVERT: 0g 145 LYS cc_start: 0.8717 (tmtt) cc_final: 0.8381 (tmtt) REVERT: 0g 146 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7880 (mm-30) REVERT: 0g 149 SER cc_start: 0.8721 (m) cc_final: 0.7826 (p) REVERT: 0g 152 GLN cc_start: 0.8388 (mt0) cc_final: 0.8018 (mt0) REVERT: 0g 153 ASN cc_start: 0.8333 (m-40) cc_final: 0.7990 (t0) REVERT: 0g 165 ASP cc_start: 0.8586 (m-30) cc_final: 0.7453 (m-30) REVERT: 0g 169 LEU cc_start: 0.8780 (tp) cc_final: 0.8567 (tp) REVERT: 0g 172 LYS cc_start: 0.8581 (mmtt) cc_final: 0.8318 (mmmm) REVERT: 0g 175 TYR cc_start: 0.8571 (t80) cc_final: 0.8250 (t80) REVERT: 0g 179 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7844 (mm-30) REVERT: 0g 186 PHE cc_start: 0.8959 (t80) cc_final: 0.8723 (t80) REVERT: 0g 201 THR cc_start: 0.8904 (m) cc_final: 0.8671 (p) REVERT: 0g 205 TYR cc_start: 0.7744 (t80) cc_final: 0.7140 (t80) REVERT: 0g 209 LYS cc_start: 0.8735 (mmtt) cc_final: 0.8301 (mmtt) REVERT: 0g 211 ASN cc_start: 0.8404 (m-40) cc_final: 0.8199 (t0) REVERT: 0g 219 ASN cc_start: 0.8360 (m-40) cc_final: 0.7763 (t0) REVERT: 0g 220 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8087 (mt-10) REVERT: 0g 250 ILE cc_start: 0.7726 (mt) cc_final: 0.7381 (tp) REVERT: 0g 257 PHE cc_start: 0.7179 (m-10) cc_final: 0.6792 (m-10) REVERT: 0h 10 ARG cc_start: 0.8073 (mtt180) cc_final: 0.7738 (mtt180) REVERT: 0h 14 GLU cc_start: 0.8558 (mm-30) cc_final: 0.8318 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8284 (mm110) cc_final: 0.8003 (mm110) REVERT: 0h 18 GLN cc_start: 0.8532 (tt0) cc_final: 0.7602 (tt0) REVERT: 0h 31 LEU cc_start: 0.8571 (mt) cc_final: 0.8317 (mt) REVERT: 0h 38 LEU cc_start: 0.8179 (mt) cc_final: 0.7929 (mt) REVERT: 0h 43 ASN cc_start: 0.7559 (m-40) cc_final: 0.6638 (t0) REVERT: 0h 52 PHE cc_start: 0.8090 (t80) cc_final: 0.7587 (t80) REVERT: 0h 56 SER cc_start: 0.7775 (m) cc_final: 0.7352 (p) REVERT: 0h 66 TYR cc_start: 0.7221 (t80) cc_final: 0.5909 (t80) REVERT: 0h 68 ASP cc_start: 0.8131 (t0) cc_final: 0.6823 (t0) REVERT: 0h 100 TYR cc_start: 0.7885 (t80) cc_final: 0.7357 (t80) REVERT: 0h 104 PHE cc_start: 0.5488 (m-10) cc_final: 0.4900 (m-10) REVERT: 0h 107 TYR cc_start: 0.4872 (m-10) cc_final: 0.4564 (m-10) REVERT: 0h 128 PHE cc_start: 0.7508 (t80) cc_final: 0.6694 (t80) REVERT: 0h 141 LEU cc_start: 0.9016 (mt) cc_final: 0.8815 (mt) REVERT: 0h 143 GLU cc_start: 0.8168 (tp30) cc_final: 0.7350 (tp30) REVERT: 0h 146 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8292 (mm-30) REVERT: 0h 147 ILE cc_start: 0.9042 (mt) cc_final: 0.8666 (mt) REVERT: 0h 148 ILE cc_start: 0.8962 (mt) cc_final: 0.8584 (mt) REVERT: 0h 149 SER cc_start: 0.8758 (m) cc_final: 0.8322 (p) REVERT: 0h 152 GLN cc_start: 0.8422 (mt0) cc_final: 0.8021 (mt0) REVERT: 0h 153 ASN cc_start: 0.8425 (m-40) cc_final: 0.8102 (p0) REVERT: 0h 165 ASP cc_start: 0.8424 (m-30) cc_final: 0.8133 (m-30) REVERT: 0h 172 LYS cc_start: 0.8633 (mmtt) cc_final: 0.8362 (mmmm) REVERT: 0h 175 TYR cc_start: 0.8461 (t80) cc_final: 0.7538 (t80) REVERT: 0h 177 GLN cc_start: 0.8445 (mt0) cc_final: 0.8118 (mt0) REVERT: 0h 201 THR cc_start: 0.8918 (m) cc_final: 0.8694 (p) REVERT: 0h 209 LYS cc_start: 0.8705 (mmtt) cc_final: 0.8093 (mmtt) REVERT: 0h 219 ASN cc_start: 0.8335 (m-40) cc_final: 0.7765 (t0) REVERT: 0h 220 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8312 (mt-10) REVERT: 0h 222 MET cc_start: 0.7474 (mmp) cc_final: 0.7266 (mmp) REVERT: 0h 249 GLN cc_start: 0.8020 (tt0) cc_final: 0.7694 (tt0) REVERT: 0h 250 ILE cc_start: 0.7658 (mt) cc_final: 0.7375 (tp) REVERT: 0h 256 VAL cc_start: 0.7915 (t) cc_final: 0.7708 (p) REVERT: 0h 257 PHE cc_start: 0.7118 (m-10) cc_final: 0.6630 (m-80) REVERT: 0i 10 ARG cc_start: 0.8134 (mtt180) cc_final: 0.7894 (mtt180) REVERT: 0i 14 GLU cc_start: 0.8565 (mm-30) cc_final: 0.8137 (mm-30) REVERT: 0i 18 GLN cc_start: 0.8522 (tt0) cc_final: 0.7794 (tt0) REVERT: 0i 22 ARG cc_start: 0.8167 (mtp180) cc_final: 0.7916 (mtp180) REVERT: 0i 29 ASN cc_start: 0.8203 (m-40) cc_final: 0.7942 (m-40) REVERT: 0i 38 LEU cc_start: 0.8127 (mt) cc_final: 0.7895 (mt) REVERT: 0i 43 ASN cc_start: 0.7700 (m-40) cc_final: 0.7082 (t0) REVERT: 0i 52 PHE cc_start: 0.8182 (t80) cc_final: 0.7583 (t80) REVERT: 0i 54 GLU cc_start: 0.7486 (tt0) cc_final: 0.7248 (tt0) REVERT: 0i 56 SER cc_start: 0.7812 (m) cc_final: 0.7314 (p) REVERT: 0i 57 ILE cc_start: 0.7979 (mt) cc_final: 0.7533 (tp) REVERT: 0i 60 PHE cc_start: 0.7941 (m-10) cc_final: 0.7694 (m-10) REVERT: 0i 62 TYR cc_start: 0.6043 (p90) cc_final: 0.5722 (p90) REVERT: 0i 68 ASP cc_start: 0.7696 (t0) cc_final: 0.6952 (t0) REVERT: 0i 100 TYR cc_start: 0.8049 (t80) cc_final: 0.7574 (t80) REVERT: 0i 128 PHE cc_start: 0.7567 (t80) cc_final: 0.6747 (t80) REVERT: 0i 141 LEU cc_start: 0.8910 (mt) cc_final: 0.8603 (mt) REVERT: 0i 145 LYS cc_start: 0.8654 (tmtt) cc_final: 0.8227 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7676 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8933 (mt) cc_final: 0.8432 (mt) REVERT: 0i 149 SER cc_start: 0.8855 (m) cc_final: 0.8033 (p) REVERT: 0i 152 GLN cc_start: 0.8484 (mt0) cc_final: 0.8036 (mt0) REVERT: 0i 155 GLN cc_start: 0.9052 (mm-40) cc_final: 0.8778 (mm110) REVERT: 0i 169 LEU cc_start: 0.8795 (tp) cc_final: 0.8568 (tp) REVERT: 0i 172 LYS cc_start: 0.8571 (mmtt) cc_final: 0.8291 (mmmm) REVERT: 0i 194 ASP cc_start: 0.7855 (m-30) cc_final: 0.7595 (m-30) REVERT: 0i 205 TYR cc_start: 0.7511 (t80) cc_final: 0.6203 (t80) REVERT: 0i 208 ASP cc_start: 0.7681 (m-30) cc_final: 0.6620 (m-30) REVERT: 0i 218 TRP cc_start: 0.8514 (m100) cc_final: 0.7482 (m100) REVERT: 0i 219 ASN cc_start: 0.8320 (m-40) cc_final: 0.7827 (t0) REVERT: 0i 221 MET cc_start: 0.8599 (tpt) cc_final: 0.8293 (tpt) REVERT: 0i 248 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7121 (mt-10) REVERT: 0i 250 ILE cc_start: 0.7710 (mt) cc_final: 0.7433 (tp) REVERT: 0i 257 PHE cc_start: 0.6857 (m-10) cc_final: 0.6380 (m-80) REVERT: 0i 280 PHE cc_start: 0.7619 (m-10) cc_final: 0.7334 (m-10) REVERT: 0j 14 GLU cc_start: 0.8391 (mm-30) cc_final: 0.8074 (mm-30) REVERT: 0j 16 GLN cc_start: 0.8449 (mm110) cc_final: 0.7962 (mm110) REVERT: 0j 18 GLN cc_start: 0.8541 (tt0) cc_final: 0.8076 (tt0) REVERT: 0j 22 ARG cc_start: 0.8243 (mtp180) cc_final: 0.7990 (mtp180) REVERT: 0j 33 SER cc_start: 0.7992 (m) cc_final: 0.7788 (m) REVERT: 0j 38 LEU cc_start: 0.8183 (mt) cc_final: 0.7974 (mt) REVERT: 0j 43 ASN cc_start: 0.7743 (m-40) cc_final: 0.6857 (t0) REVERT: 0j 52 PHE cc_start: 0.8240 (t80) cc_final: 0.7908 (t80) REVERT: 0j 54 GLU cc_start: 0.7600 (tt0) cc_final: 0.7356 (tt0) REVERT: 0j 56 SER cc_start: 0.7934 (m) cc_final: 0.7480 (p) REVERT: 0j 57 ILE cc_start: 0.7945 (mt) cc_final: 0.7511 (tp) REVERT: 0j 60 PHE cc_start: 0.7948 (m-10) cc_final: 0.7626 (m-10) REVERT: 0j 66 TYR cc_start: 0.7059 (t80) cc_final: 0.6101 (t80) REVERT: 0j 68 ASP cc_start: 0.8105 (t0) cc_final: 0.6627 (t0) REVERT: 0j 100 TYR cc_start: 0.8010 (t80) cc_final: 0.7375 (t80) REVERT: 0j 107 TYR cc_start: 0.5045 (m-10) cc_final: 0.4826 (m-80) REVERT: 0j 117 MET cc_start: 0.6193 (mtp) cc_final: 0.5230 (mtp) REVERT: 0j 128 PHE cc_start: 0.7673 (t80) cc_final: 0.7056 (t80) REVERT: 0j 141 LEU cc_start: 0.9014 (mt) cc_final: 0.8648 (mt) REVERT: 0j 143 GLU cc_start: 0.8140 (tp30) cc_final: 0.7440 (tp30) REVERT: 0j 145 LYS cc_start: 0.8715 (tmtt) cc_final: 0.8386 (tmtt) REVERT: 0j 146 GLU cc_start: 0.8515 (mm-30) cc_final: 0.7886 (mm-30) REVERT: 0j 149 SER cc_start: 0.8723 (m) cc_final: 0.7824 (p) REVERT: 0j 152 GLN cc_start: 0.8386 (mt0) cc_final: 0.8020 (mt0) REVERT: 0j 153 ASN cc_start: 0.8333 (m-40) cc_final: 0.7988 (t0) REVERT: 0j 165 ASP cc_start: 0.8566 (m-30) cc_final: 0.7285 (m-30) REVERT: 0j 172 LYS cc_start: 0.8575 (mmtt) cc_final: 0.8323 (mmmm) REVERT: 0j 175 TYR cc_start: 0.8581 (t80) cc_final: 0.8236 (t80) REVERT: 0j 179 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7862 (mm-30) REVERT: 0j 186 PHE cc_start: 0.8916 (t80) cc_final: 0.8696 (t80) REVERT: 0j 201 THR cc_start: 0.8905 (m) cc_final: 0.8672 (p) REVERT: 0j 205 TYR cc_start: 0.7742 (t80) cc_final: 0.7141 (t80) REVERT: 0j 209 LYS cc_start: 0.8733 (mmtt) cc_final: 0.8298 (mmtt) REVERT: 0j 219 ASN cc_start: 0.8360 (m-40) cc_final: 0.7761 (t0) REVERT: 0j 220 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8087 (mt-10) REVERT: 0j 250 ILE cc_start: 0.7724 (mt) cc_final: 0.7380 (tp) REVERT: 0j 257 PHE cc_start: 0.7176 (m-10) cc_final: 0.6789 (m-10) REVERT: 0k 10 ARG cc_start: 0.8061 (mtt180) cc_final: 0.7728 (mtt180) REVERT: 0k 14 GLU cc_start: 0.8574 (mm-30) cc_final: 0.8323 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8284 (mm110) cc_final: 0.7996 (mm110) REVERT: 0k 18 GLN cc_start: 0.8529 (tt0) cc_final: 0.7607 (tt0) REVERT: 0k 31 LEU cc_start: 0.8579 (mt) cc_final: 0.8321 (mt) REVERT: 0k 38 LEU cc_start: 0.8177 (mt) cc_final: 0.7928 (mt) REVERT: 0k 43 ASN cc_start: 0.7565 (m-40) cc_final: 0.6644 (t0) REVERT: 0k 52 PHE cc_start: 0.8142 (t80) cc_final: 0.7682 (t80) REVERT: 0k 56 SER cc_start: 0.7775 (m) cc_final: 0.7351 (p) REVERT: 0k 66 TYR cc_start: 0.7212 (t80) cc_final: 0.5889 (t80) REVERT: 0k 68 ASP cc_start: 0.8126 (t0) cc_final: 0.6822 (t0) REVERT: 0k 100 TYR cc_start: 0.7889 (t80) cc_final: 0.7358 (t80) REVERT: 0k 104 PHE cc_start: 0.5321 (m-10) cc_final: 0.4827 (m-10) REVERT: 0k 107 TYR cc_start: 0.4862 (m-10) cc_final: 0.4573 (m-10) REVERT: 0k 128 PHE cc_start: 0.7508 (t80) cc_final: 0.6704 (t80) REVERT: 0k 141 LEU cc_start: 0.9019 (mt) cc_final: 0.8816 (mt) REVERT: 0k 143 GLU cc_start: 0.8166 (tp30) cc_final: 0.7346 (tp30) REVERT: 0k 146 GLU cc_start: 0.8511 (mm-30) cc_final: 0.8287 (mm-30) REVERT: 0k 147 ILE cc_start: 0.8995 (mt) cc_final: 0.8657 (mt) REVERT: 0k 148 ILE cc_start: 0.8960 (mt) cc_final: 0.8582 (mt) REVERT: 0k 149 SER cc_start: 0.8754 (m) cc_final: 0.8379 (p) REVERT: 0k 152 GLN cc_start: 0.8425 (mt0) cc_final: 0.8027 (mt0) REVERT: 0k 153 ASN cc_start: 0.8434 (m-40) cc_final: 0.8102 (p0) REVERT: 0k 172 LYS cc_start: 0.8623 (mmtt) cc_final: 0.8369 (mmmm) REVERT: 0k 175 TYR cc_start: 0.8467 (t80) cc_final: 0.7557 (t80) REVERT: 0k 177 GLN cc_start: 0.8461 (mt0) cc_final: 0.8128 (mt0) REVERT: 0k 201 THR cc_start: 0.8922 (m) cc_final: 0.8700 (p) REVERT: 0k 209 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8096 (mmtt) REVERT: 0k 219 ASN cc_start: 0.8335 (m-40) cc_final: 0.7765 (t0) REVERT: 0k 220 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8310 (mt-10) REVERT: 0k 222 MET cc_start: 0.7481 (mmp) cc_final: 0.7270 (mmp) REVERT: 0k 249 GLN cc_start: 0.8019 (tt0) cc_final: 0.7694 (tt0) REVERT: 0k 250 ILE cc_start: 0.7662 (mt) cc_final: 0.7380 (tp) REVERT: 0k 256 VAL cc_start: 0.7916 (t) cc_final: 0.7707 (p) REVERT: 0k 257 PHE cc_start: 0.7116 (m-10) cc_final: 0.6634 (m-80) REVERT: 0l 10 ARG cc_start: 0.8135 (mtt180) cc_final: 0.7896 (mtt180) REVERT: 0l 14 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8143 (mm-30) REVERT: 0l 18 GLN cc_start: 0.8520 (tt0) cc_final: 0.7793 (tt0) REVERT: 0l 22 ARG cc_start: 0.8168 (mtp180) cc_final: 0.7899 (mtp180) REVERT: 0l 29 ASN cc_start: 0.8203 (m-40) cc_final: 0.7940 (m-40) REVERT: 0l 43 ASN cc_start: 0.7716 (m-40) cc_final: 0.7105 (t0) REVERT: 0l 52 PHE cc_start: 0.8183 (t80) cc_final: 0.7566 (t80) REVERT: 0l 56 SER cc_start: 0.7801 (m) cc_final: 0.7303 (p) REVERT: 0l 57 ILE cc_start: 0.7978 (mt) cc_final: 0.7531 (tp) REVERT: 0l 60 PHE cc_start: 0.7943 (m-10) cc_final: 0.7699 (m-10) REVERT: 0l 62 TYR cc_start: 0.6035 (p90) cc_final: 0.5710 (p90) REVERT: 0l 68 ASP cc_start: 0.7697 (t0) cc_final: 0.6957 (t0) REVERT: 0l 100 TYR cc_start: 0.8052 (t80) cc_final: 0.7578 (t80) REVERT: 0l 128 PHE cc_start: 0.7571 (t80) cc_final: 0.6752 (t80) REVERT: 0l 141 LEU cc_start: 0.8910 (mt) cc_final: 0.8611 (mt) REVERT: 0l 145 LYS cc_start: 0.8653 (tmtt) cc_final: 0.8225 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7678 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8916 (mt) cc_final: 0.8437 (mt) REVERT: 0l 149 SER cc_start: 0.8860 (m) cc_final: 0.8057 (p) REVERT: 0l 152 GLN cc_start: 0.8483 (mt0) cc_final: 0.8034 (mt0) REVERT: 0l 155 GLN cc_start: 0.9054 (mm-40) cc_final: 0.8780 (mm110) REVERT: 0l 169 LEU cc_start: 0.8791 (tp) cc_final: 0.8563 (tp) REVERT: 0l 172 LYS cc_start: 0.8571 (mmtt) cc_final: 0.8298 (mmmm) REVERT: 0l 194 ASP cc_start: 0.7853 (m-30) cc_final: 0.7597 (m-30) REVERT: 0l 205 TYR cc_start: 0.7516 (t80) cc_final: 0.6208 (t80) REVERT: 0l 208 ASP cc_start: 0.7675 (m-30) cc_final: 0.6617 (m-30) REVERT: 0l 218 TRP cc_start: 0.8515 (m100) cc_final: 0.7565 (m100) REVERT: 0l 219 ASN cc_start: 0.8321 (m-40) cc_final: 0.7828 (t0) REVERT: 0l 221 MET cc_start: 0.8589 (tpt) cc_final: 0.8306 (tpt) REVERT: 0l 248 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6883 (mt-10) REVERT: 0l 250 ILE cc_start: 0.7718 (mt) cc_final: 0.7435 (tp) REVERT: 0l 257 PHE cc_start: 0.6860 (m-10) cc_final: 0.6381 (m-80) REVERT: 0l 280 PHE cc_start: 0.7618 (m-10) cc_final: 0.7331 (m-10) REVERT: 0A 9 ARG cc_start: 0.7907 (tmt90) cc_final: 0.6993 (ttt180) REVERT: 0A 12 ILE cc_start: 0.9036 (mt) cc_final: 0.8659 (mm) REVERT: 0A 14 MET cc_start: 0.8720 (tmm) cc_final: 0.8519 (tmm) REVERT: 0A 15 TRP cc_start: 0.8950 (m100) cc_final: 0.8299 (m100) REVERT: 0A 27 LYS cc_start: 0.9329 (mttt) cc_final: 0.9113 (mtmm) REVERT: 0A 30 LYS cc_start: 0.9137 (mmtt) cc_final: 0.8696 (mtpp) REVERT: 0A 34 LYS cc_start: 0.9094 (mmtt) cc_final: 0.8882 (mmtp) REVERT: 0A 38 PHE cc_start: 0.7708 (m-10) cc_final: 0.6447 (m-10) REVERT: 0A 57 ARG cc_start: 0.8376 (mmm-85) cc_final: 0.7967 (mmm-85) REVERT: 0A 60 TYR cc_start: 0.8398 (t80) cc_final: 0.7958 (t80) REVERT: 0A 61 MET cc_start: 0.7559 (mmm) cc_final: 0.6996 (mmm) REVERT: 0A 64 ILE cc_start: 0.8989 (pt) cc_final: 0.8499 (pt) REVERT: 0A 71 LEU cc_start: 0.8371 (tp) cc_final: 0.8090 (tp) REVERT: 0A 76 LEU cc_start: 0.9052 (tp) cc_final: 0.8731 (tt) REVERT: 0A 77 GLU cc_start: 0.8026 (tt0) cc_final: 0.6399 (tt0) REVERT: 0A 79 TRP cc_start: 0.9204 (t60) cc_final: 0.8090 (t60) REVERT: 0A 80 LEU cc_start: 0.9162 (mt) cc_final: 0.8946 (mp) REVERT: 0A 89 LYS cc_start: 0.8565 (mttt) cc_final: 0.8231 (mttt) REVERT: 0A 102 GLU cc_start: 0.7019 (tt0) cc_final: 0.6277 (tt0) REVERT: 0A 105 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7718 (ttm110) REVERT: 0A 161 ASP cc_start: 0.4951 (t0) cc_final: 0.4324 (t0) REVERT: 0A 212 THR cc_start: 0.8516 (m) cc_final: 0.8183 (p) REVERT: 0A 268 MET cc_start: 0.7510 (mtm) cc_final: 0.7272 (mtm) REVERT: 0A 272 GLU cc_start: 0.7554 (tp30) cc_final: 0.7165 (tp30) REVERT: 0A 279 GLN cc_start: 0.7760 (mt0) cc_final: 0.7377 (mt0) REVERT: 0A 280 ARG cc_start: 0.8208 (ttt180) cc_final: 0.7828 (mmm-85) REVERT: 0A 281 ILE cc_start: 0.9187 (mt) cc_final: 0.8742 (pt) REVERT: 0A 292 VAL cc_start: 0.9125 (t) cc_final: 0.8575 (m) REVERT: 0B 9 ARG cc_start: 0.8346 (tmt90) cc_final: 0.7780 (tpt-90) REVERT: 0B 15 TRP cc_start: 0.8876 (m100) cc_final: 0.8336 (m100) REVERT: 0B 27 LYS cc_start: 0.9255 (mttt) cc_final: 0.8972 (mtmm) REVERT: 0B 64 ILE cc_start: 0.8652 (pt) cc_final: 0.8309 (pt) REVERT: 0B 77 GLU cc_start: 0.8150 (tt0) cc_final: 0.7530 (tt0) REVERT: 0B 79 TRP cc_start: 0.9167 (t60) cc_final: 0.8173 (t60) REVERT: 0B 84 MET cc_start: 0.8021 (mmm) cc_final: 0.7672 (mmm) REVERT: 0B 86 TYR cc_start: 0.8490 (t80) cc_final: 0.8259 (t80) REVERT: 0B 161 ASP cc_start: 0.5154 (t0) cc_final: 0.4361 (t0) REVERT: 0B 268 MET cc_start: 0.7610 (mtm) cc_final: 0.7245 (mtm) REVERT: 0B 272 GLU cc_start: 0.7487 (tp30) cc_final: 0.7067 (tp30) REVERT: 0B 279 GLN cc_start: 0.7770 (mt0) cc_final: 0.7167 (mt0) REVERT: 0B 280 ARG cc_start: 0.8202 (ttt180) cc_final: 0.7849 (ttt180) REVERT: 0B 281 ILE cc_start: 0.9236 (mt) cc_final: 0.8906 (tp) REVERT: 0B 285 MET cc_start: 0.7921 (mmm) cc_final: 0.5999 (mmm) REVERT: 0C 8 LEU cc_start: 0.8319 (tp) cc_final: 0.8115 (tp) REVERT: 0C 10 THR cc_start: 0.8649 (m) cc_final: 0.8059 (p) REVERT: 0C 12 ILE cc_start: 0.9031 (mt) cc_final: 0.8648 (tp) REVERT: 0C 15 TRP cc_start: 0.9017 (m100) cc_final: 0.8567 (m100) REVERT: 0C 27 LYS cc_start: 0.9357 (mttt) cc_final: 0.8920 (mtmm) REVERT: 0C 28 ILE cc_start: 0.9556 (mt) cc_final: 0.9173 (mm) REVERT: 0C 30 LYS cc_start: 0.9097 (mmtt) cc_final: 0.8476 (mtpp) REVERT: 0C 60 TYR cc_start: 0.8448 (t80) cc_final: 0.8213 (t80) REVERT: 0C 61 MET cc_start: 0.7593 (mmm) cc_final: 0.6940 (mmm) REVERT: 0C 63 GLU cc_start: 0.7666 (mp0) cc_final: 0.7355 (mp0) REVERT: 0C 79 TRP cc_start: 0.9204 (t60) cc_final: 0.8721 (t60) REVERT: 0C 88 ASN cc_start: 0.8465 (m-40) cc_final: 0.8206 (m-40) REVERT: 0C 92 GLU cc_start: 0.7829 (tt0) cc_final: 0.7545 (tt0) REVERT: 0C 102 GLU cc_start: 0.6800 (tt0) cc_final: 0.6304 (tt0) REVERT: 0C 109 LYS cc_start: 0.8695 (mttt) cc_final: 0.8480 (mttm) REVERT: 0C 120 ASP cc_start: 0.4589 (m-30) cc_final: 0.4195 (m-30) REVERT: 0C 197 ASN cc_start: 0.7238 (t0) cc_final: 0.7015 (t0) REVERT: 0C 212 THR cc_start: 0.8614 (m) cc_final: 0.8385 (p) REVERT: 0C 240 LEU cc_start: 0.7833 (tp) cc_final: 0.7451 (tp) REVERT: 0C 253 ASP cc_start: 0.7594 (p0) cc_final: 0.6526 (m-30) REVERT: 0C 268 MET cc_start: 0.7522 (mtm) cc_final: 0.7074 (mtm) REVERT: 0C 279 GLN cc_start: 0.7644 (mt0) cc_final: 0.7176 (mt0) REVERT: 0C 280 ARG cc_start: 0.8132 (ttt180) cc_final: 0.7932 (mtp-110) REVERT: 0C 281 ILE cc_start: 0.9188 (mt) cc_final: 0.8886 (pt) REVERT: 0C 285 MET cc_start: 0.7734 (mmm) cc_final: 0.7449 (mmm) REVERT: 0C 288 LEU cc_start: 0.8977 (mt) cc_final: 0.8562 (mt) REVERT: 0C 292 VAL cc_start: 0.9080 (t) cc_final: 0.8694 (m) REVERT: 0D 9 ARG cc_start: 0.7905 (tmt90) cc_final: 0.7600 (ttt180) REVERT: 0D 12 ILE cc_start: 0.9040 (mt) cc_final: 0.8816 (tp) REVERT: 0D 14 MET cc_start: 0.8784 (tmm) cc_final: 0.8378 (tmm) REVERT: 0D 15 TRP cc_start: 0.8961 (m100) cc_final: 0.8165 (m100) REVERT: 0D 30 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8662 (mtpp) REVERT: 0D 34 LYS cc_start: 0.9091 (mmtt) cc_final: 0.8874 (mmtp) REVERT: 0D 38 PHE cc_start: 0.7685 (m-10) cc_final: 0.6430 (m-10) REVERT: 0D 57 ARG cc_start: 0.8382 (mmm-85) cc_final: 0.7947 (mmm-85) REVERT: 0D 60 TYR cc_start: 0.8401 (t80) cc_final: 0.7935 (t80) REVERT: 0D 61 MET cc_start: 0.7556 (mmm) cc_final: 0.7011 (mmm) REVERT: 0D 64 ILE cc_start: 0.8980 (pt) cc_final: 0.8491 (pt) REVERT: 0D 71 LEU cc_start: 0.8355 (tp) cc_final: 0.8144 (tp) REVERT: 0D 76 LEU cc_start: 0.9051 (tp) cc_final: 0.8749 (tt) REVERT: 0D 77 GLU cc_start: 0.8040 (tt0) cc_final: 0.6405 (tt0) REVERT: 0D 79 TRP cc_start: 0.9206 (t60) cc_final: 0.8104 (t60) REVERT: 0D 80 LEU cc_start: 0.9157 (mt) cc_final: 0.8956 (mp) REVERT: 0D 89 LYS cc_start: 0.8548 (mttt) cc_final: 0.8330 (mmmm) REVERT: 0D 102 GLU cc_start: 0.7013 (tt0) cc_final: 0.6227 (tt0) REVERT: 0D 105 ARG cc_start: 0.7964 (ttm-80) cc_final: 0.7706 (ttm110) REVERT: 0D 161 ASP cc_start: 0.4929 (t0) cc_final: 0.4463 (t0) REVERT: 0D 212 THR cc_start: 0.8544 (m) cc_final: 0.8172 (p) REVERT: 0D 268 MET cc_start: 0.7502 (mtm) cc_final: 0.7256 (mtm) REVERT: 0D 272 GLU cc_start: 0.7551 (tp30) cc_final: 0.7199 (tp30) REVERT: 0D 279 GLN cc_start: 0.7770 (mt0) cc_final: 0.7319 (mt0) REVERT: 0D 280 ARG cc_start: 0.8204 (ttt180) cc_final: 0.7819 (mmm-85) REVERT: 0D 281 ILE cc_start: 0.9185 (mt) cc_final: 0.8807 (mp) REVERT: 0D 288 LEU cc_start: 0.8845 (mt) cc_final: 0.8637 (mp) REVERT: 0D 292 VAL cc_start: 0.9147 (t) cc_final: 0.8642 (m) REVERT: 0E 8 LEU cc_start: 0.8318 (tp) cc_final: 0.8117 (tp) REVERT: 0E 10 THR cc_start: 0.8647 (m) cc_final: 0.8058 (p) REVERT: 0E 12 ILE cc_start: 0.9035 (mt) cc_final: 0.8647 (tp) REVERT: 0E 15 TRP cc_start: 0.9016 (m100) cc_final: 0.8578 (m100) REVERT: 0E 27 LYS cc_start: 0.9355 (mttt) cc_final: 0.8922 (mtmm) REVERT: 0E 28 ILE cc_start: 0.9557 (mt) cc_final: 0.9177 (mm) REVERT: 0E 30 LYS cc_start: 0.9095 (mmtt) cc_final: 0.8817 (mtpp) REVERT: 0E 60 TYR cc_start: 0.8426 (t80) cc_final: 0.8188 (t80) REVERT: 0E 61 MET cc_start: 0.7596 (mmm) cc_final: 0.6943 (mmm) REVERT: 0E 63 GLU cc_start: 0.7661 (mp0) cc_final: 0.7357 (mp0) REVERT: 0E 79 TRP cc_start: 0.9204 (t60) cc_final: 0.8722 (t60) REVERT: 0E 88 ASN cc_start: 0.8459 (m-40) cc_final: 0.8206 (m-40) REVERT: 0E 92 GLU cc_start: 0.7826 (tt0) cc_final: 0.7548 (tt0) REVERT: 0E 102 GLU cc_start: 0.6795 (tt0) cc_final: 0.6301 (tt0) REVERT: 0E 109 LYS cc_start: 0.8699 (mttt) cc_final: 0.8484 (mttm) REVERT: 0E 120 ASP cc_start: 0.4598 (m-30) cc_final: 0.4206 (m-30) REVERT: 0E 161 ASP cc_start: 0.4913 (t0) cc_final: 0.4597 (t0) REVERT: 0E 197 ASN cc_start: 0.7278 (t0) cc_final: 0.6910 (t0) REVERT: 0E 212 THR cc_start: 0.8614 (m) cc_final: 0.8301 (p) REVERT: 0E 240 LEU cc_start: 0.7841 (tp) cc_final: 0.7590 (tp) REVERT: 0E 253 ASP cc_start: 0.7589 (p0) cc_final: 0.6540 (m-30) REVERT: 0E 258 ILE cc_start: 0.8672 (pt) cc_final: 0.8369 (pt) REVERT: 0E 268 MET cc_start: 0.7505 (mtm) cc_final: 0.7074 (mtm) REVERT: 0E 279 GLN cc_start: 0.7697 (mt0) cc_final: 0.6994 (mt0) REVERT: 0E 280 ARG cc_start: 0.8135 (ttt180) cc_final: 0.7929 (mtp-110) REVERT: 0E 281 ILE cc_start: 0.9190 (mt) cc_final: 0.8887 (pt) REVERT: 0E 285 MET cc_start: 0.7727 (mmm) cc_final: 0.7440 (mmm) REVERT: 0E 288 LEU cc_start: 0.8972 (mt) cc_final: 0.8566 (mt) REVERT: 0E 292 VAL cc_start: 0.9081 (t) cc_final: 0.8689 (m) REVERT: 0F 8 LEU cc_start: 0.8273 (tp) cc_final: 0.8052 (tp) REVERT: 0F 9 ARG cc_start: 0.8000 (tmt90) cc_final: 0.7596 (ttt180) REVERT: 0F 10 THR cc_start: 0.8694 (m) cc_final: 0.8280 (p) REVERT: 0F 14 MET cc_start: 0.8715 (tmm) cc_final: 0.8433 (tmm) REVERT: 0F 15 TRP cc_start: 0.8984 (m100) cc_final: 0.8432 (m100) REVERT: 0F 30 LYS cc_start: 0.9137 (mmtt) cc_final: 0.8356 (mtpp) REVERT: 0F 46 SER cc_start: 0.9011 (m) cc_final: 0.8782 (m) REVERT: 0F 60 TYR cc_start: 0.8370 (t80) cc_final: 0.7918 (t80) REVERT: 0F 61 MET cc_start: 0.7624 (mmm) cc_final: 0.7213 (mmm) REVERT: 0F 64 ILE cc_start: 0.8782 (pt) cc_final: 0.8373 (pt) REVERT: 0F 77 GLU cc_start: 0.8165 (tt0) cc_final: 0.7920 (tt0) REVERT: 0F 79 TRP cc_start: 0.9194 (t60) cc_final: 0.8682 (t60) REVERT: 0F 84 MET cc_start: 0.8113 (mmm) cc_final: 0.7848 (mmt) REVERT: 0F 197 ASN cc_start: 0.7316 (t0) cc_final: 0.7106 (t0) REVERT: 0F 212 THR cc_start: 0.8548 (m) cc_final: 0.8220 (p) REVERT: 0F 261 GLN cc_start: 0.7003 (mm-40) cc_final: 0.6792 (mm-40) REVERT: 0F 268 MET cc_start: 0.7589 (mtm) cc_final: 0.7191 (mtm) REVERT: 0F 272 GLU cc_start: 0.7659 (tp30) cc_final: 0.7393 (tp30) REVERT: 0F 279 GLN cc_start: 0.7593 (mt0) cc_final: 0.7001 (mt0) REVERT: 0F 280 ARG cc_start: 0.8107 (ttt180) cc_final: 0.7402 (mtp85) REVERT: 0F 281 ILE cc_start: 0.9117 (mt) cc_final: 0.8883 (pt) REVERT: 0F 285 MET cc_start: 0.7754 (mmm) cc_final: 0.7536 (mmm) REVERT: 0F 292 VAL cc_start: 0.9162 (t) cc_final: 0.8726 (m) REVERT: 0G 9 ARG cc_start: 0.7924 (tmt90) cc_final: 0.7594 (ttt180) REVERT: 0G 12 ILE cc_start: 0.9040 (mt) cc_final: 0.8812 (tp) REVERT: 0G 14 MET cc_start: 0.8801 (tmm) cc_final: 0.8380 (tmm) REVERT: 0G 15 TRP cc_start: 0.8962 (m100) cc_final: 0.8160 (m100) REVERT: 0G 30 LYS cc_start: 0.9141 (mmtt) cc_final: 0.8647 (mtpp) REVERT: 0G 34 LYS cc_start: 0.9093 (mmtt) cc_final: 0.8874 (mmtp) REVERT: 0G 38 PHE cc_start: 0.7681 (m-10) cc_final: 0.6427 (m-10) REVERT: 0G 57 ARG cc_start: 0.8378 (mmm-85) cc_final: 0.7946 (mmm-85) REVERT: 0G 60 TYR cc_start: 0.8403 (t80) cc_final: 0.7932 (t80) REVERT: 0G 61 MET cc_start: 0.7547 (mmm) cc_final: 0.7045 (mmm) REVERT: 0G 64 ILE cc_start: 0.8975 (pt) cc_final: 0.8487 (pt) REVERT: 0G 71 LEU cc_start: 0.8357 (tp) cc_final: 0.8146 (tp) REVERT: 0G 76 LEU cc_start: 0.9051 (tp) cc_final: 0.8751 (tt) REVERT: 0G 77 GLU cc_start: 0.8042 (tt0) cc_final: 0.6410 (tt0) REVERT: 0G 79 TRP cc_start: 0.9206 (t60) cc_final: 0.8105 (t60) REVERT: 0G 80 LEU cc_start: 0.9159 (mt) cc_final: 0.8957 (mp) REVERT: 0G 89 LYS cc_start: 0.8549 (mttt) cc_final: 0.8333 (mmmm) REVERT: 0G 102 GLU cc_start: 0.7011 (tt0) cc_final: 0.6223 (tt0) REVERT: 0G 105 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7715 (ttm110) REVERT: 0G 161 ASP cc_start: 0.4814 (t0) cc_final: 0.4350 (t0) REVERT: 0G 212 THR cc_start: 0.8544 (m) cc_final: 0.8173 (p) REVERT: 0G 268 MET cc_start: 0.7497 (mtm) cc_final: 0.7252 (mtm) REVERT: 0G 272 GLU cc_start: 0.7551 (tp30) cc_final: 0.7201 (tp30) REVERT: 0G 279 GLN cc_start: 0.7770 (mt0) cc_final: 0.7323 (mt0) REVERT: 0G 280 ARG cc_start: 0.8204 (ttt180) cc_final: 0.7814 (mmm-85) REVERT: 0G 281 ILE cc_start: 0.9186 (mt) cc_final: 0.8811 (mp) REVERT: 0G 292 VAL cc_start: 0.9133 (t) cc_final: 0.8606 (m) REVERT: 0H 8 LEU cc_start: 0.8272 (tp) cc_final: 0.8054 (tp) REVERT: 0H 9 ARG cc_start: 0.7994 (tmt90) cc_final: 0.7581 (ttt180) REVERT: 0H 10 THR cc_start: 0.8698 (m) cc_final: 0.8256 (p) REVERT: 0H 14 MET cc_start: 0.8724 (tmm) cc_final: 0.8468 (tmm) REVERT: 0H 15 TRP cc_start: 0.8987 (m100) cc_final: 0.8426 (m100) REVERT: 0H 30 LYS cc_start: 0.9138 (mmtt) cc_final: 0.8355 (mtpp) REVERT: 0H 60 TYR cc_start: 0.8365 (t80) cc_final: 0.7905 (t80) REVERT: 0H 61 MET cc_start: 0.7618 (mmm) cc_final: 0.7254 (mmm) REVERT: 0H 64 ILE cc_start: 0.8782 (pt) cc_final: 0.8378 (pt) REVERT: 0H 77 GLU cc_start: 0.8167 (tt0) cc_final: 0.7922 (tt0) REVERT: 0H 79 TRP cc_start: 0.9192 (t60) cc_final: 0.8671 (t60) REVERT: 0H 84 MET cc_start: 0.8143 (mmm) cc_final: 0.7884 (mmt) REVERT: 0H 197 ASN cc_start: 0.7295 (t0) cc_final: 0.7094 (t0) REVERT: 0H 212 THR cc_start: 0.8553 (m) cc_final: 0.8223 (p) REVERT: 0H 261 GLN cc_start: 0.7001 (mm-40) cc_final: 0.6790 (mm-40) REVERT: 0H 268 MET cc_start: 0.7587 (mtm) cc_final: 0.7182 (mtm) REVERT: 0H 272 GLU cc_start: 0.7657 (tp30) cc_final: 0.7398 (tp30) REVERT: 0H 279 GLN cc_start: 0.7619 (mt0) cc_final: 0.7014 (mt0) REVERT: 0H 280 ARG cc_start: 0.8111 (ttt180) cc_final: 0.7419 (mtp85) REVERT: 0H 281 ILE cc_start: 0.9121 (mt) cc_final: 0.8846 (pt) REVERT: 0H 285 MET cc_start: 0.7751 (mmm) cc_final: 0.7468 (mmm) REVERT: 0H 292 VAL cc_start: 0.9164 (t) cc_final: 0.8732 (m) REVERT: 0I 8 LEU cc_start: 0.8324 (tp) cc_final: 0.8122 (tp) REVERT: 0I 10 THR cc_start: 0.8646 (m) cc_final: 0.8064 (p) REVERT: 0I 12 ILE cc_start: 0.9034 (mt) cc_final: 0.8643 (tp) REVERT: 0I 15 TRP cc_start: 0.9018 (m100) cc_final: 0.8578 (m100) REVERT: 0I 27 LYS cc_start: 0.9355 (mttt) cc_final: 0.8920 (mtmm) REVERT: 0I 28 ILE cc_start: 0.9558 (mt) cc_final: 0.9175 (mm) REVERT: 0I 30 LYS cc_start: 0.9096 (mmtt) cc_final: 0.8819 (mtpp) REVERT: 0I 60 TYR cc_start: 0.8427 (t80) cc_final: 0.8189 (t80) REVERT: 0I 61 MET cc_start: 0.7590 (mmm) cc_final: 0.6963 (mmm) REVERT: 0I 63 GLU cc_start: 0.7672 (mp0) cc_final: 0.7363 (mp0) REVERT: 0I 79 TRP cc_start: 0.9206 (t60) cc_final: 0.8718 (t60) REVERT: 0I 88 ASN cc_start: 0.8443 (m-40) cc_final: 0.8186 (m-40) REVERT: 0I 92 GLU cc_start: 0.7821 (tt0) cc_final: 0.7610 (tt0) REVERT: 0I 102 GLU cc_start: 0.6792 (tt0) cc_final: 0.6313 (tt0) REVERT: 0I 109 LYS cc_start: 0.8699 (mttt) cc_final: 0.8477 (mttm) REVERT: 0I 120 ASP cc_start: 0.4655 (m-30) cc_final: 0.4387 (m-30) REVERT: 0I 197 ASN cc_start: 0.7246 (t0) cc_final: 0.6888 (t0) REVERT: 0I 212 THR cc_start: 0.8619 (m) cc_final: 0.8319 (p) REVERT: 0I 240 LEU cc_start: 0.7853 (tp) cc_final: 0.7624 (tp) REVERT: 0I 253 ASP cc_start: 0.7589 (p0) cc_final: 0.6533 (m-30) REVERT: 0I 261 GLN cc_start: 0.7085 (mm-40) cc_final: 0.6862 (mm-40) REVERT: 0I 268 MET cc_start: 0.7504 (mtm) cc_final: 0.7074 (mtm) REVERT: 0I 279 GLN cc_start: 0.7697 (mt0) cc_final: 0.7260 (mt0) REVERT: 0I 280 ARG cc_start: 0.8138 (ttt180) cc_final: 0.7932 (mtp-110) REVERT: 0I 281 ILE cc_start: 0.9191 (mt) cc_final: 0.8890 (pt) REVERT: 0I 285 MET cc_start: 0.7728 (mmm) cc_final: 0.7435 (mmm) REVERT: 0I 288 LEU cc_start: 0.8975 (mt) cc_final: 0.8569 (mt) REVERT: 0I 292 VAL cc_start: 0.9084 (t) cc_final: 0.8691 (m) REVERT: 0J 9 ARG cc_start: 0.8066 (tmt90) cc_final: 0.7718 (tpt-90) REVERT: 0J 14 MET cc_start: 0.8890 (tmm) cc_final: 0.8556 (tmm) REVERT: 0J 15 TRP cc_start: 0.9001 (m100) cc_final: 0.8364 (m100) REVERT: 0J 28 ILE cc_start: 0.9511 (mt) cc_final: 0.9293 (mt) REVERT: 0J 30 LYS cc_start: 0.9120 (mmtt) cc_final: 0.8742 (mtpp) REVERT: 0J 38 PHE cc_start: 0.7620 (m-10) cc_final: 0.7035 (m-80) REVERT: 0J 61 MET cc_start: 0.7556 (mmm) cc_final: 0.7036 (mmm) REVERT: 0J 62 ARG cc_start: 0.8416 (ttt180) cc_final: 0.8194 (mtp85) REVERT: 0J 64 ILE cc_start: 0.8874 (pt) cc_final: 0.7896 (pt) REVERT: 0J 71 LEU cc_start: 0.8234 (tp) cc_final: 0.8033 (tp) REVERT: 0J 76 LEU cc_start: 0.9037 (tp) cc_final: 0.8760 (tt) REVERT: 0J 79 TRP cc_start: 0.9218 (t60) cc_final: 0.8225 (t60) REVERT: 0J 80 LEU cc_start: 0.9214 (mt) cc_final: 0.8999 (mp) REVERT: 0J 103 ASN cc_start: 0.7536 (m-40) cc_final: 0.7178 (t0) REVERT: 0J 161 ASP cc_start: 0.5378 (t0) cc_final: 0.4732 (t0) REVERT: 0J 212 THR cc_start: 0.8264 (m) cc_final: 0.8003 (m) REVERT: 0J 260 THR cc_start: 0.9107 (p) cc_final: 0.8826 (p) REVERT: 0J 268 MET cc_start: 0.7520 (mtm) cc_final: 0.7311 (mtm) REVERT: 0J 272 GLU cc_start: 0.7560 (tp30) cc_final: 0.7071 (tp30) REVERT: 0J 279 GLN cc_start: 0.7809 (mt0) cc_final: 0.7400 (mt0) REVERT: 0J 280 ARG cc_start: 0.8264 (ttt180) cc_final: 0.7925 (mmm-85) REVERT: 0J 281 ILE cc_start: 0.9281 (mt) cc_final: 0.8901 (pt) REVERT: 0J 292 VAL cc_start: 0.9225 (t) cc_final: 0.8901 (m) REVERT: 0K 14 MET cc_start: 0.8806 (tmm) cc_final: 0.8114 (tmm) REVERT: 0K 27 LYS cc_start: 0.9255 (mttt) cc_final: 0.8973 (mtmm) REVERT: 0K 28 ILE cc_start: 0.9472 (mt) cc_final: 0.9249 (mt) REVERT: 0K 42 ILE cc_start: 0.9004 (tp) cc_final: 0.8696 (tp) REVERT: 0K 64 ILE cc_start: 0.8741 (pt) cc_final: 0.8433 (pt) REVERT: 0K 77 GLU cc_start: 0.8120 (tt0) cc_final: 0.7639 (tt0) REVERT: 0K 79 TRP cc_start: 0.9144 (t60) cc_final: 0.8737 (t60) REVERT: 0K 84 MET cc_start: 0.8048 (mmm) cc_final: 0.7569 (mmm) REVERT: 0K 212 THR cc_start: 0.7974 (m) cc_final: 0.7539 (m) REVERT: 0K 268 MET cc_start: 0.7631 (mtm) cc_final: 0.7236 (mtm) REVERT: 0K 272 GLU cc_start: 0.7501 (tp30) cc_final: 0.7099 (tp30) REVERT: 0K 279 GLN cc_start: 0.7691 (mt0) cc_final: 0.7149 (mt0) REVERT: 0K 280 ARG cc_start: 0.8221 (ttt180) cc_final: 0.7727 (mtp85) REVERT: 0K 281 ILE cc_start: 0.9284 (mt) cc_final: 0.8953 (pt) REVERT: 0K 285 MET cc_start: 0.7812 (mmm) cc_final: 0.7515 (mmm) REVERT: 0L 10 THR cc_start: 0.8647 (m) cc_final: 0.8071 (p) REVERT: 0L 12 ILE cc_start: 0.9034 (mt) cc_final: 0.8641 (tp) REVERT: 0L 15 TRP cc_start: 0.9017 (m100) cc_final: 0.8582 (m100) REVERT: 0L 27 LYS cc_start: 0.9359 (mttt) cc_final: 0.8917 (mtmm) REVERT: 0L 28 ILE cc_start: 0.9556 (mt) cc_final: 0.9175 (mm) REVERT: 0L 30 LYS cc_start: 0.9098 (mmtt) cc_final: 0.8819 (mtpp) REVERT: 0L 60 TYR cc_start: 0.8451 (t80) cc_final: 0.8223 (t80) REVERT: 0L 61 MET cc_start: 0.7596 (mmm) cc_final: 0.6998 (mmm) REVERT: 0L 63 GLU cc_start: 0.7671 (mp0) cc_final: 0.7363 (mp0) REVERT: 0L 79 TRP cc_start: 0.9204 (t60) cc_final: 0.8714 (t60) REVERT: 0L 88 ASN cc_start: 0.8459 (m-40) cc_final: 0.8207 (m-40) REVERT: 0L 92 GLU cc_start: 0.7832 (tt0) cc_final: 0.7602 (tt0) REVERT: 0L 102 GLU cc_start: 0.6802 (tt0) cc_final: 0.6299 (tt0) REVERT: 0L 109 LYS cc_start: 0.8694 (mttt) cc_final: 0.8476 (mttm) REVERT: 0L 120 ASP cc_start: 0.4632 (m-30) cc_final: 0.4351 (m-30) REVERT: 0L 197 ASN cc_start: 0.7234 (t0) cc_final: 0.7015 (t0) REVERT: 0L 212 THR cc_start: 0.8608 (m) cc_final: 0.8364 (p) REVERT: 0L 240 LEU cc_start: 0.7839 (tp) cc_final: 0.7479 (tp) REVERT: 0L 253 ASP cc_start: 0.7592 (p0) cc_final: 0.6533 (m-30) REVERT: 0L 268 MET cc_start: 0.7512 (mtm) cc_final: 0.7075 (mtm) REVERT: 0L 279 GLN cc_start: 0.7701 (mt0) cc_final: 0.7255 (mt0) REVERT: 0L 280 ARG cc_start: 0.8138 (ttt180) cc_final: 0.7922 (mtp-110) REVERT: 0L 281 ILE cc_start: 0.9192 (mt) cc_final: 0.8887 (pt) REVERT: 0L 285 MET cc_start: 0.7732 (mmm) cc_final: 0.7447 (mmm) REVERT: 0L 288 LEU cc_start: 0.8977 (mt) cc_final: 0.8567 (mt) REVERT: 0L 292 VAL cc_start: 0.9081 (t) cc_final: 0.8692 (m) REVERT: A 23 ARG cc_start: 0.8230 (mmt180) cc_final: 0.7977 (mmt180) REVERT: A 27 THR cc_start: 0.9079 (m) cc_final: 0.8789 (p) REVERT: A 32 SER cc_start: 0.8475 (p) cc_final: 0.8163 (p) REVERT: A 35 LEU cc_start: 0.8828 (mt) cc_final: 0.7769 (mt) REVERT: A 39 MET cc_start: 0.8295 (mmm) cc_final: 0.7374 (mmm) REVERT: A 64 MET cc_start: 0.6805 (ttt) cc_final: 0.6536 (mmm) REVERT: B 32 SER cc_start: 0.7757 (t) cc_final: 0.7245 (t) REVERT: B 39 MET cc_start: 0.8244 (ttp) cc_final: 0.6826 (ttp) REVERT: B 41 LYS cc_start: 0.9013 (mttt) cc_final: 0.8644 (mttt) REVERT: B 47 ASN cc_start: 0.8273 (m-40) cc_final: 0.7908 (t0) REVERT: B 55 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8380 (mt-10) REVERT: B 61 ASN cc_start: 0.7678 (m-40) cc_final: 0.7228 (m110) REVERT: B 64 MET cc_start: 0.5761 (mtm) cc_final: 0.5127 (tpp) REVERT: C 39 MET cc_start: 0.8131 (mtt) cc_final: 0.7929 (mtm) REVERT: C 48 GLU cc_start: 0.8025 (tt0) cc_final: 0.7153 (tp30) REVERT: C 55 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7803 (mt-10) REVERT: D 35 LEU cc_start: 0.8786 (mt) cc_final: 0.7970 (mt) REVERT: D 39 MET cc_start: 0.8015 (mmm) cc_final: 0.6896 (mmm) REVERT: D 43 ILE cc_start: 0.8764 (mt) cc_final: 0.8528 (mt) REVERT: E 39 MET cc_start: 0.8313 (ttp) cc_final: 0.6453 (ttp) REVERT: E 41 LYS cc_start: 0.9012 (mttt) cc_final: 0.8664 (mttt) REVERT: E 47 ASN cc_start: 0.8453 (m-40) cc_final: 0.8215 (t0) REVERT: E 48 GLU cc_start: 0.8411 (mt-10) cc_final: 0.8142 (mt-10) REVERT: E 55 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8123 (mt-10) REVERT: E 58 GLU cc_start: 0.8835 (tp30) cc_final: 0.8612 (tp30) REVERT: E 61 ASN cc_start: 0.7482 (m-40) cc_final: 0.7126 (m110) REVERT: E 64 MET cc_start: 0.6208 (mtm) cc_final: 0.5622 (tpp) REVERT: F 17 MET cc_start: 0.8260 (mmp) cc_final: 0.7973 (mmp) REVERT: F 41 LYS cc_start: 0.8577 (mtpt) cc_final: 0.8259 (mttm) REVERT: F 43 ILE cc_start: 0.8546 (mt) cc_final: 0.8052 (mm) REVERT: F 45 TYR cc_start: 0.8313 (t80) cc_final: 0.7889 (t80) REVERT: F 47 ASN cc_start: 0.8080 (m-40) cc_final: 0.7479 (m-40) REVERT: F 48 GLU cc_start: 0.7816 (tt0) cc_final: 0.6874 (tp30) REVERT: F 55 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7800 (mt-10) REVERT: F 58 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7877 (mm-30) REVERT: F 62 LYS cc_start: 0.8312 (mttt) cc_final: 0.8097 (mtmm) REVERT: F 64 MET cc_start: 0.7074 (mtt) cc_final: 0.6372 (ptp) REVERT: G 27 THR cc_start: 0.9030 (m) cc_final: 0.8787 (p) REVERT: G 35 LEU cc_start: 0.8874 (mt) cc_final: 0.7590 (mt) REVERT: G 38 LYS cc_start: 0.8803 (mttt) cc_final: 0.8583 (mttp) REVERT: G 39 MET cc_start: 0.8139 (mmm) cc_final: 0.6446 (mmm) REVERT: G 42 ILE cc_start: 0.8722 (mt) cc_final: 0.8517 (mt) REVERT: G 43 ILE cc_start: 0.8721 (mt) cc_final: 0.8487 (mt) REVERT: H 32 SER cc_start: 0.7880 (t) cc_final: 0.6945 (t) REVERT: H 39 MET cc_start: 0.8111 (ttp) cc_final: 0.6301 (ttp) REVERT: H 41 LYS cc_start: 0.9068 (mttt) cc_final: 0.8754 (mttt) REVERT: H 47 ASN cc_start: 0.8473 (m-40) cc_final: 0.7986 (t0) REVERT: H 48 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8045 (mt-10) REVERT: H 54 ASN cc_start: 0.7505 (m-40) cc_final: 0.7110 (m-40) REVERT: H 55 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8242 (mt-10) REVERT: H 61 ASN cc_start: 0.7475 (m-40) cc_final: 0.7075 (m110) REVERT: H 64 MET cc_start: 0.6155 (mtm) cc_final: 0.5474 (tpp) REVERT: I 22 GLU cc_start: 0.8063 (mt-10) cc_final: 0.7769 (mt-10) REVERT: I 31 GLU cc_start: 0.7653 (mm-30) cc_final: 0.7391 (mm-30) REVERT: I 43 ILE cc_start: 0.8515 (mt) cc_final: 0.8121 (mm) REVERT: I 45 TYR cc_start: 0.8320 (t80) cc_final: 0.8010 (t80) REVERT: I 47 ASN cc_start: 0.8300 (m-40) cc_final: 0.7772 (m-40) REVERT: I 48 GLU cc_start: 0.7854 (tt0) cc_final: 0.6577 (tp30) REVERT: I 52 VAL cc_start: 0.8110 (p) cc_final: 0.7808 (t) REVERT: I 55 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7874 (mt-10) REVERT: I 60 TRP cc_start: 0.4701 (m-10) cc_final: 0.3290 (m-10) REVERT: I 61 ASN cc_start: 0.7910 (m-40) cc_final: 0.7173 (m-40) REVERT: I 64 MET cc_start: 0.6498 (mtt) cc_final: 0.5087 (ttp) REVERT: J 23 ARG cc_start: 0.8237 (mmt180) cc_final: 0.7986 (mmt180) REVERT: J 27 THR cc_start: 0.9078 (m) cc_final: 0.8843 (p) REVERT: J 32 SER cc_start: 0.8487 (p) cc_final: 0.8169 (p) REVERT: J 35 LEU cc_start: 0.8843 (mt) cc_final: 0.7781 (mt) REVERT: J 39 MET cc_start: 0.8291 (mmm) cc_final: 0.7378 (mmm) REVERT: J 64 MET cc_start: 0.6764 (ttt) cc_final: 0.6530 (mmm) REVERT: K 32 SER cc_start: 0.7779 (t) cc_final: 0.7018 (t) REVERT: K 39 MET cc_start: 0.8199 (ttp) cc_final: 0.6771 (ttp) REVERT: K 41 LYS cc_start: 0.9017 (mttt) cc_final: 0.8650 (mttt) REVERT: K 47 ASN cc_start: 0.8273 (m-40) cc_final: 0.7914 (t0) REVERT: K 55 GLU cc_start: 0.8622 (mt-10) cc_final: 0.8376 (mt-10) REVERT: K 61 ASN cc_start: 0.7684 (m-40) cc_final: 0.7218 (m110) REVERT: K 64 MET cc_start: 0.5770 (mtm) cc_final: 0.5140 (tpp) REVERT: L 48 GLU cc_start: 0.8055 (tt0) cc_final: 0.7181 (tp30) REVERT: L 55 GLU cc_start: 0.8497 (mt-10) cc_final: 0.7864 (mt-10) REVERT: M 35 LEU cc_start: 0.8777 (mt) cc_final: 0.7959 (mt) REVERT: M 39 MET cc_start: 0.8016 (mmm) cc_final: 0.6907 (mmm) REVERT: M 43 ILE cc_start: 0.8761 (mt) cc_final: 0.8529 (mt) REVERT: N 32 SER cc_start: 0.7827 (t) cc_final: 0.6955 (p) REVERT: N 39 MET cc_start: 0.8301 (ttp) cc_final: 0.6469 (ttp) REVERT: N 41 LYS cc_start: 0.8976 (mttt) cc_final: 0.8644 (mttt) REVERT: N 47 ASN cc_start: 0.8450 (m-40) cc_final: 0.8225 (t0) REVERT: N 55 GLU cc_start: 0.8443 (mt-10) cc_final: 0.8125 (mt-10) REVERT: N 58 GLU cc_start: 0.8835 (tp30) cc_final: 0.8614 (tp30) REVERT: N 61 ASN cc_start: 0.7472 (m-40) cc_final: 0.7125 (m110) REVERT: N 64 MET cc_start: 0.6193 (mtm) cc_final: 0.5606 (tpp) REVERT: O 17 MET cc_start: 0.8254 (mmp) cc_final: 0.8009 (mmp) REVERT: O 43 ILE cc_start: 0.8539 (mt) cc_final: 0.8047 (mm) REVERT: O 45 TYR cc_start: 0.8324 (t80) cc_final: 0.7898 (t80) REVERT: O 47 ASN cc_start: 0.8077 (m-40) cc_final: 0.7502 (m-40) REVERT: O 48 GLU cc_start: 0.7799 (tt0) cc_final: 0.6856 (tp30) REVERT: O 55 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7803 (mt-10) REVERT: O 58 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7871 (mm-30) REVERT: O 62 LYS cc_start: 0.8300 (mttt) cc_final: 0.8090 (mtmm) REVERT: O 64 MET cc_start: 0.7088 (mtt) cc_final: 0.6386 (ptp) REVERT: P 27 THR cc_start: 0.9038 (m) cc_final: 0.8767 (p) REVERT: P 35 LEU cc_start: 0.8863 (mt) cc_final: 0.7588 (mt) REVERT: P 38 LYS cc_start: 0.8787 (mttt) cc_final: 0.8463 (mttp) REVERT: P 39 MET cc_start: 0.8159 (mmm) cc_final: 0.6453 (mmm) REVERT: P 43 ILE cc_start: 0.8694 (mt) cc_final: 0.8446 (mt) REVERT: Q 32 SER cc_start: 0.7887 (t) cc_final: 0.7304 (p) REVERT: Q 39 MET cc_start: 0.8116 (ttp) cc_final: 0.6305 (ttp) REVERT: Q 41 LYS cc_start: 0.9065 (mttt) cc_final: 0.8752 (mttt) REVERT: Q 47 ASN cc_start: 0.8494 (m-40) cc_final: 0.8020 (t0) REVERT: Q 48 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8042 (mt-10) REVERT: Q 54 ASN cc_start: 0.7498 (m-40) cc_final: 0.7102 (m-40) REVERT: Q 55 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8226 (mt-10) REVERT: Q 61 ASN cc_start: 0.7468 (m-40) cc_final: 0.7067 (m110) REVERT: Q 64 MET cc_start: 0.6145 (mtm) cc_final: 0.5469 (tpp) REVERT: R 22 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7769 (mt-10) REVERT: R 31 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7397 (mm-30) REVERT: R 43 ILE cc_start: 0.8508 (mt) cc_final: 0.8117 (mm) REVERT: R 45 TYR cc_start: 0.8344 (t80) cc_final: 0.8076 (t80) REVERT: R 47 ASN cc_start: 0.8298 (m-40) cc_final: 0.7776 (m-40) REVERT: R 48 GLU cc_start: 0.7838 (tt0) cc_final: 0.6588 (tp30) REVERT: R 52 VAL cc_start: 0.8091 (p) cc_final: 0.7887 (t) REVERT: R 60 TRP cc_start: 0.4719 (m-10) cc_final: 0.3270 (m-10) REVERT: R 61 ASN cc_start: 0.7904 (m-40) cc_final: 0.7445 (m-40) REVERT: R 64 MET cc_start: 0.6444 (mtt) cc_final: 0.4936 (ttp) REVERT: S 23 ARG cc_start: 0.8245 (mmt180) cc_final: 0.7957 (mmt180) REVERT: S 27 THR cc_start: 0.9026 (m) cc_final: 0.8793 (p) REVERT: S 32 SER cc_start: 0.8446 (p) cc_final: 0.8114 (p) REVERT: S 35 LEU cc_start: 0.8809 (mt) cc_final: 0.7743 (mt) REVERT: S 39 MET cc_start: 0.8328 (mmm) cc_final: 0.7457 (mmm) REVERT: S 64 MET cc_start: 0.6845 (ttt) cc_final: 0.6595 (mmm) REVERT: T 32 SER cc_start: 0.7755 (t) cc_final: 0.6977 (t) REVERT: T 39 MET cc_start: 0.8275 (ttp) cc_final: 0.6943 (ttp) REVERT: T 41 LYS cc_start: 0.9005 (mttt) cc_final: 0.8641 (mttt) REVERT: T 47 ASN cc_start: 0.8265 (m-40) cc_final: 0.7900 (t0) REVERT: T 55 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8376 (mt-10) REVERT: T 61 ASN cc_start: 0.7679 (m-40) cc_final: 0.7218 (m110) REVERT: T 64 MET cc_start: 0.5761 (mtm) cc_final: 0.5081 (tpp) REVERT: U 21 TYR cc_start: 0.8174 (t80) cc_final: 0.7888 (t80) REVERT: U 39 MET cc_start: 0.8323 (mtt) cc_final: 0.8091 (mtm) REVERT: U 41 LYS cc_start: 0.8573 (mtpt) cc_final: 0.8341 (mttp) REVERT: U 43 ILE cc_start: 0.8384 (mt) cc_final: 0.7858 (mm) REVERT: U 47 ASN cc_start: 0.8217 (m-40) cc_final: 0.7868 (m-40) REVERT: U 48 GLU cc_start: 0.7938 (tt0) cc_final: 0.6632 (tp30) REVERT: U 51 LYS cc_start: 0.8598 (ttpp) cc_final: 0.7710 (ttpp) REVERT: U 52 VAL cc_start: 0.7758 (p) cc_final: 0.7346 (t) REVERT: U 55 GLU cc_start: 0.8430 (mt-10) cc_final: 0.7750 (mt-10) REVERT: U 62 LYS cc_start: 0.8522 (mttt) cc_final: 0.8294 (mtmm) REVERT: V 35 LEU cc_start: 0.8702 (mt) cc_final: 0.7892 (mt) REVERT: V 39 MET cc_start: 0.8151 (mmm) cc_final: 0.6979 (mmm) REVERT: W 32 SER cc_start: 0.7791 (t) cc_final: 0.7043 (p) REVERT: W 38 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8110 (tttm) REVERT: W 39 MET cc_start: 0.8361 (ttp) cc_final: 0.6532 (ttp) REVERT: W 41 LYS cc_start: 0.8962 (mttt) cc_final: 0.8632 (mttt) REVERT: W 47 ASN cc_start: 0.8442 (m-40) cc_final: 0.8213 (t0) REVERT: W 48 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8120 (mt-10) REVERT: W 55 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8107 (mt-10) REVERT: W 58 GLU cc_start: 0.8837 (tp30) cc_final: 0.8620 (tp30) REVERT: W 61 ASN cc_start: 0.7476 (m-40) cc_final: 0.7107 (m110) REVERT: W 64 MET cc_start: 0.6193 (mtm) cc_final: 0.5626 (tpp) REVERT: X 17 MET cc_start: 0.8197 (mmp) cc_final: 0.7945 (mmp) REVERT: X 39 MET cc_start: 0.8383 (mtt) cc_final: 0.8165 (mtt) REVERT: X 41 LYS cc_start: 0.8587 (mtpt) cc_final: 0.8384 (mttp) REVERT: X 43 ILE cc_start: 0.8501 (mt) cc_final: 0.7958 (mm) REVERT: X 45 TYR cc_start: 0.8308 (t80) cc_final: 0.8022 (t80) REVERT: X 47 ASN cc_start: 0.8181 (m-40) cc_final: 0.7574 (m-40) REVERT: X 48 GLU cc_start: 0.7680 (tt0) cc_final: 0.6897 (tp30) REVERT: X 55 GLU cc_start: 0.8380 (mt-10) cc_final: 0.7892 (mt-10) REVERT: X 58 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7925 (mm-30) REVERT: X 61 ASN cc_start: 0.7927 (m-40) cc_final: 0.7627 (m110) REVERT: X 64 MET cc_start: 0.7067 (mtt) cc_final: 0.6359 (ptp) REVERT: Y 27 THR cc_start: 0.9027 (m) cc_final: 0.8800 (p) REVERT: Y 35 LEU cc_start: 0.8849 (mt) cc_final: 0.7532 (mt) REVERT: Y 38 LYS cc_start: 0.8808 (mttt) cc_final: 0.8580 (mttp) REVERT: Y 39 MET cc_start: 0.8165 (mmm) cc_final: 0.6493 (mmm) REVERT: Y 42 ILE cc_start: 0.8719 (mt) cc_final: 0.8516 (mt) REVERT: Y 43 ILE cc_start: 0.8738 (mt) cc_final: 0.8507 (mt) REVERT: Y 45 TYR cc_start: 0.8260 (m-80) cc_final: 0.8043 (m-10) REVERT: Z 38 LYS cc_start: 0.8755 (ttmm) cc_final: 0.7972 (tttm) REVERT: Z 39 MET cc_start: 0.8106 (ttp) cc_final: 0.6260 (ttp) REVERT: Z 41 LYS cc_start: 0.9064 (mttt) cc_final: 0.8750 (mttt) REVERT: Z 47 ASN cc_start: 0.8491 (m-40) cc_final: 0.8017 (t0) REVERT: Z 48 GLU cc_start: 0.8385 (mt-10) cc_final: 0.8047 (mt-10) REVERT: Z 54 ASN cc_start: 0.7506 (m-40) cc_final: 0.7106 (m-40) REVERT: Z 55 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8236 (mt-10) REVERT: Z 61 ASN cc_start: 0.7470 (m-40) cc_final: 0.7071 (m110) REVERT: Z 64 MET cc_start: 0.6147 (mtm) cc_final: 0.5473 (tpp) REVERT: a 16 MET cc_start: 0.8172 (mmm) cc_final: 0.7944 (mmm) REVERT: a 22 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7809 (mt-10) REVERT: a 31 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7316 (mm-30) REVERT: a 36 LEU cc_start: 0.8756 (tp) cc_final: 0.8386 (tp) REVERT: a 43 ILE cc_start: 0.8574 (mt) cc_final: 0.8269 (mm) REVERT: a 47 ASN cc_start: 0.8356 (m-40) cc_final: 0.7845 (m-40) REVERT: a 48 GLU cc_start: 0.7831 (tt0) cc_final: 0.6562 (tp30) REVERT: a 52 VAL cc_start: 0.8113 (p) cc_final: 0.7851 (t) REVERT: a 55 GLU cc_start: 0.8320 (mt-10) cc_final: 0.7810 (mt-10) REVERT: a 60 TRP cc_start: 0.4742 (m-10) cc_final: 0.3280 (m-10) REVERT: a 61 ASN cc_start: 0.7771 (m-40) cc_final: 0.7273 (m-40) REVERT: a 64 MET cc_start: 0.6463 (mtt) cc_final: 0.4999 (ttp) REVERT: b 23 ARG cc_start: 0.8240 (mmt180) cc_final: 0.7982 (mmt180) REVERT: b 27 THR cc_start: 0.9052 (m) cc_final: 0.8814 (p) REVERT: b 32 SER cc_start: 0.8478 (p) cc_final: 0.8148 (p) REVERT: b 35 LEU cc_start: 0.8845 (mt) cc_final: 0.7789 (mt) REVERT: b 39 MET cc_start: 0.8235 (mmm) cc_final: 0.7345 (mmm) REVERT: c 39 MET cc_start: 0.8229 (ttp) cc_final: 0.6801 (ttp) REVERT: c 41 LYS cc_start: 0.9016 (mttt) cc_final: 0.8646 (mttt) REVERT: c 47 ASN cc_start: 0.8273 (m-40) cc_final: 0.7913 (t0) REVERT: c 55 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8376 (mt-10) REVERT: c 61 ASN cc_start: 0.7680 (m-40) cc_final: 0.7225 (m110) REVERT: c 64 MET cc_start: 0.5764 (mtm) cc_final: 0.5152 (tpp) REVERT: d 39 MET cc_start: 0.8143 (mtt) cc_final: 0.7942 (mtm) REVERT: d 48 GLU cc_start: 0.8063 (tt0) cc_final: 0.7192 (tp30) REVERT: d 55 GLU cc_start: 0.8526 (mt-10) cc_final: 0.7897 (mt-10) REVERT: e 35 LEU cc_start: 0.8739 (mt) cc_final: 0.7943 (mt) REVERT: e 39 MET cc_start: 0.8080 (mmm) cc_final: 0.6960 (mmm) REVERT: f 38 LYS cc_start: 0.8635 (ttmm) cc_final: 0.8021 (tttm) REVERT: f 39 MET cc_start: 0.8199 (ttp) cc_final: 0.6378 (ttp) REVERT: f 41 LYS cc_start: 0.9007 (mttt) cc_final: 0.8644 (mttt) REVERT: f 47 ASN cc_start: 0.8440 (m-40) cc_final: 0.8218 (t0) REVERT: f 55 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8118 (mt-10) REVERT: f 58 GLU cc_start: 0.8835 (tp30) cc_final: 0.8618 (tp30) REVERT: f 61 ASN cc_start: 0.7447 (m-40) cc_final: 0.7116 (m110) REVERT: f 64 MET cc_start: 0.6147 (mtm) cc_final: 0.5402 (tpp) REVERT: g 22 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7844 (mt-10) REVERT: g 38 LYS cc_start: 0.8681 (tptt) cc_final: 0.8476 (tptt) REVERT: g 42 ILE cc_start: 0.8931 (mt) cc_final: 0.8724 (mt) REVERT: g 43 ILE cc_start: 0.8496 (mt) cc_final: 0.8117 (mm) REVERT: g 45 TYR cc_start: 0.8300 (t80) cc_final: 0.8056 (t80) REVERT: g 47 ASN cc_start: 0.8346 (m-40) cc_final: 0.7786 (m-40) REVERT: g 48 GLU cc_start: 0.7496 (tt0) cc_final: 0.6453 (tp30) REVERT: g 51 LYS cc_start: 0.8692 (ttpp) cc_final: 0.7854 (ttpp) REVERT: g 55 GLU cc_start: 0.8385 (mt-10) cc_final: 0.7961 (mt-10) REVERT: g 61 ASN cc_start: 0.8119 (m-40) cc_final: 0.7404 (m-40) REVERT: g 64 MET cc_start: 0.7267 (mtt) cc_final: 0.5844 (ttp) REVERT: h 27 THR cc_start: 0.9035 (m) cc_final: 0.8796 (p) REVERT: h 35 LEU cc_start: 0.8857 (mt) cc_final: 0.7553 (mt) REVERT: h 38 LYS cc_start: 0.8811 (mttt) cc_final: 0.8474 (mttp) REVERT: h 39 MET cc_start: 0.8147 (mmm) cc_final: 0.6521 (mmm) REVERT: h 43 ILE cc_start: 0.8725 (mt) cc_final: 0.8506 (mt) REVERT: h 45 TYR cc_start: 0.8196 (m-80) cc_final: 0.7990 (m-10) REVERT: i 32 SER cc_start: 0.7881 (t) cc_final: 0.6931 (t) REVERT: i 39 MET cc_start: 0.8113 (ttp) cc_final: 0.6362 (ttp) REVERT: i 41 LYS cc_start: 0.9062 (mttt) cc_final: 0.8747 (mttt) REVERT: i 47 ASN cc_start: 0.8472 (m-40) cc_final: 0.7987 (t0) REVERT: i 48 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8049 (mt-10) REVERT: i 54 ASN cc_start: 0.7491 (m-40) cc_final: 0.7093 (m-40) REVERT: i 55 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8237 (mt-10) REVERT: i 61 ASN cc_start: 0.7480 (m-40) cc_final: 0.7079 (m110) REVERT: i 64 MET cc_start: 0.6160 (mtm) cc_final: 0.5446 (tpp) REVERT: j 22 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7676 (mt-10) REVERT: j 31 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7333 (mm-30) REVERT: j 39 MET cc_start: 0.8378 (mtt) cc_final: 0.8165 (mtp) REVERT: j 43 ILE cc_start: 0.8562 (mt) cc_final: 0.8192 (mm) REVERT: j 47 ASN cc_start: 0.8389 (m-40) cc_final: 0.7870 (m-40) REVERT: j 48 GLU cc_start: 0.7704 (tt0) cc_final: 0.6479 (tp30) REVERT: j 55 GLU cc_start: 0.8313 (mt-10) cc_final: 0.7799 (mt-10) REVERT: j 60 TRP cc_start: 0.4793 (m-10) cc_final: 0.3427 (m-10) REVERT: j 61 ASN cc_start: 0.7785 (m-40) cc_final: 0.6606 (m110) REVERT: j 64 MET cc_start: 0.6699 (mtt) cc_final: 0.5172 (ttp) outliers start: 0 outliers final: 0 residues processed: 4012 average time/residue: 0.7855 time to fit residues: 5181.4259 Evaluate side-chains 3462 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3462 time to evaluate : 6.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 729 optimal weight: 0.7980 chunk 654 optimal weight: 4.9990 chunk 363 optimal weight: 0.7980 chunk 223 optimal weight: 0.9980 chunk 441 optimal weight: 4.9990 chunk 349 optimal weight: 1.9990 chunk 677 optimal weight: 0.9980 chunk 262 optimal weight: 4.9990 chunk 411 optimal weight: 1.9990 chunk 504 optimal weight: 0.5980 chunk 784 optimal weight: 0.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 173 GLN 0b 77 ASN 0b 211 ASN 0c 16 GLN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 211 ASN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 173 GLN 0e 32 GLN 0e 77 ASN 0e 211 ASN ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 211 ASN ** 0g 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 32 GLN 0h 77 ASN 0h 211 ASN ** 0i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 211 ASN 0j 173 GLN 0k 77 ASN 0k 211 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 173 GLN 0l 211 ASN ** 0A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0A 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 197 ASN 0A 245 ASN 0A 279 GLN ** 0B 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 196 HIS ** 0B 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 245 ASN 0D 279 GLN ** 0E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 279 GLN ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 245 ASN 0G 279 GLN ** 0H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 196 HIS 0J 279 GLN ** 0K 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7106 moved from start: 0.2845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 73080 Z= 0.236 Angle : 0.718 10.163 98748 Z= 0.383 Chirality : 0.042 0.193 10800 Planarity : 0.005 0.072 12804 Dihedral : 5.737 37.109 9528 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 14.75 Ramachandran Plot: Outliers : 0.33 % Allowed : 5.37 % Favored : 94.30 % Rotamer: Outliers : 2.93 % Allowed : 12.63 % Favored : 84.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.14 % 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: -2.36 (0.08), residues: 8664 helix: -0.76 (0.08), residues: 3816 sheet: -1.73 (0.11), residues: 1680 loop : -2.30 (0.10), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP T 60 HIS 0.006 0.001 HIS X 44 PHE 0.029 0.002 PHE0A 163 TYR 0.023 0.002 TYR0A 86 ARG 0.008 0.001 ARG0F 62 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3822 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 3592 time to evaluate : 6.611 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.8311 (mm-30) cc_final: 0.8062 (mm-30) REVERT: 0a 16 GLN cc_start: 0.8481 (mm110) cc_final: 0.8135 (mm110) REVERT: 0a 22 ARG cc_start: 0.8239 (mtp180) cc_final: 0.7975 (mtp180) REVERT: 0a 26 HIS cc_start: 0.8005 (t-90) cc_final: 0.7427 (t70) REVERT: 0a 29 ASN cc_start: 0.8432 (m-40) cc_final: 0.7776 (p0) REVERT: 0a 38 LEU cc_start: 0.8226 (mt) cc_final: 0.7940 (mt) REVERT: 0a 43 ASN cc_start: 0.7772 (m-40) cc_final: 0.6897 (t0) REVERT: 0a 54 GLU cc_start: 0.7509 (tt0) cc_final: 0.7303 (tt0) REVERT: 0a 56 SER cc_start: 0.7645 (m) cc_final: 0.7436 (p) REVERT: 0a 60 PHE cc_start: 0.7897 (m-10) cc_final: 0.7628 (m-10) REVERT: 0a 62 TYR cc_start: 0.6327 (p90) cc_final: 0.5898 (p90) REVERT: 0a 66 TYR cc_start: 0.7061 (t80) cc_final: 0.6111 (t80) REVERT: 0a 68 ASP cc_start: 0.7957 (t0) cc_final: 0.6636 (t0) REVERT: 0a 100 TYR cc_start: 0.7969 (t80) cc_final: 0.7347 (t80) REVERT: 0a 141 LEU cc_start: 0.8916 (mt) cc_final: 0.8628 (mt) REVERT: 0a 143 GLU cc_start: 0.7998 (tp30) cc_final: 0.7446 (tp30) REVERT: 0a 145 LYS cc_start: 0.8943 (tmtt) cc_final: 0.8401 (tmtt) REVERT: 0a 146 GLU cc_start: 0.8621 (mm-30) cc_final: 0.7808 (mm-30) REVERT: 0a 149 SER cc_start: 0.8867 (m) cc_final: 0.8453 (p) REVERT: 0a 175 TYR cc_start: 0.8501 (t80) cc_final: 0.7863 (t80) REVERT: 0a 177 GLN cc_start: 0.8588 (mt0) cc_final: 0.8311 (mt0) REVERT: 0a 201 THR cc_start: 0.8972 (m) cc_final: 0.8692 (p) REVERT: 0a 213 GLN cc_start: 0.8661 (tp40) cc_final: 0.8380 (tp40) REVERT: 0a 219 ASN cc_start: 0.8099 (m-40) cc_final: 0.7853 (t0) REVERT: 0a 220 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8172 (mt-10) REVERT: 0a 222 MET cc_start: 0.7748 (mmp) cc_final: 0.7282 (mmp) REVERT: 0a 257 PHE cc_start: 0.7608 (m-10) cc_final: 0.7193 (m-10) REVERT: 0b 10 ARG cc_start: 0.7982 (mtt180) cc_final: 0.7763 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7730 (tp) cc_final: 0.7496 (mm) REVERT: 0b 16 GLN cc_start: 0.8261 (mm110) cc_final: 0.8058 (mm110) REVERT: 0b 18 GLN cc_start: 0.8470 (tt0) cc_final: 0.7779 (tt0) REVERT: 0b 29 ASN cc_start: 0.8273 (m-40) cc_final: 0.8057 (p0) REVERT: 0b 38 LEU cc_start: 0.8161 (mt) cc_final: 0.7903 (mt) REVERT: 0b 43 ASN cc_start: 0.7676 (m-40) cc_final: 0.7436 (m-40) REVERT: 0b 66 TYR cc_start: 0.7302 (t80) cc_final: 0.6755 (t80) REVERT: 0b 87 TYR cc_start: 0.6667 (m-10) cc_final: 0.6378 (m-10) REVERT: 0b 100 TYR cc_start: 0.7891 (t80) cc_final: 0.7375 (t80) REVERT: 0b 136 LEU cc_start: 0.9271 (tp) cc_final: 0.9055 (tp) REVERT: 0b 140 GLU cc_start: 0.8358 (mm-30) cc_final: 0.8079 (mm-30) REVERT: 0b 143 GLU cc_start: 0.8033 (tp30) cc_final: 0.7437 (tp30) REVERT: 0b 146 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8118 (mm-30) REVERT: 0b 148 ILE cc_start: 0.9059 (mt) cc_final: 0.8726 (mt) REVERT: 0b 149 SER cc_start: 0.8980 (m) cc_final: 0.8578 (p) REVERT: 0b 152 GLN cc_start: 0.8457 (mt0) cc_final: 0.8056 (mt0) REVERT: 0b 153 ASN cc_start: 0.8486 (m-40) cc_final: 0.7986 (p0) REVERT: 0b 169 LEU cc_start: 0.8386 (tp) cc_final: 0.8074 (tp) REVERT: 0b 172 LYS cc_start: 0.8525 (mmtt) cc_final: 0.8319 (mmmm) REVERT: 0b 173 GLN cc_start: 0.8514 (mm-40) cc_final: 0.8223 (mm-40) REVERT: 0b 201 THR cc_start: 0.8986 (m) cc_final: 0.8714 (p) REVERT: 0b 209 LYS cc_start: 0.8658 (mmtt) cc_final: 0.8013 (mmtt) REVERT: 0b 219 ASN cc_start: 0.7966 (m-40) cc_final: 0.7628 (t0) REVERT: 0b 222 MET cc_start: 0.7648 (mmp) cc_final: 0.7399 (mmm) REVERT: 0b 257 PHE cc_start: 0.7535 (m-10) cc_final: 0.7150 (m-80) REVERT: 0c 12 ILE cc_start: 0.7767 (tp) cc_final: 0.7459 (tp) REVERT: 0c 14 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7883 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8448 (mm-40) cc_final: 0.7782 (mm-40) REVERT: 0c 20 ARG cc_start: 0.8302 (mtm-85) cc_final: 0.7115 (mtm-85) REVERT: 0c 22 ARG cc_start: 0.8172 (mtp180) cc_final: 0.7928 (mtp180) REVERT: 0c 23 TRP cc_start: 0.8009 (m100) cc_final: 0.7689 (m100) REVERT: 0c 24 PHE cc_start: 0.8257 (t80) cc_final: 0.8022 (t80) REVERT: 0c 29 ASN cc_start: 0.7940 (m-40) cc_final: 0.7704 (p0) REVERT: 0c 30 TYR cc_start: 0.8107 (t80) cc_final: 0.7532 (t80) REVERT: 0c 38 LEU cc_start: 0.8000 (mt) cc_final: 0.7752 (mt) REVERT: 0c 40 GLU cc_start: 0.6591 (tp30) cc_final: 0.6025 (tp30) REVERT: 0c 43 ASN cc_start: 0.7772 (m-40) cc_final: 0.7509 (m-40) REVERT: 0c 52 PHE cc_start: 0.7959 (t80) cc_final: 0.7521 (t80) REVERT: 0c 54 GLU cc_start: 0.7484 (tt0) cc_final: 0.7237 (tt0) REVERT: 0c 58 HIS cc_start: 0.7752 (m-70) cc_final: 0.7500 (m90) REVERT: 0c 60 PHE cc_start: 0.7978 (m-10) cc_final: 0.7638 (m-10) REVERT: 0c 68 ASP cc_start: 0.7772 (t0) cc_final: 0.7235 (t0) REVERT: 0c 100 TYR cc_start: 0.8070 (t80) cc_final: 0.7564 (t80) REVERT: 0c 128 PHE cc_start: 0.7429 (t80) cc_final: 0.6772 (t80) REVERT: 0c 145 LYS cc_start: 0.8698 (tmtt) cc_final: 0.8045 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8615 (mm-30) cc_final: 0.7577 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8902 (mt) cc_final: 0.8489 (mt) REVERT: 0c 149 SER cc_start: 0.8954 (m) cc_final: 0.8315 (p) REVERT: 0c 152 GLN cc_start: 0.8498 (mt0) cc_final: 0.7991 (mt0) REVERT: 0c 169 LEU cc_start: 0.8263 (tp) cc_final: 0.7485 (tp) REVERT: 0c 172 LYS cc_start: 0.8472 (mmtt) cc_final: 0.8196 (mmmm) REVERT: 0c 173 GLN cc_start: 0.8542 (mm-40) cc_final: 0.8131 (mp10) REVERT: 0c 194 ASP cc_start: 0.7888 (m-30) cc_final: 0.7667 (m-30) REVERT: 0c 205 TYR cc_start: 0.7563 (t80) cc_final: 0.6200 (t80) REVERT: 0c 208 ASP cc_start: 0.7758 (m-30) cc_final: 0.6380 (m-30) REVERT: 0c 209 LYS cc_start: 0.8791 (mmtt) cc_final: 0.8462 (mmtt) REVERT: 0c 219 ASN cc_start: 0.7940 (m-40) cc_final: 0.7485 (t0) REVERT: 0c 249 GLN cc_start: 0.8103 (tt0) cc_final: 0.7628 (tt0) REVERT: 0c 257 PHE cc_start: 0.7435 (m-10) cc_final: 0.7112 (m-80) REVERT: 0d 14 GLU cc_start: 0.8318 (mm-30) cc_final: 0.8060 (mm-30) REVERT: 0d 16 GLN cc_start: 0.8489 (mm110) cc_final: 0.8162 (mm110) REVERT: 0d 22 ARG cc_start: 0.8273 (mtp180) cc_final: 0.8023 (mtp180) REVERT: 0d 26 HIS cc_start: 0.7967 (t-90) cc_final: 0.7259 (t70) REVERT: 0d 29 ASN cc_start: 0.8437 (m-40) cc_final: 0.7777 (p0) REVERT: 0d 38 LEU cc_start: 0.8221 (mt) cc_final: 0.7939 (mt) REVERT: 0d 43 ASN cc_start: 0.7775 (m-40) cc_final: 0.6902 (t0) REVERT: 0d 54 GLU cc_start: 0.7501 (tt0) cc_final: 0.7297 (tt0) REVERT: 0d 56 SER cc_start: 0.7651 (m) cc_final: 0.7434 (p) REVERT: 0d 60 PHE cc_start: 0.7895 (m-10) cc_final: 0.7628 (m-10) REVERT: 0d 62 TYR cc_start: 0.6333 (p90) cc_final: 0.5901 (p90) REVERT: 0d 66 TYR cc_start: 0.7054 (t80) cc_final: 0.5729 (t80) REVERT: 0d 68 ASP cc_start: 0.7961 (t0) cc_final: 0.6419 (t0) REVERT: 0d 100 TYR cc_start: 0.7968 (t80) cc_final: 0.7414 (t80) REVERT: 0d 104 PHE cc_start: 0.5255 (m-10) cc_final: 0.4160 (m-10) REVERT: 0d 107 TYR cc_start: 0.5467 (m-80) cc_final: 0.5165 (m-80) REVERT: 0d 117 MET cc_start: 0.6084 (mtp) cc_final: 0.5046 (mtp) REVERT: 0d 141 LEU cc_start: 0.8918 (mt) cc_final: 0.8641 (mt) REVERT: 0d 143 GLU cc_start: 0.7995 (tp30) cc_final: 0.7387 (tp30) REVERT: 0d 145 LYS cc_start: 0.8946 (tmtt) cc_final: 0.8402 (tmtt) REVERT: 0d 146 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7799 (mm-30) REVERT: 0d 149 SER cc_start: 0.8866 (m) cc_final: 0.8544 (p) REVERT: 0d 162 ARG cc_start: 0.8006 (mtt-85) cc_final: 0.7780 (mtt-85) REVERT: 0d 175 TYR cc_start: 0.8514 (t80) cc_final: 0.7875 (t80) REVERT: 0d 177 GLN cc_start: 0.8583 (mt0) cc_final: 0.8302 (mt0) REVERT: 0d 201 THR cc_start: 0.8972 (m) cc_final: 0.8688 (p) REVERT: 0d 209 LYS cc_start: 0.8621 (mmtt) cc_final: 0.8137 (mmtt) REVERT: 0d 219 ASN cc_start: 0.8093 (m-40) cc_final: 0.7867 (t0) REVERT: 0d 220 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8182 (mt-10) REVERT: 0d 222 MET cc_start: 0.7742 (mmp) cc_final: 0.7268 (mmp) REVERT: 0d 257 PHE cc_start: 0.7591 (m-10) cc_final: 0.7171 (m-10) REVERT: 0e 10 ARG cc_start: 0.7998 (mtt180) cc_final: 0.7777 (mtt180) REVERT: 0e 16 GLN cc_start: 0.8470 (mm110) cc_final: 0.8074 (mm110) REVERT: 0e 18 GLN cc_start: 0.8501 (tt0) cc_final: 0.7684 (tt0) REVERT: 0e 38 LEU cc_start: 0.8140 (mt) cc_final: 0.7882 (mt) REVERT: 0e 40 GLU cc_start: 0.6483 (tp30) cc_final: 0.5953 (tp30) REVERT: 0e 43 ASN cc_start: 0.7678 (m-40) cc_final: 0.7455 (m-40) REVERT: 0e 66 TYR cc_start: 0.7262 (t80) cc_final: 0.5996 (t80) REVERT: 0e 68 ASP cc_start: 0.8022 (t0) cc_final: 0.6829 (t0) REVERT: 0e 100 TYR cc_start: 0.7843 (t80) cc_final: 0.7295 (t80) REVERT: 0e 104 PHE cc_start: 0.5062 (m-10) cc_final: 0.4612 (m-10) REVERT: 0e 143 GLU cc_start: 0.8075 (tp30) cc_final: 0.7469 (tp30) REVERT: 0e 146 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8207 (mm-30) REVERT: 0e 153 ASN cc_start: 0.8521 (m-40) cc_final: 0.7924 (p0) REVERT: 0e 165 ASP cc_start: 0.8392 (m-30) cc_final: 0.7879 (m-30) REVERT: 0e 169 LEU cc_start: 0.8588 (tp) cc_final: 0.8317 (tp) REVERT: 0e 172 LYS cc_start: 0.8384 (mmtt) cc_final: 0.8164 (mmmm) REVERT: 0e 173 GLN cc_start: 0.8556 (mm-40) cc_final: 0.8207 (mm110) REVERT: 0e 175 TYR cc_start: 0.8418 (t80) cc_final: 0.7710 (t80) REVERT: 0e 177 GLN cc_start: 0.8539 (mt0) cc_final: 0.8317 (mt0) REVERT: 0e 201 THR cc_start: 0.9010 (m) cc_final: 0.8752 (p) REVERT: 0e 209 LYS cc_start: 0.8664 (mmtt) cc_final: 0.7992 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8769 (t160) cc_final: 0.8558 (t0) REVERT: 0e 218 TRP cc_start: 0.8246 (m100) cc_final: 0.7969 (m100) REVERT: 0e 219 ASN cc_start: 0.7972 (m-40) cc_final: 0.7668 (t0) REVERT: 0e 249 GLN cc_start: 0.7984 (tt0) cc_final: 0.7784 (tt0) REVERT: 0e 257 PHE cc_start: 0.7602 (m-10) cc_final: 0.7292 (m-80) REVERT: 0f 12 ILE cc_start: 0.7709 (tp) cc_final: 0.7421 (tp) REVERT: 0f 14 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7843 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8498 (mm110) cc_final: 0.7763 (mm110) REVERT: 0f 20 ARG cc_start: 0.8300 (mtm-85) cc_final: 0.7123 (mtm-85) REVERT: 0f 22 ARG cc_start: 0.8163 (mtp180) cc_final: 0.7907 (mtp180) REVERT: 0f 23 TRP cc_start: 0.7941 (m100) cc_final: 0.7518 (m100) REVERT: 0f 24 PHE cc_start: 0.8251 (t80) cc_final: 0.8019 (t80) REVERT: 0f 29 ASN cc_start: 0.7935 (m-40) cc_final: 0.7706 (p0) REVERT: 0f 38 LEU cc_start: 0.8096 (mt) cc_final: 0.7742 (mt) REVERT: 0f 52 PHE cc_start: 0.7984 (t80) cc_final: 0.7602 (t80) REVERT: 0f 54 GLU cc_start: 0.7473 (tt0) cc_final: 0.7230 (tt0) REVERT: 0f 58 HIS cc_start: 0.7747 (m-70) cc_final: 0.7488 (m90) REVERT: 0f 60 PHE cc_start: 0.7974 (m-10) cc_final: 0.7634 (m-10) REVERT: 0f 68 ASP cc_start: 0.7774 (t0) cc_final: 0.7246 (t0) REVERT: 0f 100 TYR cc_start: 0.8060 (t80) cc_final: 0.7554 (t80) REVERT: 0f 128 PHE cc_start: 0.7438 (t80) cc_final: 0.6759 (t80) REVERT: 0f 145 LYS cc_start: 0.8698 (tmtt) cc_final: 0.8041 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8624 (mm-30) cc_final: 0.7570 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8895 (mt) cc_final: 0.8476 (mt) REVERT: 0f 149 SER cc_start: 0.8968 (m) cc_final: 0.8317 (p) REVERT: 0f 152 GLN cc_start: 0.8486 (mt0) cc_final: 0.7984 (mt0) REVERT: 0f 169 LEU cc_start: 0.8231 (tp) cc_final: 0.7440 (tp) REVERT: 0f 172 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8195 (mmmm) REVERT: 0f 173 GLN cc_start: 0.8517 (mm-40) cc_final: 0.8126 (mp10) REVERT: 0f 194 ASP cc_start: 0.7887 (m-30) cc_final: 0.7660 (m-30) REVERT: 0f 205 TYR cc_start: 0.7584 (t80) cc_final: 0.6233 (t80) REVERT: 0f 208 ASP cc_start: 0.7756 (m-30) cc_final: 0.6370 (m-30) REVERT: 0f 209 LYS cc_start: 0.8796 (mmtt) cc_final: 0.8461 (mmtt) REVERT: 0f 219 ASN cc_start: 0.7924 (m-40) cc_final: 0.7475 (t0) REVERT: 0f 228 LYS cc_start: 0.8253 (mttp) cc_final: 0.7756 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8102 (tt0) cc_final: 0.7629 (tt0) REVERT: 0f 257 PHE cc_start: 0.7423 (m-10) cc_final: 0.7105 (m-80) REVERT: 0g 14 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8038 (mm-30) REVERT: 0g 16 GLN cc_start: 0.8482 (mm110) cc_final: 0.8132 (mm110) REVERT: 0g 22 ARG cc_start: 0.8265 (mtp180) cc_final: 0.8014 (mtp180) REVERT: 0g 26 HIS cc_start: 0.7963 (t-90) cc_final: 0.7251 (t70) REVERT: 0g 29 ASN cc_start: 0.8437 (m-40) cc_final: 0.7777 (p0) REVERT: 0g 38 LEU cc_start: 0.8224 (mt) cc_final: 0.7943 (mt) REVERT: 0g 43 ASN cc_start: 0.7770 (m-40) cc_final: 0.6900 (t0) REVERT: 0g 54 GLU cc_start: 0.7511 (tt0) cc_final: 0.7305 (tt0) REVERT: 0g 56 SER cc_start: 0.7648 (m) cc_final: 0.7427 (p) REVERT: 0g 60 PHE cc_start: 0.7898 (m-10) cc_final: 0.7628 (m-10) REVERT: 0g 62 TYR cc_start: 0.6330 (p90) cc_final: 0.5899 (p90) REVERT: 0g 66 TYR cc_start: 0.7062 (t80) cc_final: 0.6102 (t80) REVERT: 0g 68 ASP cc_start: 0.7907 (t0) cc_final: 0.6540 (t0) REVERT: 0g 100 TYR cc_start: 0.7964 (t80) cc_final: 0.7341 (t80) REVERT: 0g 107 TYR cc_start: 0.5478 (m-80) cc_final: 0.5171 (m-80) REVERT: 0g 117 MET cc_start: 0.6066 (mtp) cc_final: 0.4849 (mtp) REVERT: 0g 141 LEU cc_start: 0.8916 (mt) cc_final: 0.8633 (mt) REVERT: 0g 143 GLU cc_start: 0.7993 (tp30) cc_final: 0.7449 (tp30) REVERT: 0g 145 LYS cc_start: 0.8945 (tmtt) cc_final: 0.8402 (tmtt) REVERT: 0g 146 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7812 (mm-30) REVERT: 0g 149 SER cc_start: 0.8869 (m) cc_final: 0.8450 (p) REVERT: 0g 175 TYR cc_start: 0.8510 (t80) cc_final: 0.7825 (t80) REVERT: 0g 177 GLN cc_start: 0.8585 (mt0) cc_final: 0.8309 (mt0) REVERT: 0g 201 THR cc_start: 0.8972 (m) cc_final: 0.8684 (p) REVERT: 0g 213 GLN cc_start: 0.8663 (tp40) cc_final: 0.8283 (tp40) REVERT: 0g 219 ASN cc_start: 0.8099 (m-40) cc_final: 0.7854 (t0) REVERT: 0g 220 GLU cc_start: 0.8455 (mt-10) cc_final: 0.8175 (mt-10) REVERT: 0g 222 MET cc_start: 0.7693 (mmp) cc_final: 0.7212 (mmp) REVERT: 0g 257 PHE cc_start: 0.7610 (m-10) cc_final: 0.7196 (m-10) REVERT: 0h 12 ILE cc_start: 0.7746 (tp) cc_final: 0.7512 (mm) REVERT: 0h 16 GLN cc_start: 0.8387 (mm110) cc_final: 0.8064 (mm110) REVERT: 0h 18 GLN cc_start: 0.8496 (tt0) cc_final: 0.7828 (tt0) REVERT: 0h 29 ASN cc_start: 0.8280 (m-40) cc_final: 0.8071 (p0) REVERT: 0h 38 LEU cc_start: 0.8154 (mt) cc_final: 0.7901 (mt) REVERT: 0h 43 ASN cc_start: 0.7664 (m-40) cc_final: 0.7426 (m-40) REVERT: 0h 66 TYR cc_start: 0.7302 (t80) cc_final: 0.6760 (t80) REVERT: 0h 87 TYR cc_start: 0.6723 (m-10) cc_final: 0.6443 (m-10) REVERT: 0h 100 TYR cc_start: 0.7886 (t80) cc_final: 0.7368 (t80) REVERT: 0h 107 TYR cc_start: 0.4341 (m-10) cc_final: 0.4125 (m-10) REVERT: 0h 136 LEU cc_start: 0.9304 (tp) cc_final: 0.9068 (tp) REVERT: 0h 140 GLU cc_start: 0.8362 (mm-30) cc_final: 0.8080 (mm-30) REVERT: 0h 143 GLU cc_start: 0.8040 (tp30) cc_final: 0.7438 (tp30) REVERT: 0h 146 GLU cc_start: 0.8633 (mm-30) cc_final: 0.8093 (mm-30) REVERT: 0h 153 ASN cc_start: 0.8489 (m-40) cc_final: 0.7978 (p0) REVERT: 0h 169 LEU cc_start: 0.8387 (tp) cc_final: 0.8054 (tp) REVERT: 0h 172 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8312 (mmmm) REVERT: 0h 173 GLN cc_start: 0.8530 (mm-40) cc_final: 0.8269 (mm-40) REVERT: 0h 201 THR cc_start: 0.8986 (m) cc_final: 0.8717 (p) REVERT: 0h 209 LYS cc_start: 0.8657 (mmtt) cc_final: 0.8011 (mmtt) REVERT: 0h 219 ASN cc_start: 0.7975 (m-40) cc_final: 0.7630 (t0) REVERT: 0h 222 MET cc_start: 0.7646 (mmp) cc_final: 0.7389 (mmm) REVERT: 0h 257 PHE cc_start: 0.7535 (m-10) cc_final: 0.7145 (m-80) REVERT: 0i 12 ILE cc_start: 0.7781 (tp) cc_final: 0.7484 (tp) REVERT: 0i 16 GLN cc_start: 0.8487 (mm110) cc_final: 0.7760 (mm110) REVERT: 0i 20 ARG cc_start: 0.8301 (mtm-85) cc_final: 0.7117 (mtm-85) REVERT: 0i 22 ARG cc_start: 0.8168 (mtp180) cc_final: 0.7923 (mtp180) REVERT: 0i 23 TRP cc_start: 0.8071 (m100) cc_final: 0.7628 (m100) REVERT: 0i 24 PHE cc_start: 0.8247 (t80) cc_final: 0.8025 (t80) REVERT: 0i 29 ASN cc_start: 0.7946 (m-40) cc_final: 0.7723 (p0) REVERT: 0i 30 TYR cc_start: 0.8073 (t80) cc_final: 0.7506 (t80) REVERT: 0i 38 LEU cc_start: 0.8102 (mt) cc_final: 0.7746 (mt) REVERT: 0i 52 PHE cc_start: 0.7961 (t80) cc_final: 0.7528 (t80) REVERT: 0i 54 GLU cc_start: 0.7464 (tt0) cc_final: 0.7220 (tt0) REVERT: 0i 58 HIS cc_start: 0.7747 (m-70) cc_final: 0.7487 (m90) REVERT: 0i 60 PHE cc_start: 0.7978 (m-10) cc_final: 0.7492 (m-10) REVERT: 0i 68 ASP cc_start: 0.7772 (t0) cc_final: 0.7243 (t0) REVERT: 0i 100 TYR cc_start: 0.8067 (t80) cc_final: 0.7562 (t80) REVERT: 0i 128 PHE cc_start: 0.7451 (t80) cc_final: 0.6754 (t80) REVERT: 0i 145 LYS cc_start: 0.8673 (tmtt) cc_final: 0.8049 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8690 (mm-30) cc_final: 0.7646 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8895 (mt) cc_final: 0.8472 (mt) REVERT: 0i 149 SER cc_start: 0.8951 (m) cc_final: 0.8315 (p) REVERT: 0i 152 GLN cc_start: 0.8502 (mt0) cc_final: 0.7989 (mt0) REVERT: 0i 169 LEU cc_start: 0.8219 (tp) cc_final: 0.7427 (tp) REVERT: 0i 172 LYS cc_start: 0.8480 (mmtt) cc_final: 0.8203 (mmmm) REVERT: 0i 173 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8133 (mp10) REVERT: 0i 194 ASP cc_start: 0.7887 (m-30) cc_final: 0.7657 (m-30) REVERT: 0i 205 TYR cc_start: 0.7557 (t80) cc_final: 0.6195 (t80) REVERT: 0i 208 ASP cc_start: 0.7760 (m-30) cc_final: 0.6381 (m-30) REVERT: 0i 209 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8462 (mmtt) REVERT: 0i 219 ASN cc_start: 0.7935 (m-40) cc_final: 0.7488 (t0) REVERT: 0i 249 GLN cc_start: 0.8088 (tt0) cc_final: 0.7621 (tt0) REVERT: 0i 257 PHE cc_start: 0.7422 (m-10) cc_final: 0.7103 (m-80) REVERT: 0j 10 ARG cc_start: 0.8191 (mtt180) cc_final: 0.7873 (mtp180) REVERT: 0j 14 GLU cc_start: 0.8316 (mm-30) cc_final: 0.8019 (mm-30) REVERT: 0j 16 GLN cc_start: 0.8417 (mm110) cc_final: 0.8156 (mm110) REVERT: 0j 22 ARG cc_start: 0.8236 (mtp180) cc_final: 0.8001 (mtp180) REVERT: 0j 26 HIS cc_start: 0.7966 (t-90) cc_final: 0.7252 (t70) REVERT: 0j 29 ASN cc_start: 0.8431 (m-40) cc_final: 0.7775 (p0) REVERT: 0j 38 LEU cc_start: 0.8227 (mt) cc_final: 0.7935 (mt) REVERT: 0j 43 ASN cc_start: 0.7764 (m-40) cc_final: 0.6893 (t0) REVERT: 0j 54 GLU cc_start: 0.7503 (tt0) cc_final: 0.7297 (tt0) REVERT: 0j 56 SER cc_start: 0.7652 (m) cc_final: 0.7433 (p) REVERT: 0j 60 PHE cc_start: 0.7895 (m-10) cc_final: 0.7623 (m-10) REVERT: 0j 62 TYR cc_start: 0.6332 (p90) cc_final: 0.5904 (p90) REVERT: 0j 66 TYR cc_start: 0.7061 (t80) cc_final: 0.6109 (t80) REVERT: 0j 68 ASP cc_start: 0.7911 (t0) cc_final: 0.6539 (t0) REVERT: 0j 100 TYR cc_start: 0.7965 (t80) cc_final: 0.7343 (t80) REVERT: 0j 141 LEU cc_start: 0.8917 (mt) cc_final: 0.8632 (mt) REVERT: 0j 143 GLU cc_start: 0.7997 (tp30) cc_final: 0.7447 (tp30) REVERT: 0j 145 LYS cc_start: 0.8941 (tmtt) cc_final: 0.8403 (tmtt) REVERT: 0j 146 GLU cc_start: 0.8622 (mm-30) cc_final: 0.7807 (mm-30) REVERT: 0j 149 SER cc_start: 0.8865 (m) cc_final: 0.8452 (p) REVERT: 0j 162 ARG cc_start: 0.7897 (mtt-85) cc_final: 0.7677 (mtt-85) REVERT: 0j 165 ASP cc_start: 0.8489 (m-30) cc_final: 0.7385 (m-30) REVERT: 0j 175 TYR cc_start: 0.8499 (t80) cc_final: 0.7864 (t80) REVERT: 0j 177 GLN cc_start: 0.8587 (mt0) cc_final: 0.8302 (mt0) REVERT: 0j 201 THR cc_start: 0.8971 (m) cc_final: 0.8688 (p) REVERT: 0j 213 GLN cc_start: 0.8661 (tp40) cc_final: 0.8381 (tp40) REVERT: 0j 219 ASN cc_start: 0.8096 (m-40) cc_final: 0.7854 (t0) REVERT: 0j 220 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8173 (mt-10) REVERT: 0j 222 MET cc_start: 0.7751 (mmp) cc_final: 0.7276 (mmp) REVERT: 0j 257 PHE cc_start: 0.7607 (m-10) cc_final: 0.7195 (m-10) REVERT: 0k 12 ILE cc_start: 0.7752 (tp) cc_final: 0.7516 (mm) REVERT: 0k 16 GLN cc_start: 0.8392 (mm110) cc_final: 0.8077 (mm110) REVERT: 0k 18 GLN cc_start: 0.8494 (tt0) cc_final: 0.7840 (tt0) REVERT: 0k 29 ASN cc_start: 0.8279 (m-40) cc_final: 0.8072 (p0) REVERT: 0k 38 LEU cc_start: 0.8162 (mt) cc_final: 0.7906 (mt) REVERT: 0k 43 ASN cc_start: 0.7670 (m-40) cc_final: 0.7432 (m-40) REVERT: 0k 66 TYR cc_start: 0.7299 (t80) cc_final: 0.6342 (t80) REVERT: 0k 68 ASP cc_start: 0.8017 (t0) cc_final: 0.6975 (t0) REVERT: 0k 87 TYR cc_start: 0.6621 (m-10) cc_final: 0.6328 (m-10) REVERT: 0k 100 TYR cc_start: 0.7891 (t80) cc_final: 0.7377 (t80) REVERT: 0k 104 PHE cc_start: 0.4844 (m-10) cc_final: 0.4554 (m-10) REVERT: 0k 136 LEU cc_start: 0.9280 (tp) cc_final: 0.9063 (tp) REVERT: 0k 140 GLU cc_start: 0.8362 (mm-30) cc_final: 0.8078 (mm-30) REVERT: 0k 141 LEU cc_start: 0.8982 (mt) cc_final: 0.8775 (mt) REVERT: 0k 143 GLU cc_start: 0.8029 (tp30) cc_final: 0.7435 (tp30) REVERT: 0k 146 GLU cc_start: 0.8628 (mm-30) cc_final: 0.8121 (mm-30) REVERT: 0k 148 ILE cc_start: 0.9057 (mt) cc_final: 0.8725 (mt) REVERT: 0k 149 SER cc_start: 0.8981 (m) cc_final: 0.8581 (p) REVERT: 0k 152 GLN cc_start: 0.8460 (mt0) cc_final: 0.8056 (mt0) REVERT: 0k 153 ASN cc_start: 0.8479 (m-40) cc_final: 0.7983 (p0) REVERT: 0k 169 LEU cc_start: 0.8409 (tp) cc_final: 0.8070 (tp) REVERT: 0k 173 GLN cc_start: 0.8597 (mm-40) cc_final: 0.8325 (mm-40) REVERT: 0k 201 THR cc_start: 0.8990 (m) cc_final: 0.8717 (p) REVERT: 0k 209 LYS cc_start: 0.8661 (mmtt) cc_final: 0.8014 (mmtt) REVERT: 0k 219 ASN cc_start: 0.7965 (m-40) cc_final: 0.7625 (t0) REVERT: 0k 222 MET cc_start: 0.7652 (mmp) cc_final: 0.7405 (mmm) REVERT: 0k 257 PHE cc_start: 0.7536 (m-10) cc_final: 0.7147 (m-80) REVERT: 0l 12 ILE cc_start: 0.7720 (tp) cc_final: 0.7424 (tp) REVERT: 0l 14 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7895 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8487 (mm110) cc_final: 0.7756 (mm110) REVERT: 0l 20 ARG cc_start: 0.8309 (mtm-85) cc_final: 0.7125 (mtm-85) REVERT: 0l 22 ARG cc_start: 0.8167 (mtp180) cc_final: 0.7922 (mtp180) REVERT: 0l 23 TRP cc_start: 0.8068 (m100) cc_final: 0.7615 (m100) REVERT: 0l 24 PHE cc_start: 0.8227 (t80) cc_final: 0.7999 (t80) REVERT: 0l 29 ASN cc_start: 0.7942 (m-40) cc_final: 0.7700 (p0) REVERT: 0l 38 LEU cc_start: 0.8003 (mt) cc_final: 0.7754 (mt) REVERT: 0l 40 GLU cc_start: 0.6585 (tp30) cc_final: 0.6019 (tp30) REVERT: 0l 43 ASN cc_start: 0.7766 (m-40) cc_final: 0.7501 (m-40) REVERT: 0l 52 PHE cc_start: 0.7988 (t80) cc_final: 0.7599 (t80) REVERT: 0l 54 GLU cc_start: 0.7480 (tt0) cc_final: 0.7232 (tt0) REVERT: 0l 58 HIS cc_start: 0.7754 (m-70) cc_final: 0.7501 (m90) REVERT: 0l 60 PHE cc_start: 0.7981 (m-10) cc_final: 0.7641 (m-10) REVERT: 0l 68 ASP cc_start: 0.7774 (t0) cc_final: 0.7243 (t0) REVERT: 0l 100 TYR cc_start: 0.8068 (t80) cc_final: 0.7564 (t80) REVERT: 0l 128 PHE cc_start: 0.7441 (t80) cc_final: 0.6770 (t80) REVERT: 0l 145 LYS cc_start: 0.8670 (tmtt) cc_final: 0.8044 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8626 (mm-30) cc_final: 0.7582 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8899 (mt) cc_final: 0.8474 (mt) REVERT: 0l 149 SER cc_start: 0.8952 (m) cc_final: 0.8315 (p) REVERT: 0l 152 GLN cc_start: 0.8496 (mt0) cc_final: 0.7987 (mt0) REVERT: 0l 172 LYS cc_start: 0.8455 (mmtt) cc_final: 0.8231 (mmmm) REVERT: 0l 194 ASP cc_start: 0.7888 (m-30) cc_final: 0.7660 (m-30) REVERT: 0l 205 TYR cc_start: 0.7558 (t80) cc_final: 0.6194 (t80) REVERT: 0l 208 ASP cc_start: 0.7756 (m-30) cc_final: 0.6380 (m-30) REVERT: 0l 209 LYS cc_start: 0.8795 (mmtt) cc_final: 0.8463 (mmtt) REVERT: 0l 219 ASN cc_start: 0.7935 (m-40) cc_final: 0.7491 (t0) REVERT: 0l 249 GLN cc_start: 0.8081 (tt0) cc_final: 0.7576 (tt0) REVERT: 0l 257 PHE cc_start: 0.7422 (m-10) cc_final: 0.7115 (m-80) REVERT: 0A 9 ARG cc_start: 0.8076 (tmt90) cc_final: 0.7197 (ttt180) REVERT: 0A 13 GLU cc_start: 0.7654 (mp0) cc_final: 0.7116 (mp0) REVERT: 0A 14 MET cc_start: 0.8475 (tmm) cc_final: 0.8117 (tmm) REVERT: 0A 15 TRP cc_start: 0.8946 (m100) cc_final: 0.8210 (m100) REVERT: 0A 27 LYS cc_start: 0.9408 (mttt) cc_final: 0.9183 (mtmm) REVERT: 0A 30 LYS cc_start: 0.8993 (mmtt) cc_final: 0.8769 (mtpp) REVERT: 0A 38 PHE cc_start: 0.7697 (m-10) cc_final: 0.6115 (m-10) REVERT: 0A 55 PHE cc_start: 0.8929 (t80) cc_final: 0.8638 (t80) REVERT: 0A 61 MET cc_start: 0.7607 (mmm) cc_final: 0.7100 (mmm) REVERT: 0A 64 ILE cc_start: 0.8691 (pt) cc_final: 0.8306 (pt) REVERT: 0A 74 PHE cc_start: 0.8293 (t80) cc_final: 0.8000 (t80) REVERT: 0A 77 GLU cc_start: 0.8100 (tt0) cc_final: 0.6916 (tt0) REVERT: 0A 79 TRP cc_start: 0.9118 (t60) cc_final: 0.8142 (t60) REVERT: 0A 80 LEU cc_start: 0.9100 (mt) cc_final: 0.8885 (mp) REVERT: 0A 212 THR cc_start: 0.8432 (m) cc_final: 0.8188 (p) REVERT: 0A 268 MET cc_start: 0.7480 (mtm) cc_final: 0.7019 (mtm) REVERT: 0A 272 GLU cc_start: 0.7769 (tp30) cc_final: 0.7436 (tp30) REVERT: 0A 281 ILE cc_start: 0.9160 (mt) cc_final: 0.8939 (mt) REVERT: 0A 285 MET cc_start: 0.8279 (mmm) cc_final: 0.7132 (mmm) REVERT: 0A 292 VAL cc_start: 0.9160 (t) cc_final: 0.8746 (m) REVERT: 0B 13 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6966 (mt-10) REVERT: 0B 35 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8762 (tp) REVERT: 0B 52 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7358 (mt-10) REVERT: 0B 73 LYS cc_start: 0.8795 (mtmt) cc_final: 0.8457 (ttmt) REVERT: 0B 79 TRP cc_start: 0.9202 (t60) cc_final: 0.8369 (t60) REVERT: 0B 98 TYR cc_start: 0.7967 (p90) cc_final: 0.7505 (p90) REVERT: 0B 161 ASP cc_start: 0.6065 (t0) cc_final: 0.5713 (t0) REVERT: 0B 212 THR cc_start: 0.8372 (m) cc_final: 0.7964 (p) REVERT: 0B 266 LEU cc_start: 0.9013 (mm) cc_final: 0.8808 (mm) REVERT: 0B 268 MET cc_start: 0.7737 (mtm) cc_final: 0.7395 (mtm) REVERT: 0B 270 TYR cc_start: 0.8473 (t80) cc_final: 0.8218 (t80) REVERT: 0B 272 GLU cc_start: 0.7609 (tp30) cc_final: 0.7185 (tp30) REVERT: 0B 279 GLN cc_start: 0.7329 (mt0) cc_final: 0.7076 (mt0) REVERT: 0B 280 ARG cc_start: 0.8106 (ttt180) cc_final: 0.7825 (mtp-110) REVERT: 0C 14 MET cc_start: 0.8846 (tmm) cc_final: 0.8610 (tmm) REVERT: 0C 15 TRP cc_start: 0.8990 (m100) cc_final: 0.8757 (m100) REVERT: 0C 27 LYS cc_start: 0.9413 (mttt) cc_final: 0.9037 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9185 (mmtt) cc_final: 0.8563 (mtpp) REVERT: 0C 34 LYS cc_start: 0.9138 (mptt) cc_final: 0.8912 (mptt) REVERT: 0C 62 ARG cc_start: 0.8843 (tpt-90) cc_final: 0.8467 (ttt90) REVERT: 0C 73 LYS cc_start: 0.8547 (mtmt) cc_final: 0.8131 (mmmm) REVERT: 0C 102 GLU cc_start: 0.6574 (tt0) cc_final: 0.6066 (tt0) REVERT: 0C 161 ASP cc_start: 0.5216 (t0) cc_final: 0.4945 (t0) REVERT: 0C 212 THR cc_start: 0.8595 (m) cc_final: 0.8389 (p) REVERT: 0C 248 GLU cc_start: 0.7747 (tm-30) cc_final: 0.7544 (tm-30) REVERT: 0C 268 MET cc_start: 0.7622 (mtm) cc_final: 0.7264 (mtm) REVERT: 0C 272 GLU cc_start: 0.7416 (tp30) cc_final: 0.7181 (tp30) REVERT: 0C 292 VAL cc_start: 0.9049 (t) cc_final: 0.8670 (m) REVERT: 0D 14 MET cc_start: 0.8415 (tmm) cc_final: 0.8159 (tmm) REVERT: 0D 15 TRP cc_start: 0.8930 (m100) cc_final: 0.8225 (m100) REVERT: 0D 30 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8777 (mtpp) REVERT: 0D 38 PHE cc_start: 0.7685 (m-10) cc_final: 0.6278 (m-10) REVERT: 0D 44 ASP cc_start: 0.7955 (t0) cc_final: 0.7740 (t70) REVERT: 0D 55 PHE cc_start: 0.8927 (t80) cc_final: 0.8627 (t80) REVERT: 0D 57 ARG cc_start: 0.8374 (mmm-85) cc_final: 0.8148 (mmm-85) REVERT: 0D 61 MET cc_start: 0.7497 (mmm) cc_final: 0.7081 (mmm) REVERT: 0D 64 ILE cc_start: 0.8682 (pt) cc_final: 0.8290 (pt) REVERT: 0D 73 LYS cc_start: 0.8586 (mtmt) cc_final: 0.8180 (mmmm) REVERT: 0D 77 GLU cc_start: 0.8127 (tt0) cc_final: 0.6936 (tt0) REVERT: 0D 79 TRP cc_start: 0.9130 (t60) cc_final: 0.8158 (t60) REVERT: 0D 80 LEU cc_start: 0.9096 (mt) cc_final: 0.8878 (mp) REVERT: 0D 161 ASP cc_start: 0.5695 (t0) cc_final: 0.5472 (t0) REVERT: 0D 212 THR cc_start: 0.8391 (m) cc_final: 0.8161 (p) REVERT: 0D 254 ARG cc_start: 0.7495 (mtp-110) cc_final: 0.7173 (mtp-110) REVERT: 0D 268 MET cc_start: 0.7461 (mtm) cc_final: 0.6973 (mtm) REVERT: 0D 272 GLU cc_start: 0.7768 (tp30) cc_final: 0.7490 (tp30) REVERT: 0D 281 ILE cc_start: 0.9144 (mt) cc_final: 0.8927 (mt) REVERT: 0D 285 MET cc_start: 0.8311 (mmm) cc_final: 0.7094 (mmm) REVERT: 0D 292 VAL cc_start: 0.9202 (t) cc_final: 0.8799 (m) REVERT: 0E 12 ILE cc_start: 0.8809 (mt) cc_final: 0.8134 (tp) REVERT: 0E 14 MET cc_start: 0.8861 (tmm) cc_final: 0.8612 (tmm) REVERT: 0E 15 TRP cc_start: 0.8971 (m100) cc_final: 0.8705 (m100) REVERT: 0E 27 LYS cc_start: 0.9387 (mttt) cc_final: 0.8563 (mtmm) REVERT: 0E 30 LYS cc_start: 0.9085 (mmtt) cc_final: 0.8328 (mtpp) REVERT: 0E 52 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7622 (mt-10) REVERT: 0E 55 PHE cc_start: 0.8973 (t80) cc_final: 0.8761 (t80) REVERT: 0E 71 LEU cc_start: 0.8396 (tp) cc_final: 0.7949 (tp) REVERT: 0E 212 THR cc_start: 0.8665 (m) cc_final: 0.8426 (p) REVERT: 0E 268 MET cc_start: 0.7606 (mtm) cc_final: 0.7284 (mtm) REVERT: 0E 272 GLU cc_start: 0.7447 (tp30) cc_final: 0.7218 (tp30) REVERT: 0E 279 GLN cc_start: 0.7419 (mt0) cc_final: 0.7182 (mt0) REVERT: 0E 280 ARG cc_start: 0.8082 (ttt180) cc_final: 0.7874 (mtp-110) REVERT: 0E 292 VAL cc_start: 0.9041 (t) cc_final: 0.8651 (m) REVERT: 0F 9 ARG cc_start: 0.7882 (tmt90) cc_final: 0.7260 (ttt180) REVERT: 0F 10 THR cc_start: 0.8753 (m) cc_final: 0.8333 (p) REVERT: 0F 14 MET cc_start: 0.8623 (tmm) cc_final: 0.8346 (tmm) REVERT: 0F 15 TRP cc_start: 0.8962 (m100) cc_final: 0.8464 (m100) REVERT: 0F 28 ILE cc_start: 0.9604 (mt) cc_final: 0.9382 (mt) REVERT: 0F 30 LYS cc_start: 0.9111 (mmtt) cc_final: 0.8785 (mmmm) REVERT: 0F 38 PHE cc_start: 0.7533 (m-10) cc_final: 0.7160 (m-80) REVERT: 0F 45 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7955 (mp0) REVERT: 0F 60 TYR cc_start: 0.8017 (t80) cc_final: 0.7656 (t80) REVERT: 0F 61 MET cc_start: 0.7585 (mmm) cc_final: 0.7181 (mmm) REVERT: 0F 73 LYS cc_start: 0.8555 (mtmt) cc_final: 0.8310 (mmmm) REVERT: 0F 79 TRP cc_start: 0.9243 (t60) cc_final: 0.8723 (t60) REVERT: 0F 102 GLU cc_start: 0.7102 (tt0) cc_final: 0.6558 (tt0) REVERT: 0F 105 ARG cc_start: 0.8276 (ttm110) cc_final: 0.7853 (ttm-80) REVERT: 0F 201 LYS cc_start: 0.7881 (tptt) cc_final: 0.7654 (tptt) REVERT: 0F 212 THR cc_start: 0.8432 (m) cc_final: 0.8092 (p) REVERT: 0F 260 THR cc_start: 0.8992 (p) cc_final: 0.8710 (p) REVERT: 0F 268 MET cc_start: 0.7724 (mtm) cc_final: 0.7334 (mtm) REVERT: 0F 272 GLU cc_start: 0.7711 (tp30) cc_final: 0.7488 (tp30) REVERT: 0F 280 ARG cc_start: 0.7948 (ttt180) cc_final: 0.7517 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7714 (mt-10) REVERT: 0F 285 MET cc_start: 0.7748 (mmm) cc_final: 0.7526 (mmm) REVERT: 0F 287 GLU cc_start: 0.7870 (pt0) cc_final: 0.7341 (pt0) REVERT: 0F 288 LEU cc_start: 0.9020 (mp) cc_final: 0.8806 (mp) REVERT: 0F 292 VAL cc_start: 0.9128 (t) cc_final: 0.8772 (m) REVERT: 0G 14 MET cc_start: 0.8441 (tmm) cc_final: 0.8159 (tmm) REVERT: 0G 15 TRP cc_start: 0.8933 (m100) cc_final: 0.8221 (m100) REVERT: 0G 28 ILE cc_start: 0.9597 (mt) cc_final: 0.9397 (mt) REVERT: 0G 30 LYS cc_start: 0.9045 (mmtt) cc_final: 0.8776 (mtpp) REVERT: 0G 38 PHE cc_start: 0.7680 (m-10) cc_final: 0.6280 (m-10) REVERT: 0G 44 ASP cc_start: 0.7954 (t0) cc_final: 0.7746 (t70) REVERT: 0G 55 PHE cc_start: 0.8925 (t80) cc_final: 0.8626 (t80) REVERT: 0G 61 MET cc_start: 0.7535 (mmm) cc_final: 0.7123 (mmm) REVERT: 0G 64 ILE cc_start: 0.8673 (pt) cc_final: 0.8284 (pt) REVERT: 0G 73 LYS cc_start: 0.8585 (mtmt) cc_final: 0.8181 (mmmm) REVERT: 0G 77 GLU cc_start: 0.8131 (tt0) cc_final: 0.6938 (tt0) REVERT: 0G 79 TRP cc_start: 0.9115 (t60) cc_final: 0.8105 (t60) REVERT: 0G 80 LEU cc_start: 0.9096 (mt) cc_final: 0.8874 (mp) REVERT: 0G 212 THR cc_start: 0.8409 (m) cc_final: 0.8168 (p) REVERT: 0G 254 ARG cc_start: 0.7507 (mtp-110) cc_final: 0.7191 (mtp-110) REVERT: 0G 268 MET cc_start: 0.7454 (mtm) cc_final: 0.7010 (mtm) REVERT: 0G 272 GLU cc_start: 0.7767 (tp30) cc_final: 0.7485 (tp30) REVERT: 0G 281 ILE cc_start: 0.9155 (mt) cc_final: 0.8928 (mt) REVERT: 0G 285 MET cc_start: 0.8272 (mmm) cc_final: 0.7113 (mmm) REVERT: 0G 292 VAL cc_start: 0.9171 (t) cc_final: 0.8765 (m) REVERT: 0H 9 ARG cc_start: 0.7882 (tmt90) cc_final: 0.7408 (ttt180) REVERT: 0H 10 THR cc_start: 0.8740 (m) cc_final: 0.8341 (p) REVERT: 0H 13 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7086 (mt-10) REVERT: 0H 14 MET cc_start: 0.8709 (tmm) cc_final: 0.8332 (tmm) REVERT: 0H 15 TRP cc_start: 0.8982 (m100) cc_final: 0.8366 (m100) REVERT: 0H 28 ILE cc_start: 0.9600 (mt) cc_final: 0.9377 (mt) REVERT: 0H 30 LYS cc_start: 0.9134 (mmtt) cc_final: 0.8798 (mmmm) REVERT: 0H 38 PHE cc_start: 0.7537 (m-10) cc_final: 0.7157 (m-80) REVERT: 0H 45 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7958 (mp0) REVERT: 0H 61 MET cc_start: 0.7599 (mmm) cc_final: 0.7164 (mmm) REVERT: 0H 73 LYS cc_start: 0.8539 (mtmt) cc_final: 0.8313 (mmmm) REVERT: 0H 79 TRP cc_start: 0.9241 (t60) cc_final: 0.8940 (t60) REVERT: 0H 102 GLU cc_start: 0.7091 (tt0) cc_final: 0.6564 (tt0) REVERT: 0H 105 ARG cc_start: 0.8244 (ttm110) cc_final: 0.7838 (ttm-80) REVERT: 0H 201 LYS cc_start: 0.7845 (tptt) cc_final: 0.7623 (tptt) REVERT: 0H 212 THR cc_start: 0.8427 (m) cc_final: 0.8085 (p) REVERT: 0H 260 THR cc_start: 0.8987 (p) cc_final: 0.8692 (p) REVERT: 0H 268 MET cc_start: 0.7738 (mtm) cc_final: 0.7323 (mtm) REVERT: 0H 272 GLU cc_start: 0.7706 (tp30) cc_final: 0.7489 (tp30) REVERT: 0H 279 GLN cc_start: 0.7311 (mt0) cc_final: 0.7053 (mt0) REVERT: 0H 280 ARG cc_start: 0.7920 (ttt180) cc_final: 0.7524 (mtp-110) REVERT: 0H 285 MET cc_start: 0.7919 (mmm) cc_final: 0.7627 (mmm) REVERT: 0H 292 VAL cc_start: 0.9129 (t) cc_final: 0.8780 (m) REVERT: 0I 12 ILE cc_start: 0.8803 (mt) cc_final: 0.8120 (tp) REVERT: 0I 14 MET cc_start: 0.8859 (tmm) cc_final: 0.8592 (tmm) REVERT: 0I 15 TRP cc_start: 0.8971 (m100) cc_final: 0.8709 (m100) REVERT: 0I 27 LYS cc_start: 0.9386 (mttt) cc_final: 0.8839 (mtmm) REVERT: 0I 30 LYS cc_start: 0.9087 (mmtt) cc_final: 0.8303 (mtpp) REVERT: 0I 52 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7650 (mt-10) REVERT: 0I 55 PHE cc_start: 0.8979 (t80) cc_final: 0.8757 (t80) REVERT: 0I 60 TYR cc_start: 0.8223 (t80) cc_final: 0.7219 (t80) REVERT: 0I 195 GLU cc_start: 0.5751 (pp20) cc_final: 0.5490 (pp20) REVERT: 0I 212 THR cc_start: 0.8666 (m) cc_final: 0.8429 (p) REVERT: 0I 268 MET cc_start: 0.7602 (mtm) cc_final: 0.7277 (mtm) REVERT: 0I 272 GLU cc_start: 0.7443 (tp30) cc_final: 0.7205 (tp30) REVERT: 0I 292 VAL cc_start: 0.9044 (t) cc_final: 0.8655 (m) REVERT: 0J 9 ARG cc_start: 0.7981 (tmt90) cc_final: 0.7452 (tpt-90) REVERT: 0J 13 GLU cc_start: 0.7302 (mt-10) cc_final: 0.6520 (mt-10) REVERT: 0J 14 MET cc_start: 0.8805 (tmm) cc_final: 0.8378 (tmm) REVERT: 0J 15 TRP cc_start: 0.9060 (m100) cc_final: 0.8564 (m100) REVERT: 0J 28 ILE cc_start: 0.9483 (mt) cc_final: 0.9262 (mt) REVERT: 0J 30 LYS cc_start: 0.9023 (mmtt) cc_final: 0.8753 (mtpp) REVERT: 0J 32 ARG cc_start: 0.9013 (tmm-80) cc_final: 0.8705 (ttp80) REVERT: 0J 38 PHE cc_start: 0.7680 (m-10) cc_final: 0.7120 (m-10) REVERT: 0J 44 ASP cc_start: 0.7800 (t0) cc_final: 0.7566 (t70) REVERT: 0J 55 PHE cc_start: 0.8799 (t80) cc_final: 0.8527 (t80) REVERT: 0J 61 MET cc_start: 0.7501 (mmm) cc_final: 0.6813 (mmm) REVERT: 0J 62 ARG cc_start: 0.8575 (ttt180) cc_final: 0.8275 (mtp85) REVERT: 0J 64 ILE cc_start: 0.8560 (pt) cc_final: 0.8161 (pt) REVERT: 0J 66 PHE cc_start: 0.8596 (m-80) cc_final: 0.8315 (m-80) REVERT: 0J 74 PHE cc_start: 0.8311 (t80) cc_final: 0.7968 (t80) REVERT: 0J 79 TRP cc_start: 0.9114 (t60) cc_final: 0.8378 (t60) REVERT: 0J 80 LEU cc_start: 0.9146 (mt) cc_final: 0.8907 (mp) REVERT: 0J 98 TYR cc_start: 0.7916 (p90) cc_final: 0.7484 (p90) REVERT: 0J 161 ASP cc_start: 0.5741 (t0) cc_final: 0.5452 (t0) REVERT: 0J 212 THR cc_start: 0.8423 (m) cc_final: 0.8166 (p) REVERT: 0J 268 MET cc_start: 0.7425 (mtm) cc_final: 0.6927 (mtm) REVERT: 0J 280 ARG cc_start: 0.8089 (ttt180) cc_final: 0.7859 (mtp-110) REVERT: 0J 285 MET cc_start: 0.8385 (mmm) cc_final: 0.7696 (mmm) REVERT: 0J 292 VAL cc_start: 0.9193 (t) cc_final: 0.8929 (m) REVERT: 0K 10 THR cc_start: 0.8788 (m) cc_final: 0.8560 (t) REVERT: 0K 13 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7392 (mt-10) REVERT: 0K 28 ILE cc_start: 0.9477 (mt) cc_final: 0.9189 (mt) REVERT: 0K 45 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.8041 (mm-30) REVERT: 0K 77 GLU cc_start: 0.8019 (tt0) cc_final: 0.7571 (tt0) REVERT: 0K 79 TRP cc_start: 0.9136 (t60) cc_final: 0.7970 (t60) REVERT: 0K 200 LYS cc_start: 0.6916 (mmtm) cc_final: 0.6603 (mmtm) REVERT: 0K 212 THR cc_start: 0.8306 (m) cc_final: 0.7923 (p) REVERT: 0K 268 MET cc_start: 0.7757 (mtm) cc_final: 0.7384 (mtm) REVERT: 0K 270 TYR cc_start: 0.8410 (t80) cc_final: 0.8187 (t80) REVERT: 0K 272 GLU cc_start: 0.7629 (tp30) cc_final: 0.7243 (tp30) REVERT: 0K 279 GLN cc_start: 0.7130 (mt0) cc_final: 0.6858 (mt0) REVERT: 0K 285 MET cc_start: 0.7807 (mmm) cc_final: 0.5916 (mmm) REVERT: 0K 287 GLU cc_start: 0.7845 (pt0) cc_final: 0.7329 (pt0) REVERT: 0L 14 MET cc_start: 0.8859 (tmm) cc_final: 0.8608 (tmm) REVERT: 0L 15 TRP cc_start: 0.8968 (m100) cc_final: 0.8686 (m100) REVERT: 0L 27 LYS cc_start: 0.9385 (mttt) cc_final: 0.9021 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9089 (mmtt) cc_final: 0.8551 (mtpp) REVERT: 0L 32 ARG cc_start: 0.8887 (tmm-80) cc_final: 0.8541 (ttp80) REVERT: 0L 52 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7598 (mt-10) REVERT: 0L 62 ARG cc_start: 0.8898 (tpt-90) cc_final: 0.8493 (ttt90) REVERT: 0L 71 LEU cc_start: 0.8398 (tp) cc_final: 0.7944 (tp) REVERT: 0L 102 GLU cc_start: 0.6563 (tt0) cc_final: 0.6041 (tt0) REVERT: 0L 163 PHE cc_start: 0.6550 (m-80) cc_final: 0.5055 (m-80) REVERT: 0L 212 THR cc_start: 0.8590 (m) cc_final: 0.8320 (p) REVERT: 0L 268 MET cc_start: 0.7622 (mtm) cc_final: 0.7282 (mtm) REVERT: 0L 272 GLU cc_start: 0.7453 (tp30) cc_final: 0.7211 (tp30) REVERT: 0L 279 GLN cc_start: 0.7188 (mt0) cc_final: 0.6847 (mt0) REVERT: 0L 292 VAL cc_start: 0.9050 (t) cc_final: 0.8650 (m) REVERT: A 27 THR cc_start: 0.9004 (m) cc_final: 0.8584 (p) REVERT: A 35 LEU cc_start: 0.8843 (mt) cc_final: 0.8527 (mt) REVERT: A 36 LEU cc_start: 0.8511 (mt) cc_final: 0.8005 (mt) REVERT: A 48 GLU cc_start: 0.8476 (tt0) cc_final: 0.8195 (tt0) REVERT: B 38 LYS cc_start: 0.8684 (ttmm) cc_final: 0.8348 (tttm) REVERT: B 41 LYS cc_start: 0.9098 (mttt) cc_final: 0.8672 (mttt) REVERT: B 61 ASN cc_start: 0.7294 (m-40) cc_final: 0.6899 (m110) REVERT: B 64 MET cc_start: 0.5101 (mtm) cc_final: 0.4746 (tpp) REVERT: C 16 MET cc_start: 0.7983 (mmm) cc_final: 0.7674 (mmm) REVERT: C 29 PHE cc_start: 0.7737 (m-10) cc_final: 0.7521 (m-10) REVERT: C 38 LYS cc_start: 0.8772 (tptt) cc_final: 0.8421 (tptt) REVERT: C 47 ASN cc_start: 0.8361 (m-40) cc_final: 0.8034 (m-40) REVERT: C 48 GLU cc_start: 0.7808 (tt0) cc_final: 0.6811 (tp30) REVERT: C 60 TRP cc_start: 0.4401 (m-10) cc_final: 0.3246 (m-10) REVERT: D 35 LEU cc_start: 0.8817 (mt) cc_final: 0.8088 (mt) REVERT: D 38 LYS cc_start: 0.8667 (mttp) cc_final: 0.8461 (mttm) REVERT: D 39 MET cc_start: 0.8168 (mmm) cc_final: 0.7369 (mmm) REVERT: D 43 ILE cc_start: 0.8643 (mt) cc_final: 0.8434 (mt) REVERT: D 64 MET cc_start: 0.6628 (mmm) cc_final: 0.6193 (mmm) REVERT: E 20 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7431 (tt) REVERT: E 32 SER cc_start: 0.7230 (t) cc_final: 0.6713 (p) REVERT: E 38 LYS cc_start: 0.8583 (ttmm) cc_final: 0.8350 (tttt) REVERT: E 41 LYS cc_start: 0.9069 (mttt) cc_final: 0.8776 (mttt) REVERT: E 55 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8160 (mt-10) REVERT: E 58 GLU cc_start: 0.8787 (tp30) cc_final: 0.8534 (tp30) REVERT: E 61 ASN cc_start: 0.7266 (m-40) cc_final: 0.6994 (m110) REVERT: E 64 MET cc_start: 0.5807 (mtm) cc_final: 0.5391 (tpp) REVERT: F 16 MET cc_start: 0.8131 (mmm) cc_final: 0.7902 (mmm) REVERT: F 17 MET cc_start: 0.8188 (mmp) cc_final: 0.7916 (mmp) REVERT: F 22 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7849 (mm-30) REVERT: F 45 TYR cc_start: 0.8504 (t80) cc_final: 0.7791 (t80) REVERT: F 48 GLU cc_start: 0.7600 (tt0) cc_final: 0.6862 (tp30) REVERT: F 64 MET cc_start: 0.6401 (mtt) cc_final: 0.5339 (ptp) REVERT: G 27 THR cc_start: 0.8954 (m) cc_final: 0.8468 (p) REVERT: G 35 LEU cc_start: 0.8943 (mt) cc_final: 0.7567 (mt) REVERT: G 38 LYS cc_start: 0.8690 (mttt) cc_final: 0.8439 (mttp) REVERT: G 39 MET cc_start: 0.7934 (mmm) cc_final: 0.6810 (mmm) REVERT: G 43 ILE cc_start: 0.8711 (mt) cc_final: 0.8507 (mt) REVERT: G 64 MET cc_start: 0.6172 (mmm) cc_final: 0.5715 (mmm) REVERT: H 16 MET cc_start: 0.7120 (mmp) cc_final: 0.6827 (mmp) REVERT: H 23 ARG cc_start: 0.8391 (tpp-160) cc_final: 0.7353 (mmp80) REVERT: H 38 LYS cc_start: 0.8477 (ttmm) cc_final: 0.8126 (tttm) REVERT: H 39 MET cc_start: 0.8153 (ttp) cc_final: 0.6700 (ttp) REVERT: H 41 LYS cc_start: 0.9045 (mttt) cc_final: 0.8607 (mttt) REVERT: H 47 ASN cc_start: 0.8295 (m-40) cc_final: 0.8013 (t0) REVERT: H 54 ASN cc_start: 0.7519 (m-40) cc_final: 0.7274 (m-40) REVERT: H 61 ASN cc_start: 0.7497 (m-40) cc_final: 0.7262 (m110) REVERT: H 64 MET cc_start: 0.5852 (mtm) cc_final: 0.5381 (tpp) REVERT: I 17 MET cc_start: 0.8128 (mmp) cc_final: 0.7860 (mmp) REVERT: I 22 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7806 (mt-10) REVERT: I 37 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7544 (tm-30) REVERT: I 40 ASN cc_start: 0.8443 (m-40) cc_final: 0.8237 (m-40) REVERT: I 48 GLU cc_start: 0.7824 (tt0) cc_final: 0.6624 (tp30) REVERT: I 55 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7824 (mt-10) REVERT: I 64 MET cc_start: 0.6364 (mtt) cc_final: 0.5642 (ptp) REVERT: J 27 THR cc_start: 0.9005 (m) cc_final: 0.8604 (p) REVERT: J 35 LEU cc_start: 0.8851 (mt) cc_final: 0.8535 (mt) REVERT: J 36 LEU cc_start: 0.8546 (mt) cc_final: 0.7952 (mt) REVERT: J 48 GLU cc_start: 0.8466 (tt0) cc_final: 0.8165 (tt0) REVERT: K 23 ARG cc_start: 0.8489 (tpp80) cc_final: 0.7467 (mmp80) REVERT: K 32 SER cc_start: 0.7577 (t) cc_final: 0.7062 (t) REVERT: K 38 LYS cc_start: 0.8597 (ttmm) cc_final: 0.8275 (tttm) REVERT: K 39 MET cc_start: 0.8193 (ttp) cc_final: 0.7984 (ttp) REVERT: K 41 LYS cc_start: 0.9078 (mttt) cc_final: 0.8655 (mttt) REVERT: K 61 ASN cc_start: 0.7276 (m-40) cc_final: 0.6877 (m110) REVERT: K 64 MET cc_start: 0.5104 (mtm) cc_final: 0.4764 (tpp) REVERT: L 16 MET cc_start: 0.7964 (mmm) cc_final: 0.7730 (mmm) REVERT: L 29 PHE cc_start: 0.7725 (m-10) cc_final: 0.7457 (m-10) REVERT: L 38 LYS cc_start: 0.8746 (tptt) cc_final: 0.8223 (tptt) REVERT: L 47 ASN cc_start: 0.8376 (m-40) cc_final: 0.8041 (m-40) REVERT: L 48 GLU cc_start: 0.7818 (tt0) cc_final: 0.6818 (tp30) REVERT: L 51 LYS cc_start: 0.8396 (ttpp) cc_final: 0.8193 (ttpp) REVERT: L 60 TRP cc_start: 0.4466 (m-10) cc_final: 0.3323 (m-10) REVERT: M 35 LEU cc_start: 0.8825 (mt) cc_final: 0.8096 (mt) REVERT: M 39 MET cc_start: 0.8170 (mmm) cc_final: 0.7360 (mmm) REVERT: M 64 MET cc_start: 0.6663 (mmm) cc_final: 0.6213 (mmm) REVERT: N 20 LEU cc_start: 0.7697 (OUTLIER) cc_final: 0.7438 (tt) REVERT: N 32 SER cc_start: 0.7472 (t) cc_final: 0.7067 (p) REVERT: N 37 GLU cc_start: 0.7302 (mp0) cc_final: 0.6803 (pm20) REVERT: N 41 LYS cc_start: 0.9078 (mttt) cc_final: 0.8816 (mttt) REVERT: N 55 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8161 (mt-10) REVERT: N 58 GLU cc_start: 0.8782 (tp30) cc_final: 0.8523 (tp30) REVERT: N 64 MET cc_start: 0.5784 (mtm) cc_final: 0.5492 (tpp) REVERT: O 22 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7826 (mm-30) REVERT: O 42 ILE cc_start: 0.9135 (mt) cc_final: 0.8746 (mm) REVERT: O 45 TYR cc_start: 0.8510 (t80) cc_final: 0.7745 (t80) REVERT: O 48 GLU cc_start: 0.7585 (tt0) cc_final: 0.6973 (tp30) REVERT: O 64 MET cc_start: 0.6413 (mtt) cc_final: 0.5345 (ptp) REVERT: P 27 THR cc_start: 0.8898 (m) cc_final: 0.8424 (p) REVERT: P 35 LEU cc_start: 0.8922 (mt) cc_final: 0.7546 (mt) REVERT: P 39 MET cc_start: 0.7997 (mmm) cc_final: 0.6939 (mmm) REVERT: P 43 ILE cc_start: 0.8691 (mt) cc_final: 0.8460 (mt) REVERT: P 64 MET cc_start: 0.6204 (mmm) cc_final: 0.5736 (mmm) REVERT: Q 16 MET cc_start: 0.7120 (mmp) cc_final: 0.6820 (mmp) REVERT: Q 38 LYS cc_start: 0.8459 (ttmm) cc_final: 0.8032 (tttm) REVERT: Q 39 MET cc_start: 0.8176 (ttp) cc_final: 0.6821 (ttp) REVERT: Q 41 LYS cc_start: 0.9060 (mttt) cc_final: 0.8654 (mttt) REVERT: Q 47 ASN cc_start: 0.8309 (m-40) cc_final: 0.8009 (t0) REVERT: Q 54 ASN cc_start: 0.7526 (m-40) cc_final: 0.7272 (m-40) REVERT: Q 61 ASN cc_start: 0.7492 (m-40) cc_final: 0.7258 (m110) REVERT: Q 64 MET cc_start: 0.5837 (mtm) cc_final: 0.5375 (tpp) REVERT: R 17 MET cc_start: 0.8121 (mmp) cc_final: 0.7857 (mmp) REVERT: R 22 GLU cc_start: 0.8208 (mt-10) cc_final: 0.7805 (mt-10) REVERT: R 37 GLU cc_start: 0.7789 (tm-30) cc_final: 0.7582 (tm-30) REVERT: R 40 ASN cc_start: 0.8449 (m-40) cc_final: 0.8234 (m-40) REVERT: R 48 GLU cc_start: 0.7813 (tt0) cc_final: 0.6856 (tp30) REVERT: R 60 TRP cc_start: 0.4828 (m-10) cc_final: 0.4441 (m-10) REVERT: R 64 MET cc_start: 0.6201 (mtt) cc_final: 0.5130 (ptp) REVERT: S 23 ARG cc_start: 0.8159 (mmt180) cc_final: 0.7957 (mmt180) REVERT: S 27 THR cc_start: 0.8941 (m) cc_final: 0.8530 (p) REVERT: S 35 LEU cc_start: 0.8842 (mt) cc_final: 0.7666 (mt) REVERT: S 36 LEU cc_start: 0.8494 (mt) cc_final: 0.8231 (mt) REVERT: S 39 MET cc_start: 0.8348 (mmm) cc_final: 0.7575 (mmm) REVERT: S 48 GLU cc_start: 0.8474 (tt0) cc_final: 0.8228 (tt0) REVERT: T 32 SER cc_start: 0.7516 (t) cc_final: 0.6978 (t) REVERT: T 38 LYS cc_start: 0.8652 (ttmm) cc_final: 0.8237 (tttm) REVERT: T 39 MET cc_start: 0.8237 (ttp) cc_final: 0.6944 (ttp) REVERT: T 41 LYS cc_start: 0.9071 (mttt) cc_final: 0.8649 (mttt) REVERT: T 61 ASN cc_start: 0.7283 (m-40) cc_final: 0.6877 (m110) REVERT: T 64 MET cc_start: 0.4985 (mtm) cc_final: 0.4688 (tpp) REVERT: U 16 MET cc_start: 0.8002 (mmm) cc_final: 0.7783 (mmm) REVERT: U 19 GLN cc_start: 0.7579 (tp40) cc_final: 0.7049 (tp40) REVERT: U 24 TYR cc_start: 0.8383 (p90) cc_final: 0.8131 (p90) REVERT: U 38 LYS cc_start: 0.8750 (tptt) cc_final: 0.8322 (tptt) REVERT: U 47 ASN cc_start: 0.8607 (m-40) cc_final: 0.8380 (m-40) REVERT: U 48 GLU cc_start: 0.7899 (tt0) cc_final: 0.7240 (tt0) REVERT: V 35 LEU cc_start: 0.8771 (mt) cc_final: 0.7814 (mt) REVERT: V 39 MET cc_start: 0.8133 (mmm) cc_final: 0.7073 (mmm) REVERT: V 64 MET cc_start: 0.6584 (mmm) cc_final: 0.6147 (mmm) REVERT: W 32 SER cc_start: 0.7388 (t) cc_final: 0.7044 (p) REVERT: W 37 GLU cc_start: 0.7283 (mp0) cc_final: 0.6785 (pm20) REVERT: W 38 LYS cc_start: 0.8443 (ttmm) cc_final: 0.8164 (tttm) REVERT: W 39 MET cc_start: 0.8436 (ttp) cc_final: 0.6700 (ttp) REVERT: W 41 LYS cc_start: 0.9039 (mttt) cc_final: 0.8632 (mttt) REVERT: W 55 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8170 (mt-10) REVERT: W 58 GLU cc_start: 0.8780 (tp30) cc_final: 0.8511 (tp30) REVERT: W 61 ASN cc_start: 0.7257 (m-40) cc_final: 0.7007 (m110) REVERT: W 64 MET cc_start: 0.5795 (mtm) cc_final: 0.5210 (tpt) REVERT: X 21 TYR cc_start: 0.8418 (t80) cc_final: 0.8060 (t80) REVERT: X 22 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7828 (mm-30) REVERT: X 40 ASN cc_start: 0.7977 (m-40) cc_final: 0.7581 (m110) REVERT: X 42 ILE cc_start: 0.9048 (mt) cc_final: 0.8841 (mt) REVERT: X 47 ASN cc_start: 0.8455 (m-40) cc_final: 0.8245 (m-40) REVERT: X 48 GLU cc_start: 0.7502 (tt0) cc_final: 0.6453 (tp30) REVERT: X 51 LYS cc_start: 0.8476 (ttpp) cc_final: 0.7557 (ttpt) REVERT: X 55 GLU cc_start: 0.8329 (mt-10) cc_final: 0.7708 (mt-10) REVERT: X 60 TRP cc_start: 0.4204 (m-10) cc_final: 0.2758 (m-10) REVERT: X 64 MET cc_start: 0.6779 (mtt) cc_final: 0.5611 (ptp) REVERT: Y 27 THR cc_start: 0.8959 (m) cc_final: 0.8474 (p) REVERT: Y 35 LEU cc_start: 0.8928 (mt) cc_final: 0.7465 (mt) REVERT: Y 38 LYS cc_start: 0.8660 (mttt) cc_final: 0.8346 (mttp) REVERT: Y 39 MET cc_start: 0.8197 (mmm) cc_final: 0.6528 (mmm) REVERT: Y 64 MET cc_start: 0.6167 (mmm) cc_final: 0.5718 (mmm) REVERT: Z 16 MET cc_start: 0.7188 (mmp) cc_final: 0.6896 (mmp) REVERT: Z 29 PHE cc_start: 0.8129 (m-80) cc_final: 0.7919 (m-80) REVERT: Z 38 LYS cc_start: 0.8689 (ttmm) cc_final: 0.8164 (tttm) REVERT: Z 39 MET cc_start: 0.8140 (ttp) cc_final: 0.6569 (ttp) REVERT: Z 41 LYS cc_start: 0.9042 (mttt) cc_final: 0.8658 (mttt) REVERT: Z 47 ASN cc_start: 0.8287 (m-40) cc_final: 0.8007 (t0) REVERT: Z 54 ASN cc_start: 0.7531 (m-40) cc_final: 0.7280 (m-40) REVERT: Z 61 ASN cc_start: 0.7494 (m-40) cc_final: 0.7240 (m110) REVERT: Z 64 MET cc_start: 0.5839 (mtm) cc_final: 0.5377 (tpp) REVERT: a 22 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7820 (mt-10) REVERT: a 37 GLU cc_start: 0.7680 (tm-30) cc_final: 0.7397 (tm-30) REVERT: a 48 GLU cc_start: 0.7821 (tt0) cc_final: 0.6347 (tp30) REVERT: a 51 LYS cc_start: 0.8490 (ttpp) cc_final: 0.7772 (ttpp) REVERT: a 55 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7810 (mt-10) REVERT: a 60 TRP cc_start: 0.4875 (m-10) cc_final: 0.4635 (m-10) REVERT: a 64 MET cc_start: 0.6456 (mtt) cc_final: 0.5701 (ptp) REVERT: b 27 THR cc_start: 0.8972 (m) cc_final: 0.8553 (p) REVERT: b 35 LEU cc_start: 0.8886 (mt) cc_final: 0.8512 (mt) REVERT: b 36 LEU cc_start: 0.8529 (mt) cc_final: 0.7792 (mt) REVERT: b 48 GLU cc_start: 0.8474 (tt0) cc_final: 0.8184 (tt0) REVERT: c 41 LYS cc_start: 0.9094 (mttt) cc_final: 0.8678 (mttt) REVERT: c 61 ASN cc_start: 0.7257 (m-40) cc_final: 0.6861 (m110) REVERT: d 16 MET cc_start: 0.8023 (mmm) cc_final: 0.7728 (mmm) REVERT: d 29 PHE cc_start: 0.7668 (m-10) cc_final: 0.7364 (m-10) REVERT: d 38 LYS cc_start: 0.8837 (tptt) cc_final: 0.8325 (tptt) REVERT: d 47 ASN cc_start: 0.8361 (m-40) cc_final: 0.8037 (m-40) REVERT: d 48 GLU cc_start: 0.7832 (tt0) cc_final: 0.6840 (tp30) REVERT: d 51 LYS cc_start: 0.8385 (ttpp) cc_final: 0.8182 (ttpp) REVERT: e 35 LEU cc_start: 0.8811 (mt) cc_final: 0.7641 (mt) REVERT: e 38 LYS cc_start: 0.8673 (mttp) cc_final: 0.8120 (mtpt) REVERT: e 39 MET cc_start: 0.8124 (mmm) cc_final: 0.6867 (mmm) REVERT: e 64 MET cc_start: 0.6759 (mmm) cc_final: 0.6191 (mtm) REVERT: f 20 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7408 (tt) REVERT: f 32 SER cc_start: 0.7316 (t) cc_final: 0.6910 (p) REVERT: f 37 GLU cc_start: 0.7398 (mp0) cc_final: 0.6756 (pm20) REVERT: f 38 LYS cc_start: 0.8625 (ttmm) cc_final: 0.7930 (tttm) REVERT: f 39 MET cc_start: 0.8379 (ttp) cc_final: 0.7298 (ttp) REVERT: f 41 LYS cc_start: 0.9076 (mttt) cc_final: 0.8774 (mttt) REVERT: f 55 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8172 (mt-10) REVERT: f 58 GLU cc_start: 0.8795 (tp30) cc_final: 0.8536 (tp30) REVERT: f 64 MET cc_start: 0.5718 (mtm) cc_final: 0.5260 (tpt) REVERT: g 21 TYR cc_start: 0.8454 (t80) cc_final: 0.8083 (t80) REVERT: g 22 GLU cc_start: 0.8128 (mt-10) cc_final: 0.7868 (mt-10) REVERT: g 38 LYS cc_start: 0.8765 (tptt) cc_final: 0.8526 (tptt) REVERT: g 39 MET cc_start: 0.8175 (mtt) cc_final: 0.7903 (mtt) REVERT: g 42 ILE cc_start: 0.9055 (mt) cc_final: 0.8853 (mt) REVERT: g 45 TYR cc_start: 0.8486 (t80) cc_final: 0.8101 (t80) REVERT: g 48 GLU cc_start: 0.7325 (tt0) cc_final: 0.6647 (tp30) REVERT: g 51 LYS cc_start: 0.8596 (ttpp) cc_final: 0.8009 (ttmt) REVERT: g 55 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7800 (mt-10) REVERT: g 64 MET cc_start: 0.7096 (mtt) cc_final: 0.6483 (ptp) REVERT: h 27 THR cc_start: 0.8963 (m) cc_final: 0.8474 (p) REVERT: h 35 LEU cc_start: 0.8928 (mt) cc_final: 0.7455 (mt) REVERT: h 38 LYS cc_start: 0.8669 (mttt) cc_final: 0.8467 (mttp) REVERT: h 39 MET cc_start: 0.8175 (mmm) cc_final: 0.6814 (mmm) REVERT: h 64 MET cc_start: 0.6125 (mmm) cc_final: 0.5767 (mmm) REVERT: i 16 MET cc_start: 0.7167 (mmp) cc_final: 0.6865 (mmp) REVERT: i 38 LYS cc_start: 0.8661 (ttmm) cc_final: 0.8313 (tttm) REVERT: i 39 MET cc_start: 0.8158 (ttp) cc_final: 0.6625 (ttp) REVERT: i 41 LYS cc_start: 0.9061 (mttt) cc_final: 0.8676 (mttt) REVERT: i 47 ASN cc_start: 0.8315 (m-40) cc_final: 0.7994 (t0) REVERT: i 54 ASN cc_start: 0.7517 (m-40) cc_final: 0.7269 (m-40) REVERT: i 61 ASN cc_start: 0.7473 (m-40) cc_final: 0.7219 (m110) REVERT: i 64 MET cc_start: 0.5867 (mtm) cc_final: 0.5400 (tpp) REVERT: j 22 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7624 (mt-10) REVERT: j 29 PHE cc_start: 0.7702 (m-10) cc_final: 0.7483 (m-10) REVERT: j 40 ASN cc_start: 0.8419 (m-40) cc_final: 0.8147 (m-40) REVERT: j 48 GLU cc_start: 0.7728 (tt0) cc_final: 0.6217 (tp30) REVERT: j 51 LYS cc_start: 0.8616 (ttpp) cc_final: 0.7805 (ttpp) REVERT: j 55 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7829 (mt-10) REVERT: j 60 TRP cc_start: 0.4725 (m-10) cc_final: 0.4046 (m-10) REVERT: j 61 ASN cc_start: 0.7574 (m-40) cc_final: 0.7147 (m110) REVERT: j 65 GLU cc_start: 0.7960 (mp0) cc_final: 0.7750 (mp0) outliers start: 230 outliers final: 146 residues processed: 3644 average time/residue: 0.7255 time to fit residues: 4328.7125 Evaluate side-chains 3596 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 3443 time to evaluate : 6.382 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0d residue 153 ASN Chi-restraints excluded: chain 0f residue 106 LEU Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0i residue 106 LEU Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0l residue 106 LEU Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 92 GLU Chi-restraints excluded: chain 0A residue 277 ILE Chi-restraints excluded: chain 0B residue 35 LEU Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 239 LYS Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 6 MET Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 126 GLN Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 277 ILE Chi-restraints excluded: chain 0E residue 6 MET Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 126 GLN Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 45 GLU Chi-restraints excluded: chain 0F residue 47 TYR Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 125 LYS Chi-restraints excluded: chain 0F residue 126 GLN Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 277 ILE Chi-restraints excluded: chain 0H residue 45 GLU Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 125 LYS Chi-restraints excluded: chain 0H residue 126 GLN Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 6 MET Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 126 GLN Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0J residue 12 ILE Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 90 LEU Chi-restraints excluded: chain 0J residue 92 GLU Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 126 GLN Chi-restraints excluded: chain 0J residue 277 ILE Chi-restraints excluded: chain 0K residue 12 ILE Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 6 MET Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 126 GLN Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 62 LYS Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain E residue 20 LEU Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 63 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 57 ILE Chi-restraints excluded: chain H residue 40 ASN Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 38 LYS Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 57 ILE Chi-restraints excluded: chain K residue 20 LEU Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 18 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 42 ILE Chi-restraints excluded: chain L residue 62 LYS Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 57 ILE Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 41 LYS Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 57 ILE Chi-restraints excluded: chain Q residue 40 ASN Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 38 LYS Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 57 ILE Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 57 ILE Chi-restraints excluded: chain Z residue 40 ASN Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 57 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 52 VAL Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 57 ILE Chi-restraints excluded: chain f residue 20 LEU Chi-restraints excluded: chain h residue 41 LYS Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain i residue 40 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 436 optimal weight: 0.6980 chunk 243 optimal weight: 6.9990 chunk 653 optimal weight: 1.9990 chunk 534 optimal weight: 0.8980 chunk 216 optimal weight: 8.9990 chunk 786 optimal weight: 0.6980 chunk 849 optimal weight: 3.9990 chunk 700 optimal weight: 1.9990 chunk 779 optimal weight: 4.9990 chunk 267 optimal weight: 10.0000 chunk 630 optimal weight: 2.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0b 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 89 GLN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 32 GLN 0e 58 HIS ** 0e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 173 GLN ** 0h 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 89 GLN 0h 211 ASN 0i 173 GLN ** 0k 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 89 GLN 0A 75 HIS ** 0A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 196 HIS 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 17 GLN ** 0C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 75 HIS ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 196 HIS 0E 17 GLN 0E 75 HIS ** 0E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 75 HIS ** 0G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 196 HIS ** 0H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 261 GLN ** 0H 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 17 GLN 0I 75 HIS ** 0I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 196 HIS ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 17 GLN 0L 75 HIS ** 0L 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 279 GLN ** C 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 ASN ** I 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 61 ASN ** R 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7158 moved from start: 0.3631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 73080 Z= 0.281 Angle : 0.693 16.941 98748 Z= 0.367 Chirality : 0.043 0.191 10800 Planarity : 0.004 0.054 12804 Dihedral : 5.557 41.588 9528 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 16.64 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.79 % Favored : 93.07 % Rotamer: Outliers : 4.52 % Allowed : 16.03 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.14 % 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: -1.42 (0.09), residues: 8664 helix: 0.29 (0.08), residues: 3792 sheet: -1.71 (0.11), residues: 1776 loop : -1.90 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP U 60 HIS 0.007 0.002 HIS0J 196 PHE 0.024 0.002 PHE0h 52 TYR 0.031 0.002 TYR0b 107 ARG 0.009 0.001 ARG0A 276 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3895 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 3540 time to evaluate : 6.663 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: 0a 13 ASN cc_start: 0.7939 (m-40) cc_final: 0.6308 (m-40) REVERT: 0a 14 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7939 (mm-30) REVERT: 0a 18 GLN cc_start: 0.8420 (tt0) cc_final: 0.8104 (tt0) REVERT: 0a 22 ARG cc_start: 0.8271 (mtp180) cc_final: 0.8062 (mtp180) REVERT: 0a 29 ASN cc_start: 0.8219 (m-40) cc_final: 0.7696 (p0) REVERT: 0a 38 LEU cc_start: 0.8173 (mt) cc_final: 0.7840 (mt) REVERT: 0a 54 GLU cc_start: 0.7268 (tt0) cc_final: 0.7026 (tt0) REVERT: 0a 56 SER cc_start: 0.7664 (m) cc_final: 0.7453 (p) REVERT: 0a 60 PHE cc_start: 0.7949 (m-10) cc_final: 0.7648 (m-10) REVERT: 0a 62 TYR cc_start: 0.6525 (p90) cc_final: 0.6085 (p90) REVERT: 0a 68 ASP cc_start: 0.7925 (t0) cc_final: 0.7275 (t0) REVERT: 0a 100 TYR cc_start: 0.8019 (t80) cc_final: 0.7469 (t80) REVERT: 0a 135 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7626 (tm-30) REVERT: 0a 141 LEU cc_start: 0.8787 (mt) cc_final: 0.8505 (mt) REVERT: 0a 143 GLU cc_start: 0.7970 (tp30) cc_final: 0.7332 (tp30) REVERT: 0a 145 LYS cc_start: 0.8972 (tmtt) cc_final: 0.8562 (tmtt) REVERT: 0a 149 SER cc_start: 0.8781 (m) cc_final: 0.8460 (p) REVERT: 0a 175 TYR cc_start: 0.8408 (t80) cc_final: 0.7938 (t80) REVERT: 0a 177 GLN cc_start: 0.8612 (mt0) cc_final: 0.8343 (mt0) REVERT: 0a 201 THR cc_start: 0.8995 (m) cc_final: 0.8691 (p) REVERT: 0a 209 LYS cc_start: 0.8701 (mmtt) cc_final: 0.8230 (mmtt) REVERT: 0a 213 GLN cc_start: 0.8765 (tp40) cc_final: 0.8285 (tp40) REVERT: 0a 219 ASN cc_start: 0.8208 (m-40) cc_final: 0.7915 (t0) REVERT: 0a 220 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8172 (mt-10) REVERT: 0a 222 MET cc_start: 0.7812 (mmp) cc_final: 0.7260 (mmp) REVERT: 0a 257 PHE cc_start: 0.7649 (m-10) cc_final: 0.7264 (m-10) REVERT: 0b 10 ARG cc_start: 0.8010 (mtt180) cc_final: 0.7759 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7649 (tp) cc_final: 0.7101 (tp) REVERT: 0b 16 GLN cc_start: 0.8357 (mm110) cc_final: 0.7887 (mm110) REVERT: 0b 18 GLN cc_start: 0.8516 (tt0) cc_final: 0.7828 (tt0) REVERT: 0b 29 ASN cc_start: 0.8162 (m-40) cc_final: 0.7851 (m-40) REVERT: 0b 38 LEU cc_start: 0.8107 (mt) cc_final: 0.7803 (mt) REVERT: 0b 43 ASN cc_start: 0.7696 (m-40) cc_final: 0.7465 (m-40) REVERT: 0b 66 TYR cc_start: 0.7106 (t80) cc_final: 0.6727 (t80) REVERT: 0b 68 ASP cc_start: 0.7993 (t0) cc_final: 0.7026 (t0) REVERT: 0b 87 TYR cc_start: 0.6621 (m-10) cc_final: 0.6357 (m-10) REVERT: 0b 100 TYR cc_start: 0.7919 (t80) cc_final: 0.7389 (t80) REVERT: 0b 104 PHE cc_start: 0.4879 (m-10) cc_final: 0.4382 (m-10) REVERT: 0b 140 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7900 (mm-30) REVERT: 0b 143 GLU cc_start: 0.8037 (tp30) cc_final: 0.7126 (tp30) REVERT: 0b 144 LEU cc_start: 0.8911 (mt) cc_final: 0.8433 (tt) REVERT: 0b 146 GLU cc_start: 0.8628 (mm-30) cc_final: 0.8039 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8565 (m-40) cc_final: 0.8095 (p0) REVERT: 0b 169 LEU cc_start: 0.8465 (tp) cc_final: 0.8187 (tt) REVERT: 0b 172 LYS cc_start: 0.8617 (mmtt) cc_final: 0.8362 (mmmm) REVERT: 0b 173 GLN cc_start: 0.8555 (mm-40) cc_final: 0.8290 (mm-40) REVERT: 0b 201 THR cc_start: 0.9007 (m) cc_final: 0.8724 (p) REVERT: 0b 209 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8141 (mmtt) REVERT: 0b 219 ASN cc_start: 0.7950 (m-40) cc_final: 0.7631 (t0) REVERT: 0b 249 GLN cc_start: 0.7951 (tt0) cc_final: 0.7740 (tt0) REVERT: 0b 257 PHE cc_start: 0.7638 (m-10) cc_final: 0.7373 (m-80) REVERT: 0c 12 ILE cc_start: 0.7572 (tp) cc_final: 0.7136 (tp) REVERT: 0c 14 GLU cc_start: 0.8319 (mm-30) cc_final: 0.7879 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8436 (mm-40) cc_final: 0.8035 (mm-40) REVERT: 0c 23 TRP cc_start: 0.8100 (m100) cc_final: 0.7775 (m100) REVERT: 0c 29 ASN cc_start: 0.7994 (m-40) cc_final: 0.7675 (p0) REVERT: 0c 30 TYR cc_start: 0.7937 (t80) cc_final: 0.7497 (t80) REVERT: 0c 38 LEU cc_start: 0.7993 (mt) cc_final: 0.7669 (mt) REVERT: 0c 40 GLU cc_start: 0.6539 (tp30) cc_final: 0.5928 (tp30) REVERT: 0c 43 ASN cc_start: 0.7735 (m-40) cc_final: 0.7463 (m-40) REVERT: 0c 52 PHE cc_start: 0.7935 (t80) cc_final: 0.7551 (t80) REVERT: 0c 54 GLU cc_start: 0.7272 (tt0) cc_final: 0.7021 (tt0) REVERT: 0c 58 HIS cc_start: 0.7573 (m-70) cc_final: 0.7266 (m90) REVERT: 0c 60 PHE cc_start: 0.7954 (m-10) cc_final: 0.7575 (m-10) REVERT: 0c 66 TYR cc_start: 0.6855 (t80) cc_final: 0.6418 (t80) REVERT: 0c 68 ASP cc_start: 0.7783 (t0) cc_final: 0.6572 (t0) REVERT: 0c 100 TYR cc_start: 0.8073 (t80) cc_final: 0.7690 (t80) REVERT: 0c 144 LEU cc_start: 0.8975 (mt) cc_final: 0.8757 (mt) REVERT: 0c 145 LYS cc_start: 0.8680 (tmtt) cc_final: 0.8132 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8659 (mm-30) cc_final: 0.7766 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8875 (mt) cc_final: 0.8428 (mt) REVERT: 0c 149 SER cc_start: 0.8929 (m) cc_final: 0.8167 (p) REVERT: 0c 152 GLN cc_start: 0.8582 (mt0) cc_final: 0.8001 (mt0) REVERT: 0c 169 LEU cc_start: 0.8358 (tp) cc_final: 0.8054 (tp) REVERT: 0c 173 GLN cc_start: 0.8603 (mm-40) cc_final: 0.8253 (mm110) REVERT: 0c 177 GLN cc_start: 0.8500 (mt0) cc_final: 0.7715 (mm-40) REVERT: 0c 194 ASP cc_start: 0.7951 (m-30) cc_final: 0.7712 (m-30) REVERT: 0c 205 TYR cc_start: 0.7624 (t80) cc_final: 0.7073 (t80) REVERT: 0c 209 LYS cc_start: 0.8887 (mmtt) cc_final: 0.8498 (mmtt) REVERT: 0c 211 ASN cc_start: 0.8793 (t0) cc_final: 0.8265 (t0) REVERT: 0c 219 ASN cc_start: 0.7981 (m-40) cc_final: 0.7648 (t0) REVERT: 0c 249 GLN cc_start: 0.8071 (tt0) cc_final: 0.7577 (tt0) REVERT: 0c 257 PHE cc_start: 0.7428 (m-10) cc_final: 0.7143 (m-80) REVERT: 0d 14 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7895 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8422 (tt0) cc_final: 0.8119 (tt0) REVERT: 0d 26 HIS cc_start: 0.8086 (t-90) cc_final: 0.7302 (t70) REVERT: 0d 28 LEU cc_start: 0.7919 (tp) cc_final: 0.7707 (tt) REVERT: 0d 29 ASN cc_start: 0.8219 (m-40) cc_final: 0.7734 (p0) REVERT: 0d 38 LEU cc_start: 0.8170 (mt) cc_final: 0.7840 (mt) REVERT: 0d 43 ASN cc_start: 0.7755 (m-40) cc_final: 0.6888 (t0) REVERT: 0d 54 GLU cc_start: 0.7283 (tt0) cc_final: 0.7036 (tt0) REVERT: 0d 56 SER cc_start: 0.7659 (m) cc_final: 0.7457 (p) REVERT: 0d 60 PHE cc_start: 0.7949 (m-10) cc_final: 0.7667 (m-10) REVERT: 0d 62 TYR cc_start: 0.6521 (p90) cc_final: 0.6086 (p90) REVERT: 0d 68 ASP cc_start: 0.7934 (t0) cc_final: 0.7287 (t0) REVERT: 0d 100 TYR cc_start: 0.8017 (t80) cc_final: 0.7467 (t80) REVERT: 0d 135 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7857 (tm-30) REVERT: 0d 141 LEU cc_start: 0.8787 (mt) cc_final: 0.8509 (mt) REVERT: 0d 143 GLU cc_start: 0.7907 (tp30) cc_final: 0.7292 (tp30) REVERT: 0d 144 LEU cc_start: 0.8857 (mt) cc_final: 0.8566 (tt) REVERT: 0d 145 LYS cc_start: 0.8973 (tmtt) cc_final: 0.8573 (tmtt) REVERT: 0d 149 SER cc_start: 0.8817 (m) cc_final: 0.8516 (p) REVERT: 0d 162 ARG cc_start: 0.8032 (mtt-85) cc_final: 0.7759 (mtt-85) REVERT: 0d 175 TYR cc_start: 0.8421 (t80) cc_final: 0.7956 (t80) REVERT: 0d 177 GLN cc_start: 0.8615 (mt0) cc_final: 0.8340 (mt0) REVERT: 0d 186 PHE cc_start: 0.9091 (t80) cc_final: 0.8736 (t80) REVERT: 0d 201 THR cc_start: 0.8997 (m) cc_final: 0.8694 (p) REVERT: 0d 209 LYS cc_start: 0.8684 (mmtt) cc_final: 0.8206 (mmtt) REVERT: 0d 213 GLN cc_start: 0.8754 (tp40) cc_final: 0.8307 (tp40) REVERT: 0d 219 ASN cc_start: 0.8216 (m-40) cc_final: 0.7881 (t0) REVERT: 0d 220 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8171 (mt-10) REVERT: 0d 222 MET cc_start: 0.7769 (mmp) cc_final: 0.7235 (mmp) REVERT: 0d 248 GLU cc_start: 0.6432 (mp0) cc_final: 0.6036 (mp0) REVERT: 0d 249 GLN cc_start: 0.7869 (tt0) cc_final: 0.7603 (tt0) REVERT: 0d 257 PHE cc_start: 0.7624 (m-10) cc_final: 0.7231 (m-10) REVERT: 0e 10 ARG cc_start: 0.8076 (mtt180) cc_final: 0.7789 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8222 (mm) cc_final: 0.7375 (mm) REVERT: 0e 16 GLN cc_start: 0.8456 (mm110) cc_final: 0.7905 (mm110) REVERT: 0e 18 GLN cc_start: 0.8484 (tt0) cc_final: 0.7840 (tt0) REVERT: 0e 38 LEU cc_start: 0.8161 (mt) cc_final: 0.7848 (mt) REVERT: 0e 43 ASN cc_start: 0.7790 (m-40) cc_final: 0.7559 (m-40) REVERT: 0e 58 HIS cc_start: 0.7864 (m-70) cc_final: 0.7641 (m170) REVERT: 0e 66 TYR cc_start: 0.7150 (t80) cc_final: 0.6333 (t80) REVERT: 0e 68 ASP cc_start: 0.8075 (t0) cc_final: 0.7101 (t0) REVERT: 0e 87 TYR cc_start: 0.6566 (m-10) cc_final: 0.6297 (m-10) REVERT: 0e 100 TYR cc_start: 0.7884 (t80) cc_final: 0.7346 (t80) REVERT: 0e 104 PHE cc_start: 0.4882 (m-10) cc_final: 0.4651 (m-10) REVERT: 0e 143 GLU cc_start: 0.7996 (tp30) cc_final: 0.7182 (tp30) REVERT: 0e 146 GLU cc_start: 0.8556 (mm-30) cc_final: 0.8125 (mm-30) REVERT: 0e 153 ASN cc_start: 0.8594 (m-40) cc_final: 0.8111 (p0) REVERT: 0e 172 LYS cc_start: 0.8552 (mmtt) cc_final: 0.8263 (mmmm) REVERT: 0e 173 GLN cc_start: 0.8546 (mm-40) cc_final: 0.8303 (mm110) REVERT: 0e 175 TYR cc_start: 0.8431 (t80) cc_final: 0.7821 (t80) REVERT: 0e 201 THR cc_start: 0.9033 (m) cc_final: 0.8727 (p) REVERT: 0e 209 LYS cc_start: 0.8658 (mmtt) cc_final: 0.8040 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8855 (t160) cc_final: 0.8624 (t0) REVERT: 0e 219 ASN cc_start: 0.8006 (m-40) cc_final: 0.7706 (t0) REVERT: 0e 249 GLN cc_start: 0.7976 (tt0) cc_final: 0.7771 (tt0) REVERT: 0e 250 ILE cc_start: 0.7705 (mt) cc_final: 0.7360 (tp) REVERT: 0e 257 PHE cc_start: 0.7701 (m-10) cc_final: 0.7409 (m-80) REVERT: 0f 12 ILE cc_start: 0.7615 (tp) cc_final: 0.7163 (tp) REVERT: 0f 14 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7840 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8410 (mm110) cc_final: 0.7993 (mm110) REVERT: 0f 22 ARG cc_start: 0.8151 (mtp180) cc_final: 0.7925 (mtp180) REVERT: 0f 23 TRP cc_start: 0.7959 (m100) cc_final: 0.7690 (m100) REVERT: 0f 29 ASN cc_start: 0.8014 (m-40) cc_final: 0.7733 (m110) REVERT: 0f 30 TYR cc_start: 0.7970 (t80) cc_final: 0.7712 (t80) REVERT: 0f 38 LEU cc_start: 0.8070 (mt) cc_final: 0.7712 (mt) REVERT: 0f 40 GLU cc_start: 0.6517 (tp30) cc_final: 0.5917 (tp30) REVERT: 0f 52 PHE cc_start: 0.7962 (t80) cc_final: 0.7706 (t80) REVERT: 0f 54 GLU cc_start: 0.7298 (tt0) cc_final: 0.7065 (tt0) REVERT: 0f 58 HIS cc_start: 0.7547 (m-70) cc_final: 0.7205 (m90) REVERT: 0f 60 PHE cc_start: 0.8013 (m-10) cc_final: 0.7637 (m-10) REVERT: 0f 66 TYR cc_start: 0.6857 (t80) cc_final: 0.6417 (t80) REVERT: 0f 68 ASP cc_start: 0.7789 (t0) cc_final: 0.6569 (t0) REVERT: 0f 100 TYR cc_start: 0.8069 (t80) cc_final: 0.7682 (t80) REVERT: 0f 144 LEU cc_start: 0.8970 (mt) cc_final: 0.8759 (mt) REVERT: 0f 145 LYS cc_start: 0.8696 (tmtt) cc_final: 0.8178 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8640 (mm-30) cc_final: 0.7831 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8875 (mt) cc_final: 0.8426 (mt) REVERT: 0f 149 SER cc_start: 0.8952 (m) cc_final: 0.8198 (p) REVERT: 0f 152 GLN cc_start: 0.8568 (mt0) cc_final: 0.8012 (mt0) REVERT: 0f 169 LEU cc_start: 0.8415 (tp) cc_final: 0.8131 (tp) REVERT: 0f 173 GLN cc_start: 0.8591 (mm-40) cc_final: 0.8378 (mm110) REVERT: 0f 194 ASP cc_start: 0.7950 (m-30) cc_final: 0.7703 (m-30) REVERT: 0f 205 TYR cc_start: 0.7652 (t80) cc_final: 0.7063 (t80) REVERT: 0f 209 LYS cc_start: 0.8891 (mmtt) cc_final: 0.8505 (mmtt) REVERT: 0f 211 ASN cc_start: 0.8773 (t0) cc_final: 0.8236 (t0) REVERT: 0f 214 LYS cc_start: 0.9028 (tttt) cc_final: 0.8808 (tttp) REVERT: 0f 218 TRP cc_start: 0.8380 (m100) cc_final: 0.8106 (m100) REVERT: 0f 219 ASN cc_start: 0.7972 (m-40) cc_final: 0.7493 (t0) REVERT: 0f 228 LYS cc_start: 0.8226 (mttp) cc_final: 0.7706 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8079 (tt0) cc_final: 0.7572 (tt0) REVERT: 0f 257 PHE cc_start: 0.7421 (m-10) cc_final: 0.7134 (m-80) REVERT: 0g 13 ASN cc_start: 0.7947 (m-40) cc_final: 0.6327 (m-40) REVERT: 0g 18 GLN cc_start: 0.8419 (tt0) cc_final: 0.8104 (tt0) REVERT: 0g 26 HIS cc_start: 0.8076 (t-90) cc_final: 0.7294 (t70) REVERT: 0g 29 ASN cc_start: 0.8225 (m-40) cc_final: 0.7690 (p0) REVERT: 0g 38 LEU cc_start: 0.8168 (mt) cc_final: 0.7838 (mt) REVERT: 0g 54 GLU cc_start: 0.7284 (tt0) cc_final: 0.7031 (tt0) REVERT: 0g 56 SER cc_start: 0.7654 (m) cc_final: 0.7454 (p) REVERT: 0g 60 PHE cc_start: 0.7950 (m-10) cc_final: 0.7662 (m-10) REVERT: 0g 62 TYR cc_start: 0.6595 (p90) cc_final: 0.6131 (p90) REVERT: 0g 68 ASP cc_start: 0.7926 (t0) cc_final: 0.7282 (t0) REVERT: 0g 100 TYR cc_start: 0.8014 (t80) cc_final: 0.7468 (t80) REVERT: 0g 135 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7607 (tm-30) REVERT: 0g 141 LEU cc_start: 0.8787 (mt) cc_final: 0.8513 (mt) REVERT: 0g 143 GLU cc_start: 0.7999 (tp30) cc_final: 0.7381 (tp30) REVERT: 0g 145 LYS cc_start: 0.8970 (tmtt) cc_final: 0.8564 (tmtt) REVERT: 0g 149 SER cc_start: 0.8784 (m) cc_final: 0.8468 (p) REVERT: 0g 175 TYR cc_start: 0.8402 (t80) cc_final: 0.7958 (t80) REVERT: 0g 177 GLN cc_start: 0.8617 (mt0) cc_final: 0.8367 (mt0) REVERT: 0g 186 PHE cc_start: 0.9091 (t80) cc_final: 0.8727 (t80) REVERT: 0g 201 THR cc_start: 0.8995 (m) cc_final: 0.8682 (p) REVERT: 0g 209 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8235 (mmtt) REVERT: 0g 213 GLN cc_start: 0.8754 (tp40) cc_final: 0.8312 (tp40) REVERT: 0g 219 ASN cc_start: 0.8199 (m-40) cc_final: 0.7910 (t0) REVERT: 0g 220 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8173 (mt-10) REVERT: 0g 222 MET cc_start: 0.7767 (mmp) cc_final: 0.7258 (mmp) REVERT: 0g 257 PHE cc_start: 0.7649 (m-10) cc_final: 0.7261 (m-10) REVERT: 0h 10 ARG cc_start: 0.7664 (mtt180) cc_final: 0.7094 (mtt180) REVERT: 0h 12 ILE cc_start: 0.7648 (tp) cc_final: 0.6992 (tp) REVERT: 0h 14 GLU cc_start: 0.8483 (mm-30) cc_final: 0.8163 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8370 (mm110) cc_final: 0.7863 (mm110) REVERT: 0h 29 ASN cc_start: 0.8157 (m-40) cc_final: 0.7846 (m-40) REVERT: 0h 38 LEU cc_start: 0.8105 (mt) cc_final: 0.7805 (mt) REVERT: 0h 43 ASN cc_start: 0.7691 (m-40) cc_final: 0.7465 (m-40) REVERT: 0h 68 ASP cc_start: 0.8009 (t0) cc_final: 0.6957 (t0) REVERT: 0h 87 TYR cc_start: 0.6618 (m-10) cc_final: 0.6340 (m-10) REVERT: 0h 100 TYR cc_start: 0.7912 (t80) cc_final: 0.7383 (t80) REVERT: 0h 104 PHE cc_start: 0.4933 (m-10) cc_final: 0.4346 (m-10) REVERT: 0h 140 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7907 (mm-30) REVERT: 0h 143 GLU cc_start: 0.8029 (tp30) cc_final: 0.7176 (tp30) REVERT: 0h 144 LEU cc_start: 0.8934 (mt) cc_final: 0.8422 (tt) REVERT: 0h 146 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8061 (mm-30) REVERT: 0h 152 GLN cc_start: 0.8588 (mt0) cc_final: 0.8376 (mt0) REVERT: 0h 153 ASN cc_start: 0.8585 (m-40) cc_final: 0.8116 (p0) REVERT: 0h 169 LEU cc_start: 0.8455 (tp) cc_final: 0.8200 (tt) REVERT: 0h 173 GLN cc_start: 0.8565 (mm-40) cc_final: 0.8308 (mm-40) REVERT: 0h 201 THR cc_start: 0.9014 (m) cc_final: 0.8723 (p) REVERT: 0h 209 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8141 (mmtt) REVERT: 0h 219 ASN cc_start: 0.7953 (m-40) cc_final: 0.7631 (t0) REVERT: 0h 249 GLN cc_start: 0.7868 (tt0) cc_final: 0.7651 (tt0) REVERT: 0h 257 PHE cc_start: 0.7632 (m-10) cc_final: 0.7369 (m-80) REVERT: 0i 12 ILE cc_start: 0.7593 (tp) cc_final: 0.7173 (tp) REVERT: 0i 14 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8141 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8391 (mm110) cc_final: 0.7965 (mm110) REVERT: 0i 23 TRP cc_start: 0.8134 (m100) cc_final: 0.7722 (m100) REVERT: 0i 29 ASN cc_start: 0.8008 (m-40) cc_final: 0.7698 (p0) REVERT: 0i 30 TYR cc_start: 0.7962 (t80) cc_final: 0.7556 (t80) REVERT: 0i 38 LEU cc_start: 0.8068 (mt) cc_final: 0.7714 (mt) REVERT: 0i 40 GLU cc_start: 0.6522 (tp30) cc_final: 0.5906 (tp30) REVERT: 0i 52 PHE cc_start: 0.7919 (t80) cc_final: 0.7519 (t80) REVERT: 0i 54 GLU cc_start: 0.7263 (tt0) cc_final: 0.7014 (tt0) REVERT: 0i 58 HIS cc_start: 0.7500 (m-70) cc_final: 0.7162 (m90) REVERT: 0i 60 PHE cc_start: 0.7930 (m-10) cc_final: 0.7566 (m-10) REVERT: 0i 66 TYR cc_start: 0.6859 (t80) cc_final: 0.6413 (t80) REVERT: 0i 68 ASP cc_start: 0.7786 (t0) cc_final: 0.6571 (t0) REVERT: 0i 100 TYR cc_start: 0.8070 (t80) cc_final: 0.7666 (t80) REVERT: 0i 144 LEU cc_start: 0.8977 (mt) cc_final: 0.8754 (mt) REVERT: 0i 145 LYS cc_start: 0.8651 (tmtt) cc_final: 0.8153 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8642 (mm-30) cc_final: 0.7818 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8874 (mt) cc_final: 0.8422 (mt) REVERT: 0i 149 SER cc_start: 0.8929 (m) cc_final: 0.8195 (p) REVERT: 0i 152 GLN cc_start: 0.8592 (mt0) cc_final: 0.7999 (mt0) REVERT: 0i 169 LEU cc_start: 0.8321 (tp) cc_final: 0.8014 (tp) REVERT: 0i 173 GLN cc_start: 0.8501 (mm110) cc_final: 0.8215 (mm110) REVERT: 0i 177 GLN cc_start: 0.8480 (mt0) cc_final: 0.7720 (mm-40) REVERT: 0i 194 ASP cc_start: 0.7952 (m-30) cc_final: 0.7700 (m-30) REVERT: 0i 205 TYR cc_start: 0.7617 (t80) cc_final: 0.7068 (t80) REVERT: 0i 209 LYS cc_start: 0.8889 (mmtt) cc_final: 0.8499 (mmtt) REVERT: 0i 211 ASN cc_start: 0.8798 (t0) cc_final: 0.8264 (t0) REVERT: 0i 219 ASN cc_start: 0.7996 (m-40) cc_final: 0.7551 (t0) REVERT: 0i 249 GLN cc_start: 0.8077 (tt0) cc_final: 0.7575 (tt0) REVERT: 0i 257 PHE cc_start: 0.7423 (m-10) cc_final: 0.7132 (m-80) REVERT: 0j 13 ASN cc_start: 0.7941 (m-40) cc_final: 0.6327 (m-40) REVERT: 0j 14 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7852 (mm-30) REVERT: 0j 16 GLN cc_start: 0.8434 (mm110) cc_final: 0.8117 (mm110) REVERT: 0j 18 GLN cc_start: 0.8510 (tt0) cc_final: 0.8172 (tt0) REVERT: 0j 22 ARG cc_start: 0.8270 (mtp180) cc_final: 0.8052 (mtp180) REVERT: 0j 26 HIS cc_start: 0.8086 (t-90) cc_final: 0.7328 (t70) REVERT: 0j 29 ASN cc_start: 0.8221 (m-40) cc_final: 0.7693 (p0) REVERT: 0j 38 LEU cc_start: 0.8168 (mt) cc_final: 0.7841 (mt) REVERT: 0j 54 GLU cc_start: 0.7275 (tt0) cc_final: 0.7032 (tt0) REVERT: 0j 56 SER cc_start: 0.7658 (m) cc_final: 0.7454 (p) REVERT: 0j 60 PHE cc_start: 0.7960 (m-10) cc_final: 0.7628 (m-10) REVERT: 0j 62 TYR cc_start: 0.6533 (p90) cc_final: 0.6102 (p90) REVERT: 0j 68 ASP cc_start: 0.7917 (t0) cc_final: 0.7275 (t0) REVERT: 0j 100 TYR cc_start: 0.8017 (t80) cc_final: 0.7471 (t80) REVERT: 0j 135 GLU cc_start: 0.8060 (tm-30) cc_final: 0.7603 (tm-30) REVERT: 0j 141 LEU cc_start: 0.8790 (mt) cc_final: 0.8510 (mt) REVERT: 0j 143 GLU cc_start: 0.7991 (tp30) cc_final: 0.7359 (tp30) REVERT: 0j 145 LYS cc_start: 0.8971 (tmtt) cc_final: 0.8563 (tmtt) REVERT: 0j 149 SER cc_start: 0.8786 (m) cc_final: 0.8464 (p) REVERT: 0j 162 ARG cc_start: 0.7986 (mtt-85) cc_final: 0.7708 (mtt-85) REVERT: 0j 165 ASP cc_start: 0.8538 (m-30) cc_final: 0.7286 (m-30) REVERT: 0j 175 TYR cc_start: 0.8412 (t80) cc_final: 0.7943 (t80) REVERT: 0j 177 GLN cc_start: 0.8608 (mt0) cc_final: 0.8340 (mt0) REVERT: 0j 186 PHE cc_start: 0.9100 (t80) cc_final: 0.8742 (t80) REVERT: 0j 201 THR cc_start: 0.8993 (m) cc_final: 0.8688 (p) REVERT: 0j 209 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8232 (mmtt) REVERT: 0j 213 GLN cc_start: 0.8766 (tp40) cc_final: 0.8285 (tp40) REVERT: 0j 219 ASN cc_start: 0.8203 (m-40) cc_final: 0.7910 (t0) REVERT: 0j 220 GLU cc_start: 0.8424 (mt-10) cc_final: 0.8171 (mt-10) REVERT: 0j 222 MET cc_start: 0.7768 (mmp) cc_final: 0.7258 (mmp) REVERT: 0j 257 PHE cc_start: 0.7649 (m-10) cc_final: 0.7262 (m-10) REVERT: 0k 10 ARG cc_start: 0.7595 (mtt180) cc_final: 0.7036 (mtt180) REVERT: 0k 12 ILE cc_start: 0.7657 (tp) cc_final: 0.7003 (tp) REVERT: 0k 14 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8159 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8372 (mm110) cc_final: 0.7852 (mm110) REVERT: 0k 29 ASN cc_start: 0.8159 (m-40) cc_final: 0.7849 (m-40) REVERT: 0k 38 LEU cc_start: 0.8105 (mt) cc_final: 0.7798 (mt) REVERT: 0k 43 ASN cc_start: 0.7697 (m-40) cc_final: 0.7466 (m-40) REVERT: 0k 66 TYR cc_start: 0.7151 (t80) cc_final: 0.6361 (t80) REVERT: 0k 68 ASP cc_start: 0.8022 (t0) cc_final: 0.7051 (t0) REVERT: 0k 87 TYR cc_start: 0.6626 (m-10) cc_final: 0.6359 (m-10) REVERT: 0k 100 TYR cc_start: 0.7911 (t80) cc_final: 0.7394 (t80) REVERT: 0k 140 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8079 (mm-30) REVERT: 0k 143 GLU cc_start: 0.8030 (tp30) cc_final: 0.7177 (tp30) REVERT: 0k 144 LEU cc_start: 0.8936 (mt) cc_final: 0.8498 (tt) REVERT: 0k 146 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8019 (mm-30) REVERT: 0k 153 ASN cc_start: 0.8565 (m-40) cc_final: 0.8096 (p0) REVERT: 0k 169 LEU cc_start: 0.8491 (tp) cc_final: 0.8245 (tt) REVERT: 0k 172 LYS cc_start: 0.8693 (mmmm) cc_final: 0.8378 (mmtm) REVERT: 0k 173 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8397 (mm-40) REVERT: 0k 201 THR cc_start: 0.9015 (m) cc_final: 0.8725 (p) REVERT: 0k 209 LYS cc_start: 0.8659 (mmtt) cc_final: 0.8143 (mmtt) REVERT: 0k 219 ASN cc_start: 0.7954 (m-40) cc_final: 0.7625 (t0) REVERT: 0k 249 GLN cc_start: 0.7876 (tt0) cc_final: 0.7646 (tt0) REVERT: 0k 257 PHE cc_start: 0.7635 (m-10) cc_final: 0.7371 (m-80) REVERT: 0l 12 ILE cc_start: 0.7630 (tp) cc_final: 0.7168 (tp) REVERT: 0l 14 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7873 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8397 (mm110) cc_final: 0.7991 (mm110) REVERT: 0l 23 TRP cc_start: 0.8132 (m100) cc_final: 0.7717 (m100) REVERT: 0l 29 ASN cc_start: 0.7995 (m-40) cc_final: 0.7679 (p0) REVERT: 0l 30 TYR cc_start: 0.7932 (t80) cc_final: 0.7512 (t80) REVERT: 0l 38 LEU cc_start: 0.7993 (mt) cc_final: 0.7675 (mt) REVERT: 0l 40 GLU cc_start: 0.6528 (tp30) cc_final: 0.5924 (tp30) REVERT: 0l 43 ASN cc_start: 0.7731 (m-40) cc_final: 0.7459 (m-40) REVERT: 0l 52 PHE cc_start: 0.7935 (t80) cc_final: 0.7555 (t80) REVERT: 0l 54 GLU cc_start: 0.7273 (tt0) cc_final: 0.7028 (tt0) REVERT: 0l 58 HIS cc_start: 0.7583 (m-70) cc_final: 0.7285 (m90) REVERT: 0l 60 PHE cc_start: 0.7961 (m-10) cc_final: 0.7578 (m-10) REVERT: 0l 66 TYR cc_start: 0.6857 (t80) cc_final: 0.6413 (t80) REVERT: 0l 68 ASP cc_start: 0.7786 (t0) cc_final: 0.6568 (t0) REVERT: 0l 100 TYR cc_start: 0.8070 (t80) cc_final: 0.7687 (t80) REVERT: 0l 144 LEU cc_start: 0.8969 (mt) cc_final: 0.8760 (mt) REVERT: 0l 145 LYS cc_start: 0.8661 (tmtt) cc_final: 0.8141 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8640 (mm-30) cc_final: 0.7824 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8873 (mt) cc_final: 0.8423 (mt) REVERT: 0l 149 SER cc_start: 0.8932 (m) cc_final: 0.8189 (p) REVERT: 0l 152 GLN cc_start: 0.8586 (mt0) cc_final: 0.7997 (mt0) REVERT: 0l 173 GLN cc_start: 0.8543 (mm110) cc_final: 0.8220 (mm-40) REVERT: 0l 177 GLN cc_start: 0.8503 (mt0) cc_final: 0.7698 (mm-40) REVERT: 0l 194 ASP cc_start: 0.7955 (m-30) cc_final: 0.7712 (m-30) REVERT: 0l 205 TYR cc_start: 0.7621 (t80) cc_final: 0.7073 (t80) REVERT: 0l 209 LYS cc_start: 0.8890 (mmtt) cc_final: 0.8501 (mmtt) REVERT: 0l 211 ASN cc_start: 0.8798 (t0) cc_final: 0.8264 (t0) REVERT: 0l 219 ASN cc_start: 0.7992 (m-40) cc_final: 0.7555 (t0) REVERT: 0l 249 GLN cc_start: 0.8005 (tt0) cc_final: 0.7434 (tt0) REVERT: 0l 257 PHE cc_start: 0.7473 (m-10) cc_final: 0.7187 (m-80) REVERT: 0A 9 ARG cc_start: 0.8076 (tmt90) cc_final: 0.7503 (ttt180) REVERT: 0A 10 THR cc_start: 0.8602 (m) cc_final: 0.8183 (p) REVERT: 0A 13 GLU cc_start: 0.7586 (mp0) cc_final: 0.7274 (mp0) REVERT: 0A 14 MET cc_start: 0.8287 (tmm) cc_final: 0.8086 (tmm) REVERT: 0A 15 TRP cc_start: 0.8980 (m100) cc_final: 0.8634 (m100) REVERT: 0A 27 LYS cc_start: 0.9475 (mttt) cc_final: 0.9272 (mtmm) REVERT: 0A 30 LYS cc_start: 0.9079 (mmtt) cc_final: 0.8858 (mtpp) REVERT: 0A 38 PHE cc_start: 0.7670 (m-10) cc_final: 0.6273 (m-10) REVERT: 0A 61 MET cc_start: 0.7591 (mmm) cc_final: 0.7154 (mmm) REVERT: 0A 64 ILE cc_start: 0.8725 (pt) cc_final: 0.8508 (pt) REVERT: 0A 77 GLU cc_start: 0.8173 (tt0) cc_final: 0.7018 (tt0) REVERT: 0A 79 TRP cc_start: 0.9255 (t60) cc_final: 0.8312 (t60) REVERT: 0A 102 GLU cc_start: 0.7238 (tt0) cc_final: 0.7036 (tt0) REVERT: 0A 151 LYS cc_start: 0.8265 (OUTLIER) cc_final: 0.7974 (tptp) REVERT: 0A 163 PHE cc_start: 0.5950 (m-10) cc_final: 0.5060 (m-10) REVERT: 0A 200 LYS cc_start: 0.7056 (OUTLIER) cc_final: 0.6784 (ptpt) REVERT: 0A 257 LYS cc_start: 0.8731 (tmtm) cc_final: 0.8398 (tptp) REVERT: 0A 268 MET cc_start: 0.7570 (mtm) cc_final: 0.7194 (mtm) REVERT: 0A 281 ILE cc_start: 0.9132 (mt) cc_final: 0.8904 (mt) REVERT: 0A 285 MET cc_start: 0.8361 (mmm) cc_final: 0.6961 (mmm) REVERT: 0A 292 VAL cc_start: 0.9157 (t) cc_final: 0.8817 (m) REVERT: 0B 9 ARG cc_start: 0.7824 (tmt90) cc_final: 0.7547 (tpt-90) REVERT: 0B 10 THR cc_start: 0.8887 (OUTLIER) cc_final: 0.8406 (p) REVERT: 0B 26 GLU cc_start: 0.8362 (mt-10) cc_final: 0.7655 (mt-10) REVERT: 0B 30 LYS cc_start: 0.9216 (mmmm) cc_final: 0.8720 (mtpp) REVERT: 0B 35 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8804 (tp) REVERT: 0B 38 PHE cc_start: 0.7619 (m-80) cc_final: 0.6293 (m-10) REVERT: 0B 73 LYS cc_start: 0.8837 (mtmt) cc_final: 0.8475 (ttmt) REVERT: 0B 77 GLU cc_start: 0.7982 (tt0) cc_final: 0.7218 (tt0) REVERT: 0B 79 TRP cc_start: 0.9227 (t60) cc_final: 0.8359 (t60) REVERT: 0B 161 ASP cc_start: 0.5952 (t0) cc_final: 0.5396 (t0) REVERT: 0B 162 ASN cc_start: 0.6045 (OUTLIER) cc_final: 0.5642 (m-40) REVERT: 0B 212 THR cc_start: 0.8467 (m) cc_final: 0.7960 (p) REVERT: 0B 266 LEU cc_start: 0.9007 (mm) cc_final: 0.8785 (mm) REVERT: 0B 268 MET cc_start: 0.7806 (mtm) cc_final: 0.7462 (mtm) REVERT: 0B 272 GLU cc_start: 0.7683 (tp30) cc_final: 0.7344 (tp30) REVERT: 0B 279 GLN cc_start: 0.7445 (mt0) cc_final: 0.7008 (mt0) REVERT: 0B 280 ARG cc_start: 0.8100 (ttt180) cc_final: 0.7757 (mtp-110) REVERT: 0B 285 MET cc_start: 0.7827 (mmm) cc_final: 0.7594 (mmm) REVERT: 0C 9 ARG cc_start: 0.7696 (ttt180) cc_final: 0.7475 (ttt180) REVERT: 0C 14 MET cc_start: 0.8902 (tmm) cc_final: 0.8451 (tmm) REVERT: 0C 27 LYS cc_start: 0.9456 (mttt) cc_final: 0.9008 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9260 (mmtt) cc_final: 0.8963 (mtpp) REVERT: 0C 38 PHE cc_start: 0.7289 (m-10) cc_final: 0.7007 (m-10) REVERT: 0C 44 ASP cc_start: 0.7979 (t0) cc_final: 0.7776 (t70) REVERT: 0C 45 GLU cc_start: 0.8412 (tp30) cc_final: 0.8192 (mm-30) REVERT: 0C 79 TRP cc_start: 0.9269 (t60) cc_final: 0.8573 (t60) REVERT: 0C 90 LEU cc_start: 0.9017 (mm) cc_final: 0.8806 (mm) REVERT: 0C 212 THR cc_start: 0.8659 (m) cc_final: 0.8432 (p) REVERT: 0C 268 MET cc_start: 0.7616 (mtm) cc_final: 0.7330 (mtm) REVERT: 0C 270 TYR cc_start: 0.8632 (t80) cc_final: 0.8309 (t80) REVERT: 0C 285 MET cc_start: 0.8209 (mmm) cc_final: 0.6535 (mmm) REVERT: 0C 292 VAL cc_start: 0.9067 (t) cc_final: 0.8669 (m) REVERT: 0D 8 LEU cc_start: 0.8333 (tp) cc_final: 0.8132 (mp) REVERT: 0D 10 THR cc_start: 0.8778 (OUTLIER) cc_final: 0.8302 (p) REVERT: 0D 15 TRP cc_start: 0.8992 (m100) cc_final: 0.8649 (m100) REVERT: 0D 30 LYS cc_start: 0.9081 (mmtt) cc_final: 0.8877 (mtpp) REVERT: 0D 38 PHE cc_start: 0.7659 (m-10) cc_final: 0.6150 (m-10) REVERT: 0D 55 PHE cc_start: 0.8939 (t80) cc_final: 0.8667 (t80) REVERT: 0D 57 ARG cc_start: 0.8249 (mmm-85) cc_final: 0.7999 (mmm-85) REVERT: 0D 64 ILE cc_start: 0.8715 (pt) cc_final: 0.8483 (pt) REVERT: 0D 73 LYS cc_start: 0.8601 (mtmt) cc_final: 0.8196 (mmmm) REVERT: 0D 75 HIS cc_start: 0.8576 (OUTLIER) cc_final: 0.7812 (m90) REVERT: 0D 77 GLU cc_start: 0.8188 (tt0) cc_final: 0.7035 (tt0) REVERT: 0D 79 TRP cc_start: 0.9256 (t60) cc_final: 0.8318 (t60) REVERT: 0D 161 ASP cc_start: 0.6072 (t0) cc_final: 0.5717 (t0) REVERT: 0D 257 LYS cc_start: 0.8719 (tmtm) cc_final: 0.8368 (tptp) REVERT: 0D 268 MET cc_start: 0.7563 (mtm) cc_final: 0.7186 (mtm) REVERT: 0D 281 ILE cc_start: 0.9151 (mt) cc_final: 0.8920 (mt) REVERT: 0D 285 MET cc_start: 0.8232 (mmm) cc_final: 0.7045 (mmm) REVERT: 0D 292 VAL cc_start: 0.9222 (t) cc_final: 0.8858 (m) REVERT: 0E 12 ILE cc_start: 0.8684 (mt) cc_final: 0.8002 (tp) REVERT: 0E 13 GLU cc_start: 0.7914 (mp0) cc_final: 0.7708 (mm-30) REVERT: 0E 14 MET cc_start: 0.8857 (tmm) cc_final: 0.8370 (tmm) REVERT: 0E 27 LYS cc_start: 0.9395 (mttt) cc_final: 0.8949 (mtmm) REVERT: 0E 30 LYS cc_start: 0.9189 (mmtt) cc_final: 0.8707 (mtpp) REVERT: 0E 32 ARG cc_start: 0.8902 (tmm-80) cc_final: 0.8518 (ttp80) REVERT: 0E 62 ARG cc_start: 0.8939 (tpt-90) cc_final: 0.8600 (ttt90) REVERT: 0E 71 LEU cc_start: 0.8414 (tp) cc_final: 0.7978 (tp) REVERT: 0E 77 GLU cc_start: 0.8080 (tt0) cc_final: 0.7177 (tt0) REVERT: 0E 79 TRP cc_start: 0.9275 (t60) cc_final: 0.8584 (t60) REVERT: 0E 90 LEU cc_start: 0.9027 (mm) cc_final: 0.8808 (mm) REVERT: 0E 212 THR cc_start: 0.8709 (m) cc_final: 0.8222 (p) REVERT: 0E 268 MET cc_start: 0.7668 (mtm) cc_final: 0.7258 (mtm) REVERT: 0E 270 TYR cc_start: 0.8627 (t80) cc_final: 0.8305 (t80) REVERT: 0E 279 GLN cc_start: 0.7329 (mt0) cc_final: 0.7124 (mt0) REVERT: 0E 280 ARG cc_start: 0.8146 (ttt180) cc_final: 0.7838 (mtp-110) REVERT: 0E 285 MET cc_start: 0.8204 (mmm) cc_final: 0.6140 (mmm) REVERT: 0E 292 VAL cc_start: 0.9060 (t) cc_final: 0.8676 (m) REVERT: 0F 8 LEU cc_start: 0.8362 (tp) cc_final: 0.8082 (mp) REVERT: 0F 14 MET cc_start: 0.8415 (tmm) cc_final: 0.8182 (tmm) REVERT: 0F 15 TRP cc_start: 0.8963 (m100) cc_final: 0.8470 (m100) REVERT: 0F 27 LYS cc_start: 0.9539 (mtmm) cc_final: 0.8657 (mtmm) REVERT: 0F 28 ILE cc_start: 0.9610 (mt) cc_final: 0.9367 (mt) REVERT: 0F 30 LYS cc_start: 0.9204 (mmtt) cc_final: 0.8988 (mtpp) REVERT: 0F 35 LEU cc_start: 0.9358 (tt) cc_final: 0.9128 (tp) REVERT: 0F 38 PHE cc_start: 0.7621 (m-10) cc_final: 0.7187 (m-80) REVERT: 0F 61 MET cc_start: 0.7670 (mmm) cc_final: 0.7387 (mmm) REVERT: 0F 79 TRP cc_start: 0.9304 (t60) cc_final: 0.8469 (t60) REVERT: 0F 151 LYS cc_start: 0.8208 (OUTLIER) cc_final: 0.7803 (tptp) REVERT: 0F 201 LYS cc_start: 0.8036 (tptt) cc_final: 0.7753 (tptt) REVERT: 0F 203 ASP cc_start: 0.5975 (p0) cc_final: 0.5435 (p0) REVERT: 0F 212 THR cc_start: 0.8455 (m) cc_final: 0.8148 (p) REVERT: 0F 268 MET cc_start: 0.7741 (mtm) cc_final: 0.7408 (mtm) REVERT: 0F 272 GLU cc_start: 0.7750 (tp30) cc_final: 0.7549 (tp30) REVERT: 0F 280 ARG cc_start: 0.7879 (ttt180) cc_final: 0.7567 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7716 (mt-10) REVERT: 0F 287 GLU cc_start: 0.7881 (pt0) cc_final: 0.7404 (pt0) REVERT: 0F 292 VAL cc_start: 0.9107 (t) cc_final: 0.8788 (m) REVERT: 0G 8 LEU cc_start: 0.8316 (tp) cc_final: 0.8110 (mp) REVERT: 0G 10 THR cc_start: 0.8774 (OUTLIER) cc_final: 0.8324 (p) REVERT: 0G 15 TRP cc_start: 0.8993 (m100) cc_final: 0.8655 (m100) REVERT: 0G 28 ILE cc_start: 0.9595 (mt) cc_final: 0.9385 (mt) REVERT: 0G 30 LYS cc_start: 0.9102 (mmtt) cc_final: 0.8842 (mtpp) REVERT: 0G 38 PHE cc_start: 0.7656 (m-10) cc_final: 0.6144 (m-10) REVERT: 0G 55 PHE cc_start: 0.8964 (t80) cc_final: 0.8722 (t80) REVERT: 0G 64 ILE cc_start: 0.8714 (pt) cc_final: 0.8498 (pt) REVERT: 0G 73 LYS cc_start: 0.8589 (mtmt) cc_final: 0.8182 (mmmm) REVERT: 0G 75 HIS cc_start: 0.8588 (OUTLIER) cc_final: 0.7796 (m90) REVERT: 0G 77 GLU cc_start: 0.8187 (tt0) cc_final: 0.7038 (tt0) REVERT: 0G 79 TRP cc_start: 0.9256 (t60) cc_final: 0.8338 (t60) REVERT: 0G 268 MET cc_start: 0.7559 (mtm) cc_final: 0.7182 (mtm) REVERT: 0G 281 ILE cc_start: 0.9144 (mt) cc_final: 0.8924 (mt) REVERT: 0G 285 MET cc_start: 0.8367 (mmm) cc_final: 0.6909 (mmm) REVERT: 0G 292 VAL cc_start: 0.9164 (t) cc_final: 0.8832 (m) REVERT: 0H 10 THR cc_start: 0.8697 (m) cc_final: 0.8299 (p) REVERT: 0H 14 MET cc_start: 0.8642 (tmm) cc_final: 0.8335 (tmm) REVERT: 0H 15 TRP cc_start: 0.9032 (m100) cc_final: 0.8420 (m100) REVERT: 0H 28 ILE cc_start: 0.9599 (mt) cc_final: 0.9364 (mt) REVERT: 0H 30 LYS cc_start: 0.9218 (mmtt) cc_final: 0.8987 (mtpp) REVERT: 0H 35 LEU cc_start: 0.9332 (tt) cc_final: 0.8960 (tp) REVERT: 0H 38 PHE cc_start: 0.7625 (m-10) cc_final: 0.7162 (m-80) REVERT: 0H 61 MET cc_start: 0.7684 (mmm) cc_final: 0.7248 (mmm) REVERT: 0H 73 LYS cc_start: 0.8637 (mtmt) cc_final: 0.8347 (mmmm) REVERT: 0H 79 TRP cc_start: 0.9272 (t60) cc_final: 0.8600 (t60) REVERT: 0H 151 LYS cc_start: 0.8200 (OUTLIER) cc_final: 0.7794 (tptp) REVERT: 0H 201 LYS cc_start: 0.8048 (tptt) cc_final: 0.7769 (tptt) REVERT: 0H 203 ASP cc_start: 0.5837 (p0) cc_final: 0.5281 (p0) REVERT: 0H 212 THR cc_start: 0.8453 (m) cc_final: 0.8143 (p) REVERT: 0H 268 MET cc_start: 0.7746 (mtm) cc_final: 0.7412 (mtm) REVERT: 0H 272 GLU cc_start: 0.7761 (tp30) cc_final: 0.7534 (tp30) REVERT: 0H 280 ARG cc_start: 0.7937 (ttt180) cc_final: 0.7573 (mtp-110) REVERT: 0H 285 MET cc_start: 0.7904 (mmm) cc_final: 0.7585 (mmm) REVERT: 0H 287 GLU cc_start: 0.7808 (pt0) cc_final: 0.7338 (pt0) REVERT: 0H 292 VAL cc_start: 0.9112 (t) cc_final: 0.8795 (m) REVERT: 0I 13 GLU cc_start: 0.7888 (mp0) cc_final: 0.7315 (mp0) REVERT: 0I 27 LYS cc_start: 0.9430 (mttt) cc_final: 0.9125 (mtmm) REVERT: 0I 30 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8605 (mtpp) REVERT: 0I 32 ARG cc_start: 0.8901 (tmm-80) cc_final: 0.8512 (ttp80) REVERT: 0I 62 ARG cc_start: 0.8958 (tpt-90) cc_final: 0.8547 (ttt90) REVERT: 0I 77 GLU cc_start: 0.7989 (tt0) cc_final: 0.7133 (tt0) REVERT: 0I 79 TRP cc_start: 0.9252 (t60) cc_final: 0.8612 (t60) REVERT: 0I 90 LEU cc_start: 0.9034 (mm) cc_final: 0.8822 (mm) REVERT: 0I 161 ASP cc_start: 0.5524 (t0) cc_final: 0.5262 (t0) REVERT: 0I 163 PHE cc_start: 0.6888 (m-80) cc_final: 0.4616 (m-80) REVERT: 0I 212 THR cc_start: 0.8711 (m) cc_final: 0.8446 (m) REVERT: 0I 268 MET cc_start: 0.7677 (mtm) cc_final: 0.7273 (mtm) REVERT: 0I 281 ILE cc_start: 0.9088 (mt) cc_final: 0.8832 (pt) REVERT: 0I 285 MET cc_start: 0.8174 (mmm) cc_final: 0.6148 (mmm) REVERT: 0I 292 VAL cc_start: 0.9061 (t) cc_final: 0.8673 (m) REVERT: 0J 28 ILE cc_start: 0.9515 (mt) cc_final: 0.9315 (mt) REVERT: 0J 32 ARG cc_start: 0.9049 (tmm-80) cc_final: 0.8675 (ttp80) REVERT: 0J 38 PHE cc_start: 0.7694 (m-10) cc_final: 0.6234 (m-10) REVERT: 0J 55 PHE cc_start: 0.8900 (t80) cc_final: 0.8617 (t80) REVERT: 0J 61 MET cc_start: 0.7578 (mmm) cc_final: 0.7041 (mmm) REVERT: 0J 62 ARG cc_start: 0.8577 (ttt180) cc_final: 0.8220 (mtp85) REVERT: 0J 64 ILE cc_start: 0.8770 (pt) cc_final: 0.8486 (pt) REVERT: 0J 66 PHE cc_start: 0.8677 (m-80) cc_final: 0.8444 (m-10) REVERT: 0J 73 LYS cc_start: 0.8805 (OUTLIER) cc_final: 0.8494 (mmmm) REVERT: 0J 77 GLU cc_start: 0.8074 (tt0) cc_final: 0.6704 (tt0) REVERT: 0J 79 TRP cc_start: 0.9227 (t60) cc_final: 0.8073 (t60) REVERT: 0J 137 ASP cc_start: 0.5738 (OUTLIER) cc_final: 0.5106 (p0) REVERT: 0J 161 ASP cc_start: 0.5917 (t0) cc_final: 0.5504 (t0) REVERT: 0J 167 LEU cc_start: 0.6499 (mt) cc_final: 0.5733 (mt) REVERT: 0J 238 ASP cc_start: 0.7157 (OUTLIER) cc_final: 0.6785 (t70) REVERT: 0J 268 MET cc_start: 0.7585 (mtm) cc_final: 0.7247 (mtm) REVERT: 0J 280 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7921 (mtp-110) REVERT: 0J 285 MET cc_start: 0.8283 (mmm) cc_final: 0.7122 (mmm) REVERT: 0J 292 VAL cc_start: 0.9180 (t) cc_final: 0.8941 (m) REVERT: 0K 28 ILE cc_start: 0.9561 (mt) cc_final: 0.9307 (mt) REVERT: 0K 30 LYS cc_start: 0.9184 (mmmm) cc_final: 0.8775 (mtpp) REVERT: 0K 45 GLU cc_start: 0.8484 (OUTLIER) cc_final: 0.8128 (mm-30) REVERT: 0K 63 GLU cc_start: 0.7648 (mp0) cc_final: 0.7382 (mp0) REVERT: 0K 195 GLU cc_start: 0.5284 (pp20) cc_final: 0.4981 (pp20) REVERT: 0K 268 MET cc_start: 0.7738 (mtm) cc_final: 0.7106 (mtm) REVERT: 0K 270 TYR cc_start: 0.8552 (t80) cc_final: 0.8331 (t80) REVERT: 0K 272 GLU cc_start: 0.7682 (tp30) cc_final: 0.7414 (tp30) REVERT: 0K 279 GLN cc_start: 0.7454 (mt0) cc_final: 0.7205 (mt0) REVERT: 0K 287 GLU cc_start: 0.8004 (pt0) cc_final: 0.7457 (pt0) REVERT: 0L 14 MET cc_start: 0.8908 (tmm) cc_final: 0.8443 (tmm) REVERT: 0L 27 LYS cc_start: 0.9461 (mttt) cc_final: 0.8976 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9229 (mmtt) cc_final: 0.8697 (mtpp) REVERT: 0L 34 LYS cc_start: 0.9190 (mptt) cc_final: 0.8986 (mptt) REVERT: 0L 79 TRP cc_start: 0.9244 (t60) cc_final: 0.8571 (t60) REVERT: 0L 161 ASP cc_start: 0.5794 (t0) cc_final: 0.5583 (t0) REVERT: 0L 163 PHE cc_start: 0.6711 (m-80) cc_final: 0.5667 (m-80) REVERT: 0L 195 GLU cc_start: 0.5578 (pp20) cc_final: 0.5315 (pp20) REVERT: 0L 200 LYS cc_start: 0.7599 (mmtm) cc_final: 0.7342 (mmtm) REVERT: 0L 212 THR cc_start: 0.8624 (m) cc_final: 0.8290 (p) REVERT: 0L 268 MET cc_start: 0.7603 (mtm) cc_final: 0.7317 (mtm) REVERT: 0L 285 MET cc_start: 0.8190 (mmm) cc_final: 0.6119 (mmm) REVERT: 0L 292 VAL cc_start: 0.9037 (t) cc_final: 0.8657 (m) REVERT: A 27 THR cc_start: 0.8811 (m) cc_final: 0.8322 (p) REVERT: A 35 LEU cc_start: 0.8910 (mt) cc_final: 0.8581 (mt) REVERT: A 36 LEU cc_start: 0.8409 (mt) cc_final: 0.8139 (mt) REVERT: A 41 LYS cc_start: 0.8683 (mttt) cc_final: 0.8401 (mtmt) REVERT: B 20 LEU cc_start: 0.7347 (OUTLIER) cc_final: 0.6874 (tt) REVERT: B 38 LYS cc_start: 0.8685 (ttmm) cc_final: 0.8192 (tttm) REVERT: B 41 LYS cc_start: 0.9105 (mttt) cc_final: 0.8715 (mttt) REVERT: B 61 ASN cc_start: 0.7379 (m-40) cc_final: 0.7166 (m110) REVERT: C 19 GLN cc_start: 0.7548 (tp40) cc_final: 0.7116 (tp40) REVERT: C 29 PHE cc_start: 0.7779 (m-10) cc_final: 0.7535 (m-10) REVERT: C 43 ILE cc_start: 0.8459 (mm) cc_final: 0.8223 (mm) REVERT: C 48 GLU cc_start: 0.7684 (tt0) cc_final: 0.6961 (tp30) REVERT: C 64 MET cc_start: 0.6282 (mtt) cc_final: 0.5316 (ptp) REVERT: D 41 LYS cc_start: 0.8627 (mttt) cc_final: 0.8396 (mttt) REVERT: D 43 ILE cc_start: 0.8669 (mt) cc_final: 0.8454 (mt) REVERT: D 64 MET cc_start: 0.6743 (mmm) cc_final: 0.6408 (mmm) REVERT: E 37 GLU cc_start: 0.7595 (pm20) cc_final: 0.7065 (pm20) REVERT: E 38 LYS cc_start: 0.8593 (ttmm) cc_final: 0.7903 (tttm) REVERT: E 41 LYS cc_start: 0.9116 (mttt) cc_final: 0.8841 (mttt) REVERT: E 58 GLU cc_start: 0.8804 (tp30) cc_final: 0.8553 (tp30) REVERT: F 17 MET cc_start: 0.8402 (mmp) cc_final: 0.7987 (mmp) REVERT: F 22 GLU cc_start: 0.8240 (mt-10) cc_final: 0.7808 (mm-30) REVERT: F 39 MET cc_start: 0.8206 (mtt) cc_final: 0.7959 (mtm) REVERT: F 40 ASN cc_start: 0.8133 (m-40) cc_final: 0.7831 (m110) REVERT: F 42 ILE cc_start: 0.9194 (mt) cc_final: 0.8957 (mm) REVERT: F 48 GLU cc_start: 0.7772 (tt0) cc_final: 0.6654 (tp30) REVERT: F 51 LYS cc_start: 0.8428 (ttpp) cc_final: 0.7988 (ttpt) REVERT: F 64 MET cc_start: 0.6493 (mtt) cc_final: 0.5526 (ptp) REVERT: G 27 THR cc_start: 0.8874 (m) cc_final: 0.8236 (p) REVERT: G 35 LEU cc_start: 0.8932 (mt) cc_final: 0.7701 (mt) REVERT: G 38 LYS cc_start: 0.8690 (mttt) cc_final: 0.8369 (mttt) REVERT: G 39 MET cc_start: 0.7979 (mmm) cc_final: 0.7251 (mmm) REVERT: G 43 ILE cc_start: 0.8734 (mt) cc_final: 0.8533 (mt) REVERT: G 59 GLU cc_start: 0.6828 (tp30) cc_final: 0.6556 (tp30) REVERT: G 64 MET cc_start: 0.6118 (mmm) cc_final: 0.5737 (mmm) REVERT: H 20 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7855 (tt) REVERT: H 23 ARG cc_start: 0.8034 (tpp-160) cc_final: 0.7046 (mmp-170) REVERT: H 37 GLU cc_start: 0.8174 (mp0) cc_final: 0.7583 (mp0) REVERT: H 39 MET cc_start: 0.8201 (ttp) cc_final: 0.6988 (ttp) REVERT: H 41 LYS cc_start: 0.9086 (mttt) cc_final: 0.8725 (mttt) REVERT: H 47 ASN cc_start: 0.8284 (m-40) cc_final: 0.8083 (t0) REVERT: H 54 ASN cc_start: 0.7440 (m-40) cc_final: 0.7199 (m-40) REVERT: H 64 MET cc_start: 0.5794 (mtm) cc_final: 0.5373 (tpp) REVERT: I 17 MET cc_start: 0.8324 (mmp) cc_final: 0.8035 (mmp) REVERT: I 22 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7780 (mt-10) REVERT: I 31 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7989 (mt-10) REVERT: I 37 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7446 (tm-30) REVERT: I 48 GLU cc_start: 0.7762 (tt0) cc_final: 0.6710 (tp30) REVERT: I 55 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7784 (mt-10) REVERT: I 64 MET cc_start: 0.5958 (mtt) cc_final: 0.5356 (ptp) REVERT: J 27 THR cc_start: 0.8771 (m) cc_final: 0.8315 (p) REVERT: J 35 LEU cc_start: 0.8991 (mt) cc_final: 0.8554 (mt) REVERT: J 48 GLU cc_start: 0.8454 (tt0) cc_final: 0.8252 (tt0) REVERT: K 20 LEU cc_start: 0.7339 (OUTLIER) cc_final: 0.6943 (tt) REVERT: K 32 SER cc_start: 0.7571 (t) cc_final: 0.6969 (t) REVERT: K 38 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8269 (tttm) REVERT: K 39 MET cc_start: 0.8328 (ttp) cc_final: 0.8025 (ttp) REVERT: K 41 LYS cc_start: 0.9087 (mttt) cc_final: 0.8698 (mttt) REVERT: K 61 ASN cc_start: 0.7384 (m-40) cc_final: 0.7163 (m110) REVERT: L 16 MET cc_start: 0.7934 (mmm) cc_final: 0.7689 (mmm) REVERT: L 19 GLN cc_start: 0.7493 (tp40) cc_final: 0.7061 (tp40) REVERT: L 38 LYS cc_start: 0.8698 (tptt) cc_final: 0.8283 (tptt) REVERT: L 42 ILE cc_start: 0.9251 (mt) cc_final: 0.9017 (mt) REVERT: L 43 ILE cc_start: 0.8502 (mm) cc_final: 0.8251 (mm) REVERT: L 48 GLU cc_start: 0.7910 (tt0) cc_final: 0.6871 (tp30) REVERT: L 51 LYS cc_start: 0.8467 (ttpp) cc_final: 0.8214 (ttpp) REVERT: L 64 MET cc_start: 0.6265 (mtt) cc_final: 0.5305 (ptp) REVERT: M 35 LEU cc_start: 0.8842 (mt) cc_final: 0.8623 (mt) REVERT: M 41 LYS cc_start: 0.8623 (mttt) cc_final: 0.8381 (mttt) REVERT: M 64 MET cc_start: 0.6771 (mmm) cc_final: 0.6426 (mmm) REVERT: N 37 GLU cc_start: 0.7280 (mp0) cc_final: 0.6743 (pm20) REVERT: N 38 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.7959 (tttm) REVERT: N 41 LYS cc_start: 0.9112 (mttt) cc_final: 0.8867 (mttt) REVERT: N 58 GLU cc_start: 0.8820 (tp30) cc_final: 0.8546 (tp30) REVERT: O 22 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7806 (mm-30) REVERT: O 37 GLU cc_start: 0.7109 (tm-30) cc_final: 0.6903 (tm-30) REVERT: O 39 MET cc_start: 0.8270 (mtt) cc_final: 0.7966 (mtt) REVERT: O 40 ASN cc_start: 0.8194 (m-40) cc_final: 0.7803 (m110) REVERT: O 48 GLU cc_start: 0.7741 (tt0) cc_final: 0.6630 (tp30) REVERT: O 51 LYS cc_start: 0.8405 (ttpp) cc_final: 0.7969 (ttpt) REVERT: O 64 MET cc_start: 0.6506 (mtt) cc_final: 0.5533 (ptp) REVERT: P 27 THR cc_start: 0.8843 (m) cc_final: 0.8187 (p) REVERT: P 35 LEU cc_start: 0.8922 (mt) cc_final: 0.7717 (mt) REVERT: P 38 LYS cc_start: 0.8896 (mttp) cc_final: 0.8358 (mttp) REVERT: P 39 MET cc_start: 0.8100 (mmm) cc_final: 0.7317 (mmm) REVERT: P 43 ILE cc_start: 0.8671 (mt) cc_final: 0.8446 (mt) REVERT: P 59 GLU cc_start: 0.6877 (tp30) cc_final: 0.6621 (tp30) REVERT: P 64 MET cc_start: 0.6170 (mmm) cc_final: 0.5738 (mmm) REVERT: Q 20 LEU cc_start: 0.8144 (OUTLIER) cc_final: 0.7835 (tt) REVERT: Q 39 MET cc_start: 0.8233 (ttp) cc_final: 0.7035 (ttp) REVERT: Q 41 LYS cc_start: 0.9093 (mttt) cc_final: 0.8689 (mttt) REVERT: Q 54 ASN cc_start: 0.7387 (m-40) cc_final: 0.7124 (m-40) REVERT: Q 61 ASN cc_start: 0.7353 (m-40) cc_final: 0.7149 (m110) REVERT: Q 64 MET cc_start: 0.5855 (mtm) cc_final: 0.5285 (tpp) REVERT: R 17 MET cc_start: 0.8316 (mmp) cc_final: 0.8035 (mmp) REVERT: R 22 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7777 (mt-10) REVERT: R 37 GLU cc_start: 0.7681 (tm-30) cc_final: 0.7459 (tm-30) REVERT: R 48 GLU cc_start: 0.7744 (tt0) cc_final: 0.6690 (tp30) REVERT: R 55 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7796 (mt-10) REVERT: R 64 MET cc_start: 0.6091 (mtt) cc_final: 0.5412 (ptp) REVERT: S 27 THR cc_start: 0.8757 (m) cc_final: 0.8276 (p) REVERT: S 35 LEU cc_start: 0.8808 (mt) cc_final: 0.7609 (mt) REVERT: S 36 LEU cc_start: 0.8558 (mt) cc_final: 0.8327 (mt) REVERT: S 39 MET cc_start: 0.8254 (mmm) cc_final: 0.7503 (mmm) REVERT: S 48 GLU cc_start: 0.8468 (tt0) cc_final: 0.8232 (tt0) REVERT: T 20 LEU cc_start: 0.7607 (OUTLIER) cc_final: 0.6938 (tt) REVERT: T 23 ARG cc_start: 0.8471 (tpp80) cc_final: 0.7446 (mmp-170) REVERT: T 32 SER cc_start: 0.7534 (t) cc_final: 0.6894 (t) REVERT: T 38 LYS cc_start: 0.8646 (ttmm) cc_final: 0.8416 (tttm) REVERT: T 39 MET cc_start: 0.8213 (ttp) cc_final: 0.7047 (ttp) REVERT: T 41 LYS cc_start: 0.9084 (mttt) cc_final: 0.8686 (mttt) REVERT: T 61 ASN cc_start: 0.7437 (m-40) cc_final: 0.7228 (m110) REVERT: T 64 MET cc_start: 0.4798 (mtm) cc_final: 0.4541 (tpp) REVERT: U 16 MET cc_start: 0.8033 (mmm) cc_final: 0.7822 (mmm) REVERT: U 17 MET cc_start: 0.8295 (mmp) cc_final: 0.8006 (mmp) REVERT: U 19 GLN cc_start: 0.7516 (tp40) cc_final: 0.7025 (tp40) REVERT: U 24 TYR cc_start: 0.8411 (p90) cc_final: 0.8067 (p90) REVERT: U 38 LYS cc_start: 0.8654 (tptt) cc_final: 0.8190 (tptt) REVERT: U 42 ILE cc_start: 0.9094 (mt) cc_final: 0.8806 (mt) REVERT: U 43 ILE cc_start: 0.8569 (mm) cc_final: 0.8264 (mm) REVERT: V 41 LYS cc_start: 0.8606 (mttt) cc_final: 0.8390 (mtmm) REVERT: V 64 MET cc_start: 0.6749 (mmm) cc_final: 0.6441 (mmm) REVERT: W 32 SER cc_start: 0.7519 (t) cc_final: 0.7158 (p) REVERT: W 38 LYS cc_start: 0.8466 (ttmm) cc_final: 0.8223 (tttm) REVERT: W 39 MET cc_start: 0.8551 (ttp) cc_final: 0.8250 (ttp) REVERT: W 41 LYS cc_start: 0.9091 (mttt) cc_final: 0.8806 (mttt) REVERT: W 48 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7806 (mp0) REVERT: W 58 GLU cc_start: 0.8823 (tp30) cc_final: 0.8562 (tp30) REVERT: W 64 MET cc_start: 0.5779 (mtm) cc_final: 0.5569 (tpp) REVERT: X 21 TYR cc_start: 0.8547 (t80) cc_final: 0.8200 (t80) REVERT: X 22 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7750 (mm-30) REVERT: X 40 ASN cc_start: 0.7992 (m-40) cc_final: 0.7646 (m110) REVERT: X 42 ILE cc_start: 0.9108 (mt) cc_final: 0.8892 (mt) REVERT: X 43 ILE cc_start: 0.8654 (mm) cc_final: 0.8414 (mm) REVERT: X 48 GLU cc_start: 0.7693 (tt0) cc_final: 0.6823 (tp30) REVERT: X 51 LYS cc_start: 0.8499 (ttpp) cc_final: 0.7826 (ttmt) REVERT: X 55 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7762 (mt-10) REVERT: X 60 TRP cc_start: 0.4549 (m-10) cc_final: 0.3026 (m-10) REVERT: Y 27 THR cc_start: 0.8881 (m) cc_final: 0.8255 (p) REVERT: Y 35 LEU cc_start: 0.8904 (mt) cc_final: 0.7488 (mt) REVERT: Y 39 MET cc_start: 0.7969 (mmm) cc_final: 0.6883 (mmm) REVERT: Y 59 GLU cc_start: 0.6808 (tp30) cc_final: 0.6586 (tp30) REVERT: Y 64 MET cc_start: 0.6105 (mmm) cc_final: 0.5804 (mmm) REVERT: Z 16 MET cc_start: 0.7227 (mmp) cc_final: 0.6882 (mmp) REVERT: Z 32 SER cc_start: 0.7800 (t) cc_final: 0.7356 (p) REVERT: Z 37 GLU cc_start: 0.8221 (mp0) cc_final: 0.7915 (mp0) REVERT: Z 38 LYS cc_start: 0.8607 (ttmm) cc_final: 0.8309 (tttm) REVERT: Z 39 MET cc_start: 0.8197 (ttp) cc_final: 0.6849 (ttp) REVERT: Z 41 LYS cc_start: 0.9088 (mttt) cc_final: 0.8740 (mttt) REVERT: Z 54 ASN cc_start: 0.7397 (m-40) cc_final: 0.7125 (m-40) REVERT: Z 61 ASN cc_start: 0.7452 (m-40) cc_final: 0.7214 (m110) REVERT: Z 64 MET cc_start: 0.5853 (mtm) cc_final: 0.5364 (tpp) REVERT: a 22 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7786 (mt-10) REVERT: a 37 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7275 (tm-30) REVERT: a 48 GLU cc_start: 0.7783 (tt0) cc_final: 0.6265 (tp30) REVERT: a 51 LYS cc_start: 0.8496 (ttpp) cc_final: 0.7760 (ttpp) REVERT: a 55 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7819 (mt-10) REVERT: a 60 TRP cc_start: 0.5086 (m-10) cc_final: 0.4339 (m-10) REVERT: a 65 GLU cc_start: 0.8222 (mm-30) cc_final: 0.7899 (mp0) REVERT: b 27 THR cc_start: 0.8813 (m) cc_final: 0.8352 (p) REVERT: b 35 LEU cc_start: 0.8915 (mt) cc_final: 0.8585 (mt) REVERT: b 36 LEU cc_start: 0.8379 (mt) cc_final: 0.8095 (mt) REVERT: b 41 LYS cc_start: 0.8674 (mttt) cc_final: 0.8378 (mttt) REVERT: b 48 GLU cc_start: 0.8456 (tt0) cc_final: 0.8251 (tt0) REVERT: c 20 LEU cc_start: 0.7348 (OUTLIER) cc_final: 0.7116 (tt) REVERT: c 38 LYS cc_start: 0.8655 (tttm) cc_final: 0.8348 (tttm) REVERT: c 41 LYS cc_start: 0.9084 (mttt) cc_final: 0.8707 (mttt) REVERT: c 61 ASN cc_start: 0.7278 (m-40) cc_final: 0.7054 (m110) REVERT: d 19 GLN cc_start: 0.7466 (tp40) cc_final: 0.7055 (tp40) REVERT: d 29 PHE cc_start: 0.7723 (m-10) cc_final: 0.7459 (m-10) REVERT: d 38 LYS cc_start: 0.8712 (tptt) cc_final: 0.8314 (tptt) REVERT: d 40 ASN cc_start: 0.8138 (m-40) cc_final: 0.7919 (m-40) REVERT: d 43 ILE cc_start: 0.8486 (mm) cc_final: 0.8237 (mm) REVERT: d 48 GLU cc_start: 0.7908 (tt0) cc_final: 0.6570 (tm-30) REVERT: d 51 LYS cc_start: 0.8453 (ttpp) cc_final: 0.8146 (ttpp) REVERT: d 64 MET cc_start: 0.6326 (mtt) cc_final: 0.5327 (ptp) REVERT: e 41 LYS cc_start: 0.8608 (mttt) cc_final: 0.8364 (mttt) REVERT: f 32 SER cc_start: 0.7452 (t) cc_final: 0.6903 (p) REVERT: f 38 LYS cc_start: 0.8594 (ttmm) cc_final: 0.8227 (tttm) REVERT: f 41 LYS cc_start: 0.9111 (mttt) cc_final: 0.8855 (mttt) REVERT: f 58 GLU cc_start: 0.8826 (tp30) cc_final: 0.8557 (tp30) REVERT: f 64 MET cc_start: 0.5632 (mtm) cc_final: 0.5429 (tpp) REVERT: g 17 MET cc_start: 0.8234 (mmp) cc_final: 0.7973 (mmp) REVERT: g 21 TYR cc_start: 0.8599 (t80) cc_final: 0.8330 (t80) REVERT: g 38 LYS cc_start: 0.8757 (tptt) cc_final: 0.8532 (tptt) REVERT: g 42 ILE cc_start: 0.9086 (mt) cc_final: 0.8877 (mt) REVERT: g 45 TYR cc_start: 0.8547 (t80) cc_final: 0.7851 (t80) REVERT: g 48 GLU cc_start: 0.7626 (tt0) cc_final: 0.6520 (tp30) REVERT: g 51 LYS cc_start: 0.8656 (ttpp) cc_final: 0.7735 (ttpp) REVERT: g 55 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7773 (mt-10) REVERT: h 27 THR cc_start: 0.8884 (m) cc_final: 0.8256 (p) REVERT: h 35 LEU cc_start: 0.8907 (mt) cc_final: 0.7410 (mt) REVERT: h 38 LYS cc_start: 0.8699 (mttt) cc_final: 0.8391 (mttt) REVERT: h 39 MET cc_start: 0.8058 (mmm) cc_final: 0.6931 (mmm) REVERT: h 59 GLU cc_start: 0.6879 (tp30) cc_final: 0.6657 (tp30) REVERT: h 64 MET cc_start: 0.6132 (mmm) cc_final: 0.5762 (mmm) REVERT: i 16 MET cc_start: 0.7222 (mmp) cc_final: 0.6869 (mmp) REVERT: i 39 MET cc_start: 0.8233 (ttp) cc_final: 0.6636 (ttp) REVERT: i 41 LYS cc_start: 0.9094 (mttt) cc_final: 0.8748 (mttt) REVERT: i 47 ASN cc_start: 0.8305 (m-40) cc_final: 0.8063 (t0) REVERT: i 54 ASN cc_start: 0.7383 (m-40) cc_final: 0.7116 (m-40) REVERT: i 61 ASN cc_start: 0.7398 (m-40) cc_final: 0.7171 (m110) REVERT: i 64 MET cc_start: 0.5875 (mtm) cc_final: 0.5313 (tpp) REVERT: j 22 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7656 (mt-10) REVERT: j 48 GLU cc_start: 0.7745 (tt0) cc_final: 0.6314 (tp30) REVERT: j 51 LYS cc_start: 0.8633 (ttpp) cc_final: 0.7877 (ttpp) REVERT: j 55 GLU cc_start: 0.8370 (mt-10) cc_final: 0.7836 (mt-10) REVERT: j 60 TRP cc_start: 0.4902 (m-10) cc_final: 0.4619 (m-10) REVERT: j 61 ASN cc_start: 0.7718 (m-40) cc_final: 0.7430 (m110) REVERT: j 64 MET cc_start: 0.5986 (mtt) cc_final: 0.5195 (ptp) REVERT: j 65 GLU cc_start: 0.7925 (mp0) cc_final: 0.7444 (mp0) outliers start: 355 outliers final: 232 residues processed: 3655 average time/residue: 0.7368 time to fit residues: 4415.8265 Evaluate side-chains 3719 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 3464 time to evaluate : 6.624 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 111 ASP Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 194 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 37 GLN Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 37 GLN Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 197 GLU Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 153 ASN Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 194 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 197 GLU Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 111 ASP Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 194 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 248 GLU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 37 GLN Chi-restraints excluded: chain 0h residue 148 ILE Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 111 ASP Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 194 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 37 GLN Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 37 GLN Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 197 GLU Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 92 GLU Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 151 LYS Chi-restraints excluded: chain 0A residue 200 LYS Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 35 LEU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 90 LEU Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 239 LYS Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 151 LYS Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 203 ASP Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 151 LYS Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 75 HIS Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 151 LYS Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 203 ASP Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 47 TYR Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 76 LEU Chi-restraints excluded: chain 0F residue 90 LEU Chi-restraints excluded: chain 0F residue 125 LYS Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 151 LYS Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 12 ILE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 75 HIS Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 151 LYS Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 90 LEU Chi-restraints excluded: chain 0H residue 125 LYS Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 151 LYS Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 75 HIS Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 151 LYS Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 12 ILE Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 90 LEU Chi-restraints excluded: chain 0J residue 92 GLU Chi-restraints excluded: chain 0J residue 126 GLN Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 277 ILE Chi-restraints excluded: chain 0K residue 12 ILE Chi-restraints excluded: chain 0K residue 37 ASP Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 134 SER Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 75 HIS Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 151 LYS Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 44 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 44 HIS Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 57 ILE Chi-restraints excluded: chain H residue 20 LEU Chi-restraints excluded: chain H residue 63 VAL Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 38 LYS Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain J residue 44 HIS Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 57 ILE Chi-restraints excluded: chain K residue 20 LEU Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 18 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 57 ILE Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 44 HIS Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 57 ILE Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 40 ASN Chi-restraints excluded: chain Q residue 63 VAL Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 38 LYS Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 44 HIS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 57 ILE Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain W residue 48 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain Y residue 44 HIS Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 57 ILE Chi-restraints excluded: chain Z residue 63 VAL Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain b residue 44 HIS Chi-restraints excluded: chain b residue 57 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 52 VAL Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 44 HIS Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 57 ILE Chi-restraints excluded: chain f residue 63 VAL Chi-restraints excluded: chain h residue 44 HIS Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain i residue 63 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 24 TYR Chi-restraints excluded: chain j residue 38 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 776 optimal weight: 0.8980 chunk 590 optimal weight: 6.9990 chunk 407 optimal weight: 0.6980 chunk 87 optimal weight: 5.9990 chunk 375 optimal weight: 0.9980 chunk 527 optimal weight: 0.7980 chunk 788 optimal weight: 1.9990 chunk 835 optimal weight: 0.8980 chunk 412 optimal weight: 0.6980 chunk 747 optimal weight: 3.9990 chunk 225 optimal weight: 0.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 32 GLN ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN ** 0c 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 32 GLN ** 0k 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 75 HIS ** 0A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 279 GLN ** 0C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 279 GLN ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 196 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 261 GLN 0F 279 GLN 0F 286 GLN ** 0G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 279 GLN 0H 286 GLN ** 0I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 279 GLN ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7143 moved from start: 0.4105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 73080 Z= 0.218 Angle : 0.668 12.750 98748 Z= 0.350 Chirality : 0.042 0.271 10800 Planarity : 0.004 0.056 12804 Dihedral : 5.404 42.302 9528 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.00 % Favored : 93.88 % Rotamer: Outliers : 4.40 % Allowed : 18.77 % Favored : 76.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.14 % 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: -1.03 (0.09), residues: 8664 helix: 0.67 (0.08), residues: 3804 sheet: -1.61 (0.11), residues: 1776 loop : -1.71 (0.11), residues: 3084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP J 60 HIS 0.018 0.002 HIS0E 75 PHE 0.029 0.002 PHE0K 38 TYR 0.032 0.002 TYR0K 86 ARG 0.008 0.001 ARG0E 9 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3840 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 3495 time to evaluate : 6.373 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: 0a 13 ASN cc_start: 0.7876 (m-40) cc_final: 0.6255 (m-40) REVERT: 0a 14 GLU cc_start: 0.8173 (mm-30) cc_final: 0.7868 (mm-30) REVERT: 0a 18 GLN cc_start: 0.8359 (tt0) cc_final: 0.8102 (tt0) REVERT: 0a 29 ASN cc_start: 0.8268 (m-40) cc_final: 0.7964 (m-40) REVERT: 0a 38 LEU cc_start: 0.8200 (mt) cc_final: 0.7834 (mt) REVERT: 0a 54 GLU cc_start: 0.7152 (tt0) cc_final: 0.6821 (tt0) REVERT: 0a 56 SER cc_start: 0.7622 (m) cc_final: 0.7406 (p) REVERT: 0a 60 PHE cc_start: 0.7967 (m-10) cc_final: 0.7643 (m-10) REVERT: 0a 62 TYR cc_start: 0.6685 (p90) cc_final: 0.6254 (p90) REVERT: 0a 68 ASP cc_start: 0.7893 (t0) cc_final: 0.7353 (t0) REVERT: 0a 100 TYR cc_start: 0.8019 (t80) cc_final: 0.7453 (t80) REVERT: 0a 135 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7536 (tm-30) REVERT: 0a 141 LEU cc_start: 0.8711 (mt) cc_final: 0.8447 (mt) REVERT: 0a 143 GLU cc_start: 0.7862 (tp30) cc_final: 0.7202 (tp30) REVERT: 0a 152 GLN cc_start: 0.8497 (mt0) cc_final: 0.8144 (tt0) REVERT: 0a 172 LYS cc_start: 0.8614 (mmtt) cc_final: 0.8365 (mmmm) REVERT: 0a 177 GLN cc_start: 0.8569 (mt0) cc_final: 0.8254 (mt0) REVERT: 0a 201 THR cc_start: 0.9021 (m) cc_final: 0.8689 (p) REVERT: 0a 213 GLN cc_start: 0.8720 (tp40) cc_final: 0.8180 (tp40) REVERT: 0a 219 ASN cc_start: 0.8164 (m-40) cc_final: 0.7858 (t0) REVERT: 0a 220 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8160 (mt-10) REVERT: 0a 222 MET cc_start: 0.7841 (mmp) cc_final: 0.7385 (mmp) REVERT: 0a 249 GLN cc_start: 0.7987 (tt0) cc_final: 0.7726 (tt0) REVERT: 0a 257 PHE cc_start: 0.7628 (m-10) cc_final: 0.7262 (m-10) REVERT: 0b 10 ARG cc_start: 0.7999 (mtt180) cc_final: 0.7750 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7561 (tp) cc_final: 0.6416 (tp) REVERT: 0b 16 GLN cc_start: 0.8441 (mm110) cc_final: 0.7721 (mm110) REVERT: 0b 18 GLN cc_start: 0.8535 (tt0) cc_final: 0.7849 (tt0) REVERT: 0b 22 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.8025 (mtm-85) REVERT: 0b 29 ASN cc_start: 0.8172 (m-40) cc_final: 0.7860 (m-40) REVERT: 0b 38 LEU cc_start: 0.7985 (mt) cc_final: 0.7687 (mt) REVERT: 0b 40 GLU cc_start: 0.6419 (tp30) cc_final: 0.6046 (tp30) REVERT: 0b 43 ASN cc_start: 0.7685 (m-40) cc_final: 0.7462 (m-40) REVERT: 0b 87 TYR cc_start: 0.6707 (m-10) cc_final: 0.6451 (m-10) REVERT: 0b 100 TYR cc_start: 0.7936 (t80) cc_final: 0.7395 (t80) REVERT: 0b 136 LEU cc_start: 0.9175 (tp) cc_final: 0.8743 (tp) REVERT: 0b 140 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7780 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7954 (tp30) cc_final: 0.7097 (tp30) REVERT: 0b 146 GLU cc_start: 0.8547 (mm-30) cc_final: 0.7990 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8549 (m-40) cc_final: 0.8161 (m110) REVERT: 0b 172 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8394 (mmmm) REVERT: 0b 173 GLN cc_start: 0.8409 (mm-40) cc_final: 0.8179 (mm110) REVERT: 0b 196 ILE cc_start: 0.9124 (mt) cc_final: 0.8909 (mt) REVERT: 0b 201 THR cc_start: 0.9015 (m) cc_final: 0.8718 (p) REVERT: 0b 209 LYS cc_start: 0.8620 (mmtt) cc_final: 0.8071 (mmtt) REVERT: 0b 219 ASN cc_start: 0.8038 (m-40) cc_final: 0.7742 (t0) REVERT: 0b 249 GLN cc_start: 0.7964 (tt0) cc_final: 0.7736 (tt0) REVERT: 0b 257 PHE cc_start: 0.7707 (m-10) cc_final: 0.7457 (m-80) REVERT: 0c 12 ILE cc_start: 0.7434 (tp) cc_final: 0.6808 (tp) REVERT: 0c 14 GLU cc_start: 0.8281 (mm-30) cc_final: 0.7824 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8417 (mm-40) cc_final: 0.7763 (mm-40) REVERT: 0c 23 TRP cc_start: 0.7924 (m100) cc_final: 0.7621 (m100) REVERT: 0c 29 ASN cc_start: 0.7994 (m-40) cc_final: 0.7702 (m110) REVERT: 0c 30 TYR cc_start: 0.7938 (t80) cc_final: 0.7663 (t80) REVERT: 0c 38 LEU cc_start: 0.8036 (mt) cc_final: 0.7683 (mt) REVERT: 0c 40 GLU cc_start: 0.6533 (tp30) cc_final: 0.5914 (tp30) REVERT: 0c 43 ASN cc_start: 0.7719 (m-40) cc_final: 0.7455 (m-40) REVERT: 0c 52 PHE cc_start: 0.7931 (t80) cc_final: 0.7496 (t80) REVERT: 0c 54 GLU cc_start: 0.7237 (tt0) cc_final: 0.6973 (tt0) REVERT: 0c 58 HIS cc_start: 0.7658 (m-70) cc_final: 0.7314 (m90) REVERT: 0c 60 PHE cc_start: 0.7998 (m-10) cc_final: 0.7641 (m-10) REVERT: 0c 66 TYR cc_start: 0.6808 (t80) cc_final: 0.6461 (t80) REVERT: 0c 68 ASP cc_start: 0.7746 (t0) cc_final: 0.6477 (t0) REVERT: 0c 100 TYR cc_start: 0.8132 (t80) cc_final: 0.7567 (t80) REVERT: 0c 144 LEU cc_start: 0.8858 (mt) cc_final: 0.8400 (mt) REVERT: 0c 145 LYS cc_start: 0.8578 (tmtt) cc_final: 0.8185 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7738 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8866 (mt) cc_final: 0.8414 (mt) REVERT: 0c 149 SER cc_start: 0.8857 (m) cc_final: 0.8204 (p) REVERT: 0c 152 GLN cc_start: 0.8549 (mt0) cc_final: 0.7947 (mt0) REVERT: 0c 169 LEU cc_start: 0.8434 (tp) cc_final: 0.8231 (tp) REVERT: 0c 177 GLN cc_start: 0.8464 (mt0) cc_final: 0.7690 (mm110) REVERT: 0c 194 ASP cc_start: 0.7950 (m-30) cc_final: 0.7709 (m-30) REVERT: 0c 205 TYR cc_start: 0.7627 (t80) cc_final: 0.7164 (t80) REVERT: 0c 211 ASN cc_start: 0.8786 (t0) cc_final: 0.8429 (t0) REVERT: 0c 219 ASN cc_start: 0.8011 (m-40) cc_final: 0.7566 (t0) REVERT: 0c 249 GLN cc_start: 0.8019 (tt0) cc_final: 0.7473 (tt0) REVERT: 0c 257 PHE cc_start: 0.7411 (m-10) cc_final: 0.7151 (m-80) REVERT: 0d 13 ASN cc_start: 0.7800 (m-40) cc_final: 0.6017 (m-40) REVERT: 0d 14 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7845 (mm-30) REVERT: 0d 18 GLN cc_start: 0.8371 (tt0) cc_final: 0.8104 (tt0) REVERT: 0d 28 LEU cc_start: 0.7911 (tp) cc_final: 0.7628 (tt) REVERT: 0d 29 ASN cc_start: 0.8272 (m-40) cc_final: 0.7964 (m-40) REVERT: 0d 31 LEU cc_start: 0.8578 (mt) cc_final: 0.8374 (mt) REVERT: 0d 38 LEU cc_start: 0.8196 (mt) cc_final: 0.7834 (mt) REVERT: 0d 54 GLU cc_start: 0.7157 (tt0) cc_final: 0.6823 (tt0) REVERT: 0d 56 SER cc_start: 0.7615 (m) cc_final: 0.7401 (p) REVERT: 0d 60 PHE cc_start: 0.7974 (m-10) cc_final: 0.7646 (m-10) REVERT: 0d 62 TYR cc_start: 0.6689 (p90) cc_final: 0.6264 (p90) REVERT: 0d 66 TYR cc_start: 0.6879 (t80) cc_final: 0.6496 (t80) REVERT: 0d 68 ASP cc_start: 0.7904 (t0) cc_final: 0.6523 (t0) REVERT: 0d 100 TYR cc_start: 0.8014 (t80) cc_final: 0.7417 (t80) REVERT: 0d 104 PHE cc_start: 0.5118 (m-10) cc_final: 0.4159 (m-10) REVERT: 0d 135 GLU cc_start: 0.8102 (tm-30) cc_final: 0.7734 (tm-30) REVERT: 0d 141 LEU cc_start: 0.8718 (mt) cc_final: 0.8446 (mt) REVERT: 0d 143 GLU cc_start: 0.7858 (tp30) cc_final: 0.7198 (tp30) REVERT: 0d 144 LEU cc_start: 0.8854 (mt) cc_final: 0.8600 (tt) REVERT: 0d 152 GLN cc_start: 0.8523 (mt0) cc_final: 0.8034 (tt0) REVERT: 0d 162 ARG cc_start: 0.8071 (mtt-85) cc_final: 0.7777 (mtt-85) REVERT: 0d 172 LYS cc_start: 0.8634 (mmtt) cc_final: 0.8369 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8573 (mt0) cc_final: 0.8261 (mt0) REVERT: 0d 201 THR cc_start: 0.9022 (m) cc_final: 0.8680 (p) REVERT: 0d 213 GLN cc_start: 0.8708 (tp40) cc_final: 0.8198 (tp40) REVERT: 0d 219 ASN cc_start: 0.8153 (m-40) cc_final: 0.7850 (t0) REVERT: 0d 220 GLU cc_start: 0.8376 (mt-10) cc_final: 0.8139 (mt-10) REVERT: 0d 222 MET cc_start: 0.7823 (mmp) cc_final: 0.7385 (mmp) REVERT: 0d 249 GLN cc_start: 0.7862 (tt0) cc_final: 0.7630 (tt0) REVERT: 0d 257 PHE cc_start: 0.7615 (m-10) cc_final: 0.7242 (m-10) REVERT: 0e 10 ARG cc_start: 0.8082 (mtt180) cc_final: 0.7777 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8156 (mm) cc_final: 0.6706 (mm) REVERT: 0e 16 GLN cc_start: 0.8384 (mm110) cc_final: 0.7559 (mm110) REVERT: 0e 18 GLN cc_start: 0.8522 (tt0) cc_final: 0.7827 (tt0) REVERT: 0e 38 LEU cc_start: 0.8141 (mt) cc_final: 0.7807 (mt) REVERT: 0e 43 ASN cc_start: 0.7777 (m-40) cc_final: 0.7548 (m-40) REVERT: 0e 58 HIS cc_start: 0.8017 (m-70) cc_final: 0.7811 (m170) REVERT: 0e 66 TYR cc_start: 0.6912 (t80) cc_final: 0.6308 (t80) REVERT: 0e 68 ASP cc_start: 0.7953 (t0) cc_final: 0.7056 (t0) REVERT: 0e 87 TYR cc_start: 0.6444 (m-10) cc_final: 0.6132 (m-10) REVERT: 0e 100 TYR cc_start: 0.7874 (t80) cc_final: 0.7326 (t80) REVERT: 0e 143 GLU cc_start: 0.7956 (tp30) cc_final: 0.7130 (tp30) REVERT: 0e 146 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8036 (mm-30) REVERT: 0e 153 ASN cc_start: 0.8499 (m-40) cc_final: 0.8275 (t0) REVERT: 0e 172 LYS cc_start: 0.8541 (mmtt) cc_final: 0.8259 (mmtt) REVERT: 0e 175 TYR cc_start: 0.8369 (t80) cc_final: 0.7980 (t80) REVERT: 0e 186 PHE cc_start: 0.9196 (t80) cc_final: 0.8977 (t80) REVERT: 0e 201 THR cc_start: 0.9034 (m) cc_final: 0.8719 (p) REVERT: 0e 209 LYS cc_start: 0.8614 (mmtt) cc_final: 0.8048 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8847 (t160) cc_final: 0.8611 (t0) REVERT: 0e 219 ASN cc_start: 0.8005 (m-40) cc_final: 0.7742 (t0) REVERT: 0e 249 GLN cc_start: 0.7917 (tt0) cc_final: 0.7685 (tt0) REVERT: 0e 250 ILE cc_start: 0.7696 (mt) cc_final: 0.7389 (tp) REVERT: 0e 257 PHE cc_start: 0.7755 (m-10) cc_final: 0.7519 (m-80) REVERT: 0f 12 ILE cc_start: 0.7473 (tp) cc_final: 0.6827 (tp) REVERT: 0f 14 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7818 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8376 (mm110) cc_final: 0.7740 (mm110) REVERT: 0f 23 TRP cc_start: 0.7867 (m100) cc_final: 0.7469 (m100) REVERT: 0f 29 ASN cc_start: 0.7948 (m-40) cc_final: 0.7508 (m110) REVERT: 0f 30 TYR cc_start: 0.7950 (t80) cc_final: 0.7641 (t80) REVERT: 0f 38 LEU cc_start: 0.8090 (mt) cc_final: 0.7740 (mt) REVERT: 0f 40 GLU cc_start: 0.6509 (tp30) cc_final: 0.5904 (tp30) REVERT: 0f 52 PHE cc_start: 0.8045 (t80) cc_final: 0.7641 (t80) REVERT: 0f 54 GLU cc_start: 0.7209 (tt0) cc_final: 0.6922 (tt0) REVERT: 0f 58 HIS cc_start: 0.7608 (m-70) cc_final: 0.7265 (m90) REVERT: 0f 60 PHE cc_start: 0.8004 (m-10) cc_final: 0.7646 (m-10) REVERT: 0f 66 TYR cc_start: 0.6821 (t80) cc_final: 0.6457 (t80) REVERT: 0f 68 ASP cc_start: 0.7749 (t0) cc_final: 0.6476 (t0) REVERT: 0f 100 TYR cc_start: 0.8094 (t80) cc_final: 0.7530 (t80) REVERT: 0f 144 LEU cc_start: 0.8854 (mt) cc_final: 0.8603 (mt) REVERT: 0f 145 LYS cc_start: 0.8753 (tmtt) cc_final: 0.8228 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8603 (mm-30) cc_final: 0.7776 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8876 (mt) cc_final: 0.8416 (mt) REVERT: 0f 149 SER cc_start: 0.8872 (m) cc_final: 0.8243 (p) REVERT: 0f 152 GLN cc_start: 0.8522 (mt0) cc_final: 0.7923 (mt0) REVERT: 0f 169 LEU cc_start: 0.8396 (tp) cc_final: 0.8124 (tp) REVERT: 0f 173 GLN cc_start: 0.8440 (mm-40) cc_final: 0.8151 (mm110) REVERT: 0f 177 GLN cc_start: 0.8463 (mt0) cc_final: 0.7612 (mm110) REVERT: 0f 194 ASP cc_start: 0.7947 (m-30) cc_final: 0.7699 (m-30) REVERT: 0f 205 TYR cc_start: 0.7642 (t80) cc_final: 0.7118 (t80) REVERT: 0f 211 ASN cc_start: 0.8761 (t0) cc_final: 0.8407 (t0) REVERT: 0f 214 LYS cc_start: 0.9047 (tttt) cc_final: 0.8784 (tttp) REVERT: 0f 219 ASN cc_start: 0.8007 (m-40) cc_final: 0.7555 (t0) REVERT: 0f 228 LYS cc_start: 0.8409 (mttp) cc_final: 0.7943 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8038 (tt0) cc_final: 0.7487 (tt0) REVERT: 0f 257 PHE cc_start: 0.7407 (m-10) cc_final: 0.7141 (m-80) REVERT: 0g 13 ASN cc_start: 0.7864 (m-40) cc_final: 0.6219 (m-40) REVERT: 0g 18 GLN cc_start: 0.8312 (tt0) cc_final: 0.8039 (tt0) REVERT: 0g 29 ASN cc_start: 0.8274 (m-40) cc_final: 0.7968 (m-40) REVERT: 0g 38 LEU cc_start: 0.8183 (mt) cc_final: 0.7826 (mt) REVERT: 0g 54 GLU cc_start: 0.7170 (tt0) cc_final: 0.6847 (tt0) REVERT: 0g 56 SER cc_start: 0.7620 (m) cc_final: 0.7394 (p) REVERT: 0g 60 PHE cc_start: 0.7971 (m-10) cc_final: 0.7650 (m-10) REVERT: 0g 62 TYR cc_start: 0.6687 (p90) cc_final: 0.6262 (p90) REVERT: 0g 66 TYR cc_start: 0.6880 (t80) cc_final: 0.6498 (t80) REVERT: 0g 68 ASP cc_start: 0.7904 (t0) cc_final: 0.6526 (t0) REVERT: 0g 100 TYR cc_start: 0.8015 (t80) cc_final: 0.7419 (t80) REVERT: 0g 104 PHE cc_start: 0.5140 (m-10) cc_final: 0.4154 (m-10) REVERT: 0g 135 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7517 (tm-30) REVERT: 0g 141 LEU cc_start: 0.8714 (mt) cc_final: 0.8446 (mt) REVERT: 0g 143 GLU cc_start: 0.7891 (tp30) cc_final: 0.7251 (tp30) REVERT: 0g 153 ASN cc_start: 0.8371 (m-40) cc_final: 0.8170 (p0) REVERT: 0g 172 LYS cc_start: 0.8606 (mmtt) cc_final: 0.8359 (mmmm) REVERT: 0g 177 GLN cc_start: 0.8581 (mt0) cc_final: 0.8277 (mt0) REVERT: 0g 201 THR cc_start: 0.9021 (m) cc_final: 0.8683 (p) REVERT: 0g 213 GLN cc_start: 0.8735 (tp40) cc_final: 0.8177 (tp40) REVERT: 0g 219 ASN cc_start: 0.8154 (m-40) cc_final: 0.7849 (t0) REVERT: 0g 220 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8176 (mt-10) REVERT: 0g 222 MET cc_start: 0.7824 (mmp) cc_final: 0.7412 (mmp) REVERT: 0g 249 GLN cc_start: 0.7981 (tt0) cc_final: 0.7743 (tt0) REVERT: 0g 257 PHE cc_start: 0.7503 (m-10) cc_final: 0.7134 (m-10) REVERT: 0h 10 ARG cc_start: 0.7656 (mtt180) cc_final: 0.7044 (mtt180) REVERT: 0h 12 ILE cc_start: 0.7720 (tp) cc_final: 0.6569 (tp) REVERT: 0h 14 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8133 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8345 (mm110) cc_final: 0.7665 (mm110) REVERT: 0h 29 ASN cc_start: 0.8167 (m-40) cc_final: 0.7856 (m-40) REVERT: 0h 38 LEU cc_start: 0.7988 (mt) cc_final: 0.7683 (mt) REVERT: 0h 43 ASN cc_start: 0.7686 (m-40) cc_final: 0.7457 (m-40) REVERT: 0h 87 TYR cc_start: 0.6696 (m-10) cc_final: 0.6436 (m-10) REVERT: 0h 100 TYR cc_start: 0.7935 (t80) cc_final: 0.7399 (t80) REVERT: 0h 136 LEU cc_start: 0.9172 (tp) cc_final: 0.8747 (tp) REVERT: 0h 140 GLU cc_start: 0.8253 (mm-30) cc_final: 0.7781 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7984 (tp30) cc_final: 0.7088 (tp30) REVERT: 0h 146 GLU cc_start: 0.8553 (mm-30) cc_final: 0.7968 (mm-30) REVERT: 0h 153 ASN cc_start: 0.8541 (m-40) cc_final: 0.8168 (m110) REVERT: 0h 169 LEU cc_start: 0.8411 (tp) cc_final: 0.8208 (tp) REVERT: 0h 172 LYS cc_start: 0.8581 (mmtt) cc_final: 0.8355 (mmmm) REVERT: 0h 173 GLN cc_start: 0.8404 (mm-40) cc_final: 0.8188 (mm110) REVERT: 0h 196 ILE cc_start: 0.9125 (mt) cc_final: 0.8909 (mt) REVERT: 0h 201 THR cc_start: 0.9011 (m) cc_final: 0.8705 (p) REVERT: 0h 209 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8076 (mmtt) REVERT: 0h 219 ASN cc_start: 0.8043 (m-40) cc_final: 0.7745 (t0) REVERT: 0h 249 GLN cc_start: 0.7966 (tt0) cc_final: 0.7741 (tt0) REVERT: 0h 257 PHE cc_start: 0.7701 (m-10) cc_final: 0.7431 (m-80) REVERT: 0i 12 ILE cc_start: 0.7533 (tp) cc_final: 0.6920 (tp) REVERT: 0i 14 GLU cc_start: 0.8350 (mm-30) cc_final: 0.8041 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8400 (mm110) cc_final: 0.7771 (mm110) REVERT: 0i 23 TRP cc_start: 0.7949 (m100) cc_final: 0.7583 (m100) REVERT: 0i 29 ASN cc_start: 0.8007 (m-40) cc_final: 0.7720 (m110) REVERT: 0i 30 TYR cc_start: 0.7923 (t80) cc_final: 0.7656 (t80) REVERT: 0i 38 LEU cc_start: 0.8082 (mt) cc_final: 0.7726 (mt) REVERT: 0i 40 GLU cc_start: 0.6520 (tp30) cc_final: 0.5909 (tp30) REVERT: 0i 52 PHE cc_start: 0.7938 (t80) cc_final: 0.7502 (t80) REVERT: 0i 54 GLU cc_start: 0.7215 (tt0) cc_final: 0.6976 (tt0) REVERT: 0i 58 HIS cc_start: 0.7629 (m-70) cc_final: 0.7251 (m90) REVERT: 0i 60 PHE cc_start: 0.7922 (m-10) cc_final: 0.7675 (m-10) REVERT: 0i 66 TYR cc_start: 0.6811 (t80) cc_final: 0.6478 (t80) REVERT: 0i 68 ASP cc_start: 0.7724 (t0) cc_final: 0.6318 (t0) REVERT: 0i 100 TYR cc_start: 0.8111 (t80) cc_final: 0.7521 (t80) REVERT: 0i 144 LEU cc_start: 0.8867 (mt) cc_final: 0.8575 (mt) REVERT: 0i 145 LYS cc_start: 0.8560 (tmtt) cc_final: 0.8212 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8631 (mm-30) cc_final: 0.7773 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8863 (mt) cc_final: 0.8405 (mt) REVERT: 0i 149 SER cc_start: 0.8853 (m) cc_final: 0.8218 (p) REVERT: 0i 152 GLN cc_start: 0.8556 (mt0) cc_final: 0.7934 (mt0) REVERT: 0i 169 LEU cc_start: 0.8398 (tp) cc_final: 0.8106 (tp) REVERT: 0i 173 GLN cc_start: 0.8601 (mm110) cc_final: 0.8241 (mm-40) REVERT: 0i 177 GLN cc_start: 0.8476 (mt0) cc_final: 0.7661 (mm-40) REVERT: 0i 194 ASP cc_start: 0.7925 (m-30) cc_final: 0.7677 (m-30) REVERT: 0i 205 TYR cc_start: 0.7628 (t80) cc_final: 0.7151 (t80) REVERT: 0i 211 ASN cc_start: 0.8787 (t0) cc_final: 0.8434 (t0) REVERT: 0i 217 VAL cc_start: 0.8824 (t) cc_final: 0.8518 (p) REVERT: 0i 219 ASN cc_start: 0.8018 (m-40) cc_final: 0.7590 (t0) REVERT: 0i 220 GLU cc_start: 0.8088 (mt-10) cc_final: 0.7801 (mt-10) REVERT: 0i 249 GLN cc_start: 0.8026 (tt0) cc_final: 0.7480 (tt0) REVERT: 0i 257 PHE cc_start: 0.7408 (m-10) cc_final: 0.7140 (m-80) REVERT: 0j 13 ASN cc_start: 0.7897 (m-40) cc_final: 0.6261 (m-40) REVERT: 0j 14 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7825 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8362 (tt0) cc_final: 0.8098 (tt0) REVERT: 0j 22 ARG cc_start: 0.8266 (mtp180) cc_final: 0.8058 (mtp180) REVERT: 0j 29 ASN cc_start: 0.8272 (m-40) cc_final: 0.7972 (m-40) REVERT: 0j 38 LEU cc_start: 0.8187 (mt) cc_final: 0.7823 (mt) REVERT: 0j 54 GLU cc_start: 0.7169 (tt0) cc_final: 0.6840 (tt0) REVERT: 0j 56 SER cc_start: 0.7626 (m) cc_final: 0.7399 (p) REVERT: 0j 60 PHE cc_start: 0.7971 (m-10) cc_final: 0.7646 (m-10) REVERT: 0j 62 TYR cc_start: 0.6690 (p90) cc_final: 0.6266 (p90) REVERT: 0j 68 ASP cc_start: 0.7888 (t0) cc_final: 0.7348 (t0) REVERT: 0j 100 TYR cc_start: 0.8019 (t80) cc_final: 0.7451 (t80) REVERT: 0j 135 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7523 (tm-30) REVERT: 0j 143 GLU cc_start: 0.7860 (tp30) cc_final: 0.7200 (tp30) REVERT: 0j 160 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8343 (mp) REVERT: 0j 177 GLN cc_start: 0.8569 (mt0) cc_final: 0.8272 (mt0) REVERT: 0j 186 PHE cc_start: 0.9051 (t80) cc_final: 0.8537 (t80) REVERT: 0j 201 THR cc_start: 0.9023 (m) cc_final: 0.8679 (p) REVERT: 0j 213 GLN cc_start: 0.8722 (tp40) cc_final: 0.8181 (tp40) REVERT: 0j 219 ASN cc_start: 0.8152 (m-40) cc_final: 0.7848 (t0) REVERT: 0j 220 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8154 (mt-10) REVERT: 0j 222 MET cc_start: 0.7830 (mmp) cc_final: 0.7414 (mmp) REVERT: 0j 249 GLN cc_start: 0.8004 (tt0) cc_final: 0.7692 (tt0) REVERT: 0j 257 PHE cc_start: 0.7483 (m-10) cc_final: 0.7106 (m-10) REVERT: 0k 10 ARG cc_start: 0.7621 (mtt180) cc_final: 0.7026 (mtt180) REVERT: 0k 12 ILE cc_start: 0.7718 (tp) cc_final: 0.6560 (tp) REVERT: 0k 14 GLU cc_start: 0.8481 (mm-30) cc_final: 0.8162 (mm-30) REVERT: 0k 16 GLN cc_start: 0.8444 (mm110) cc_final: 0.7718 (mm110) REVERT: 0k 29 ASN cc_start: 0.8171 (m-40) cc_final: 0.7860 (m-40) REVERT: 0k 38 LEU cc_start: 0.7985 (mt) cc_final: 0.7683 (mt) REVERT: 0k 43 ASN cc_start: 0.7691 (m-40) cc_final: 0.7462 (m-40) REVERT: 0k 87 TYR cc_start: 0.6701 (m-10) cc_final: 0.6460 (m-10) REVERT: 0k 100 TYR cc_start: 0.7926 (t80) cc_final: 0.7378 (t80) REVERT: 0k 119 VAL cc_start: 0.6715 (t) cc_final: 0.6486 (m) REVERT: 0k 136 LEU cc_start: 0.9157 (tp) cc_final: 0.8687 (tp) REVERT: 0k 140 GLU cc_start: 0.8279 (mm-30) cc_final: 0.7822 (mm-30) REVERT: 0k 143 GLU cc_start: 0.8009 (tp30) cc_final: 0.7162 (tp30) REVERT: 0k 146 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7986 (mm-30) REVERT: 0k 153 ASN cc_start: 0.8548 (m-40) cc_final: 0.8155 (m110) REVERT: 0k 169 LEU cc_start: 0.8483 (tp) cc_final: 0.8161 (tp) REVERT: 0k 172 LYS cc_start: 0.8670 (mmmm) cc_final: 0.8436 (mmtm) REVERT: 0k 173 GLN cc_start: 0.8450 (mm-40) cc_final: 0.8166 (mm110) REVERT: 0k 201 THR cc_start: 0.9015 (m) cc_final: 0.8714 (p) REVERT: 0k 209 LYS cc_start: 0.8597 (mmtt) cc_final: 0.8095 (mmtt) REVERT: 0k 219 ASN cc_start: 0.7955 (m-40) cc_final: 0.7678 (t0) REVERT: 0k 249 GLN cc_start: 0.7971 (tt0) cc_final: 0.7746 (tt0) REVERT: 0k 257 PHE cc_start: 0.7703 (m-10) cc_final: 0.7454 (m-80) REVERT: 0l 12 ILE cc_start: 0.7483 (tp) cc_final: 0.6881 (tp) REVERT: 0l 14 GLU cc_start: 0.8286 (mm-30) cc_final: 0.7845 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8411 (mm110) cc_final: 0.7781 (mm110) REVERT: 0l 23 TRP cc_start: 0.7950 (m100) cc_final: 0.7560 (m100) REVERT: 0l 29 ASN cc_start: 0.7993 (m-40) cc_final: 0.7699 (m110) REVERT: 0l 30 TYR cc_start: 0.7911 (t80) cc_final: 0.7649 (t80) REVERT: 0l 38 LEU cc_start: 0.8036 (mt) cc_final: 0.7680 (mt) REVERT: 0l 40 GLU cc_start: 0.6525 (tp30) cc_final: 0.5911 (tp30) REVERT: 0l 43 ASN cc_start: 0.7715 (m-40) cc_final: 0.7456 (m-40) REVERT: 0l 52 PHE cc_start: 0.7936 (t80) cc_final: 0.7499 (t80) REVERT: 0l 54 GLU cc_start: 0.7237 (tt0) cc_final: 0.6977 (tt0) REVERT: 0l 58 HIS cc_start: 0.7659 (m-70) cc_final: 0.7319 (m90) REVERT: 0l 60 PHE cc_start: 0.8001 (m-10) cc_final: 0.7642 (m-10) REVERT: 0l 66 TYR cc_start: 0.6815 (t80) cc_final: 0.6463 (t80) REVERT: 0l 68 ASP cc_start: 0.7742 (t0) cc_final: 0.6484 (t0) REVERT: 0l 100 TYR cc_start: 0.8145 (t80) cc_final: 0.7585 (t80) REVERT: 0l 144 LEU cc_start: 0.8861 (mt) cc_final: 0.8515 (mt) REVERT: 0l 145 LYS cc_start: 0.8551 (tmtt) cc_final: 0.8184 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8613 (mm-30) cc_final: 0.7780 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8864 (mt) cc_final: 0.8411 (mt) REVERT: 0l 149 SER cc_start: 0.8852 (m) cc_final: 0.8204 (p) REVERT: 0l 152 GLN cc_start: 0.8554 (mt0) cc_final: 0.7931 (mt0) REVERT: 0l 173 GLN cc_start: 0.8600 (mm110) cc_final: 0.8253 (mm110) REVERT: 0l 177 GLN cc_start: 0.8483 (mt0) cc_final: 0.7673 (mm-40) REVERT: 0l 186 PHE cc_start: 0.8982 (t80) cc_final: 0.8272 (t80) REVERT: 0l 194 ASP cc_start: 0.7923 (m-30) cc_final: 0.7681 (m-30) REVERT: 0l 205 TYR cc_start: 0.7629 (t80) cc_final: 0.7153 (t80) REVERT: 0l 211 ASN cc_start: 0.8788 (t0) cc_final: 0.8435 (t0) REVERT: 0l 217 VAL cc_start: 0.8811 (t) cc_final: 0.8496 (p) REVERT: 0l 219 ASN cc_start: 0.8022 (m-40) cc_final: 0.7596 (t0) REVERT: 0l 220 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7802 (mt-10) REVERT: 0l 249 GLN cc_start: 0.8012 (tt0) cc_final: 0.7390 (tt0) REVERT: 0l 257 PHE cc_start: 0.7449 (m-10) cc_final: 0.7189 (m-80) REVERT: 0A 9 ARG cc_start: 0.7943 (tmt90) cc_final: 0.7372 (ttt180) REVERT: 0A 13 GLU cc_start: 0.7621 (mp0) cc_final: 0.7335 (mp0) REVERT: 0A 14 MET cc_start: 0.8208 (tmm) cc_final: 0.7970 (tmm) REVERT: 0A 15 TRP cc_start: 0.9019 (m100) cc_final: 0.8692 (m100) REVERT: 0A 30 LYS cc_start: 0.9206 (mmtt) cc_final: 0.8989 (mtpp) REVERT: 0A 38 PHE cc_start: 0.7584 (m-10) cc_final: 0.6188 (m-10) REVERT: 0A 45 GLU cc_start: 0.8319 (mm-30) cc_final: 0.8069 (mm-30) REVERT: 0A 61 MET cc_start: 0.7608 (mmm) cc_final: 0.7096 (mmm) REVERT: 0A 64 ILE cc_start: 0.8707 (pt) cc_final: 0.8491 (pt) REVERT: 0A 77 GLU cc_start: 0.8136 (tt0) cc_final: 0.6984 (tt0) REVERT: 0A 79 TRP cc_start: 0.9267 (t60) cc_final: 0.8677 (t60) REVERT: 0A 102 GLU cc_start: 0.7161 (tt0) cc_final: 0.6935 (tt0) REVERT: 0A 268 MET cc_start: 0.7459 (mtm) cc_final: 0.7205 (mtm) REVERT: 0A 287 GLU cc_start: 0.7704 (pt0) cc_final: 0.7289 (pt0) REVERT: 0A 292 VAL cc_start: 0.9205 (t) cc_final: 0.8914 (m) REVERT: 0B 9 ARG cc_start: 0.7756 (tmt90) cc_final: 0.7475 (ttt180) REVERT: 0B 10 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8435 (p) REVERT: 0B 19 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6002 (mp0) REVERT: 0B 26 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7548 (mt-10) REVERT: 0B 30 LYS cc_start: 0.9228 (mmmm) cc_final: 0.8577 (mtpp) REVERT: 0B 32 ARG cc_start: 0.9005 (tmm-80) cc_final: 0.8686 (ptm-80) REVERT: 0B 38 PHE cc_start: 0.7588 (m-80) cc_final: 0.6580 (m-10) REVERT: 0B 45 GLU cc_start: 0.8438 (OUTLIER) cc_final: 0.8074 (mm-30) REVERT: 0B 52 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7436 (mt-10) REVERT: 0B 63 GLU cc_start: 0.7561 (mp0) cc_final: 0.7336 (mp0) REVERT: 0B 77 GLU cc_start: 0.7971 (tt0) cc_final: 0.7258 (tt0) REVERT: 0B 90 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8708 (mm) REVERT: 0B 162 ASN cc_start: 0.5988 (OUTLIER) cc_final: 0.5721 (m-40) REVERT: 0B 212 THR cc_start: 0.8462 (m) cc_final: 0.8068 (p) REVERT: 0B 268 MET cc_start: 0.7663 (mtm) cc_final: 0.7335 (mtm) REVERT: 0B 272 GLU cc_start: 0.7658 (tp30) cc_final: 0.7389 (tp30) REVERT: 0B 276 ARG cc_start: 0.8275 (mmm-85) cc_final: 0.7931 (mtt-85) REVERT: 0B 280 ARG cc_start: 0.8051 (ttt180) cc_final: 0.7803 (mtp-110) REVERT: 0C 13 GLU cc_start: 0.7803 (mp0) cc_final: 0.7433 (mp0) REVERT: 0C 14 MET cc_start: 0.8871 (tmm) cc_final: 0.8219 (tmm) REVERT: 0C 17 GLN cc_start: 0.7956 (mt0) cc_final: 0.7583 (mt0) REVERT: 0C 27 LYS cc_start: 0.9483 (mttt) cc_final: 0.9008 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9255 (mmtt) cc_final: 0.8969 (mtpp) REVERT: 0C 38 PHE cc_start: 0.7135 (m-10) cc_final: 0.6654 (m-10) REVERT: 0C 62 ARG cc_start: 0.8869 (tpt-90) cc_final: 0.8278 (ttt90) REVERT: 0C 79 TRP cc_start: 0.9261 (t60) cc_final: 0.8527 (t60) REVERT: 0C 90 LEU cc_start: 0.9012 (mm) cc_final: 0.8810 (mm) REVERT: 0C 212 THR cc_start: 0.8700 (m) cc_final: 0.8497 (p) REVERT: 0C 268 MET cc_start: 0.7596 (mtm) cc_final: 0.7258 (mtm) REVERT: 0C 285 MET cc_start: 0.8186 (mmm) cc_final: 0.5934 (mmm) REVERT: 0C 292 VAL cc_start: 0.9060 (t) cc_final: 0.8732 (m) REVERT: 0D 10 THR cc_start: 0.8597 (OUTLIER) cc_final: 0.8204 (p) REVERT: 0D 15 TRP cc_start: 0.9027 (m100) cc_final: 0.8110 (m100) REVERT: 0D 38 PHE cc_start: 0.7679 (m-10) cc_final: 0.6265 (m-10) REVERT: 0D 55 PHE cc_start: 0.8879 (t80) cc_final: 0.8623 (t80) REVERT: 0D 64 ILE cc_start: 0.8644 (pt) cc_final: 0.8434 (pt) REVERT: 0D 73 LYS cc_start: 0.8552 (mtmt) cc_final: 0.8167 (mmmm) REVERT: 0D 77 GLU cc_start: 0.8140 (tt0) cc_final: 0.7080 (tt0) REVERT: 0D 79 TRP cc_start: 0.9251 (t60) cc_final: 0.8601 (t60) REVERT: 0D 84 MET cc_start: 0.8565 (mmm) cc_final: 0.8305 (mmm) REVERT: 0D 161 ASP cc_start: 0.6036 (t0) cc_final: 0.5628 (t0) REVERT: 0D 268 MET cc_start: 0.7485 (mtm) cc_final: 0.7199 (mtm) REVERT: 0D 292 VAL cc_start: 0.9201 (t) cc_final: 0.8882 (m) REVERT: 0E 9 ARG cc_start: 0.8145 (ttm170) cc_final: 0.7644 (ttm170) REVERT: 0E 13 GLU cc_start: 0.7885 (mp0) cc_final: 0.7348 (mp0) REVERT: 0E 14 MET cc_start: 0.8858 (tmm) cc_final: 0.8219 (tmm) REVERT: 0E 17 GLN cc_start: 0.7958 (mt0) cc_final: 0.7552 (mt0) REVERT: 0E 26 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.8116 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9418 (mttt) cc_final: 0.9112 (mtmm) REVERT: 0E 30 LYS cc_start: 0.9265 (mmtt) cc_final: 0.8671 (mtpp) REVERT: 0E 32 ARG cc_start: 0.8908 (tmm-80) cc_final: 0.8539 (ttp80) REVERT: 0E 34 LYS cc_start: 0.9146 (mptt) cc_final: 0.8835 (mttp) REVERT: 0E 38 PHE cc_start: 0.7112 (m-10) cc_final: 0.6798 (m-10) REVERT: 0E 62 ARG cc_start: 0.8951 (tpt-90) cc_final: 0.8404 (ttt90) REVERT: 0E 73 LYS cc_start: 0.8653 (mtmt) cc_final: 0.8281 (mtpp) REVERT: 0E 79 TRP cc_start: 0.9249 (t60) cc_final: 0.8564 (t60) REVERT: 0E 163 PHE cc_start: 0.6248 (m-80) cc_final: 0.6036 (m-80) REVERT: 0E 167 LEU cc_start: 0.6439 (mt) cc_final: 0.6070 (mt) REVERT: 0E 268 MET cc_start: 0.7543 (mtm) cc_final: 0.7265 (mtm) REVERT: 0E 279 GLN cc_start: 0.7347 (mt0) cc_final: 0.7034 (mt0) REVERT: 0E 285 MET cc_start: 0.8221 (mmm) cc_final: 0.5945 (mmm) REVERT: 0E 292 VAL cc_start: 0.9055 (t) cc_final: 0.8718 (m) REVERT: 0F 30 LYS cc_start: 0.9172 (mmtt) cc_final: 0.8962 (mtpp) REVERT: 0F 38 PHE cc_start: 0.7602 (m-10) cc_final: 0.7325 (m-80) REVERT: 0F 63 GLU cc_start: 0.7579 (mp0) cc_final: 0.7340 (mp0) REVERT: 0F 79 TRP cc_start: 0.9290 (t60) cc_final: 0.8540 (t60) REVERT: 0F 162 ASN cc_start: 0.6248 (OUTLIER) cc_final: 0.6002 (t0) REVERT: 0F 268 MET cc_start: 0.7625 (mtm) cc_final: 0.7290 (mtm) REVERT: 0F 272 GLU cc_start: 0.7681 (tp30) cc_final: 0.7476 (tp30) REVERT: 0F 280 ARG cc_start: 0.7934 (ttt180) cc_final: 0.7536 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7636 (mt-10) REVERT: 0F 285 MET cc_start: 0.8265 (mmm) cc_final: 0.6454 (mmm) REVERT: 0F 287 GLU cc_start: 0.7854 (pt0) cc_final: 0.7376 (pt0) REVERT: 0F 288 LEU cc_start: 0.9070 (mp) cc_final: 0.8842 (mp) REVERT: 0F 292 VAL cc_start: 0.9118 (t) cc_final: 0.8832 (m) REVERT: 0G 10 THR cc_start: 0.8611 (OUTLIER) cc_final: 0.8213 (p) REVERT: 0G 15 TRP cc_start: 0.9042 (m100) cc_final: 0.8254 (m100) REVERT: 0G 30 LYS cc_start: 0.9222 (mmtt) cc_final: 0.9012 (mtpp) REVERT: 0G 38 PHE cc_start: 0.7684 (m-10) cc_final: 0.6264 (m-10) REVERT: 0G 73 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8216 (mmmm) REVERT: 0G 77 GLU cc_start: 0.8123 (tt0) cc_final: 0.7067 (tt0) REVERT: 0G 79 TRP cc_start: 0.9254 (t60) cc_final: 0.8656 (t60) REVERT: 0G 268 MET cc_start: 0.7479 (mtm) cc_final: 0.7187 (mtm) REVERT: 0G 287 GLU cc_start: 0.7864 (pt0) cc_final: 0.7503 (pt0) REVERT: 0G 292 VAL cc_start: 0.9209 (t) cc_final: 0.8922 (m) REVERT: 0H 13 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7655 (mp0) REVERT: 0H 14 MET cc_start: 0.8463 (tmm) cc_final: 0.8191 (tmm) REVERT: 0H 15 TRP cc_start: 0.9016 (m100) cc_final: 0.8365 (m100) REVERT: 0H 30 LYS cc_start: 0.9176 (mmtt) cc_final: 0.8969 (mtpp) REVERT: 0H 38 PHE cc_start: 0.7627 (m-10) cc_final: 0.7340 (m-80) REVERT: 0H 75 HIS cc_start: 0.8820 (OUTLIER) cc_final: 0.8511 (m-70) REVERT: 0H 79 TRP cc_start: 0.9324 (t60) cc_final: 0.8647 (t60) REVERT: 0H 162 ASN cc_start: 0.6113 (OUTLIER) cc_final: 0.5825 (t0) REVERT: 0H 163 PHE cc_start: 0.6676 (m-80) cc_final: 0.6409 (m-80) REVERT: 0H 268 MET cc_start: 0.7593 (mtm) cc_final: 0.7260 (mtm) REVERT: 0H 272 GLU cc_start: 0.7679 (tp30) cc_final: 0.7467 (tp30) REVERT: 0H 280 ARG cc_start: 0.7826 (ttt180) cc_final: 0.7572 (mtp-110) REVERT: 0H 285 MET cc_start: 0.7929 (mmm) cc_final: 0.7512 (mmm) REVERT: 0H 292 VAL cc_start: 0.9109 (t) cc_final: 0.8841 (m) REVERT: 0I 13 GLU cc_start: 0.7878 (mp0) cc_final: 0.7302 (mp0) REVERT: 0I 26 GLU cc_start: 0.8111 (tm-30) cc_final: 0.7604 (tm-30) REVERT: 0I 27 LYS cc_start: 0.9435 (mttt) cc_final: 0.8762 (mtmm) REVERT: 0I 30 LYS cc_start: 0.9139 (mmtt) cc_final: 0.8620 (mtpp) REVERT: 0I 34 LYS cc_start: 0.9164 (mptt) cc_final: 0.8930 (mttp) REVERT: 0I 38 PHE cc_start: 0.7030 (m-10) cc_final: 0.6823 (m-10) REVERT: 0I 79 TRP cc_start: 0.9257 (t60) cc_final: 0.8542 (t60) REVERT: 0I 81 MET cc_start: 0.8000 (ttt) cc_final: 0.7621 (ttt) REVERT: 0I 161 ASP cc_start: 0.5438 (t0) cc_final: 0.5128 (t0) REVERT: 0I 200 LYS cc_start: 0.6774 (mmtm) cc_final: 0.6312 (mmtm) REVERT: 0I 212 THR cc_start: 0.8708 (m) cc_final: 0.8505 (p) REVERT: 0I 268 MET cc_start: 0.7551 (mtm) cc_final: 0.7270 (mtm) REVERT: 0I 285 MET cc_start: 0.8179 (mmm) cc_final: 0.6442 (mmm) REVERT: 0I 287 GLU cc_start: 0.7981 (pt0) cc_final: 0.7692 (pt0) REVERT: 0I 292 VAL cc_start: 0.9051 (t) cc_final: 0.8710 (m) REVERT: 0J 9 ARG cc_start: 0.7895 (ttt180) cc_final: 0.7305 (ttt180) REVERT: 0J 13 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7067 (mt-10) REVERT: 0J 14 MET cc_start: 0.9002 (tmm) cc_final: 0.8712 (tmm) REVERT: 0J 26 GLU cc_start: 0.8170 (mt-10) cc_final: 0.7560 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9482 (mt) cc_final: 0.9228 (mt) REVERT: 0J 32 ARG cc_start: 0.9036 (tmm-80) cc_final: 0.8681 (ttp80) REVERT: 0J 38 PHE cc_start: 0.7588 (m-10) cc_final: 0.7090 (m-10) REVERT: 0J 59 PHE cc_start: 0.8618 (m-10) cc_final: 0.8379 (m-10) REVERT: 0J 62 ARG cc_start: 0.8611 (ttt180) cc_final: 0.8123 (mtp85) REVERT: 0J 64 ILE cc_start: 0.8919 (pt) cc_final: 0.8631 (pt) REVERT: 0J 66 PHE cc_start: 0.8702 (m-80) cc_final: 0.8490 (m-10) REVERT: 0J 73 LYS cc_start: 0.8809 (OUTLIER) cc_final: 0.8563 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9257 (t60) cc_final: 0.7992 (t60) REVERT: 0J 137 ASP cc_start: 0.5681 (OUTLIER) cc_final: 0.5019 (p0) REVERT: 0J 161 ASP cc_start: 0.5830 (t0) cc_final: 0.5411 (t0) REVERT: 0J 198 GLU cc_start: 0.7443 (tm-30) cc_final: 0.7186 (tm-30) REVERT: 0J 268 MET cc_start: 0.7416 (mtm) cc_final: 0.7081 (mtm) REVERT: 0J 285 MET cc_start: 0.8264 (mmm) cc_final: 0.7034 (mmm) REVERT: 0J 292 VAL cc_start: 0.9192 (t) cc_final: 0.8989 (m) REVERT: 0K 9 ARG cc_start: 0.7850 (ttt-90) cc_final: 0.7403 (ttt180) REVERT: 0K 19 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6112 (mp0) REVERT: 0K 26 GLU cc_start: 0.8394 (mt-10) cc_final: 0.7652 (mt-10) REVERT: 0K 28 ILE cc_start: 0.9567 (mt) cc_final: 0.9327 (mt) REVERT: 0K 30 LYS cc_start: 0.9231 (mmmm) cc_final: 0.8648 (mtpp) REVERT: 0K 45 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: 0K 62 ARG cc_start: 0.9082 (tpt-90) cc_final: 0.8810 (ttt90) REVERT: 0K 75 HIS cc_start: 0.8778 (OUTLIER) cc_final: 0.8541 (m-70) REVERT: 0K 79 TRP cc_start: 0.9261 (t60) cc_final: 0.8632 (t60) REVERT: 0K 205 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8328 (mtmm) REVERT: 0K 268 MET cc_start: 0.7602 (mtm) cc_final: 0.7147 (mtm) REVERT: 0K 270 TYR cc_start: 0.8521 (t80) cc_final: 0.8227 (t80) REVERT: 0K 271 ARG cc_start: 0.8819 (mmt90) cc_final: 0.8573 (mmt90) REVERT: 0K 272 GLU cc_start: 0.7689 (tp30) cc_final: 0.7400 (tp30) REVERT: 0K 279 GLN cc_start: 0.7464 (mt0) cc_final: 0.7141 (mt0) REVERT: 0K 285 MET cc_start: 0.8284 (mmm) cc_final: 0.6477 (mmm) REVERT: 0L 9 ARG cc_start: 0.7767 (OUTLIER) cc_final: 0.7545 (ttm170) REVERT: 0L 13 GLU cc_start: 0.7858 (mp0) cc_final: 0.7475 (mp0) REVERT: 0L 14 MET cc_start: 0.8890 (tmm) cc_final: 0.8592 (tmm) REVERT: 0L 17 GLN cc_start: 0.8008 (mt0) cc_final: 0.7780 (mt0) REVERT: 0L 27 LYS cc_start: 0.9478 (mttt) cc_final: 0.9025 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9241 (mmtt) cc_final: 0.8944 (mtpp) REVERT: 0L 32 ARG cc_start: 0.8956 (tmm-80) cc_final: 0.8565 (ttp80) REVERT: 0L 38 PHE cc_start: 0.7058 (m-10) cc_final: 0.6417 (m-10) REVERT: 0L 62 ARG cc_start: 0.8923 (tpt-90) cc_final: 0.8588 (ttt90) REVERT: 0L 79 TRP cc_start: 0.9250 (t60) cc_final: 0.8582 (t60) REVERT: 0L 161 ASP cc_start: 0.5814 (t0) cc_final: 0.5532 (t0) REVERT: 0L 163 PHE cc_start: 0.6556 (m-80) cc_final: 0.5949 (m-80) REVERT: 0L 200 LYS cc_start: 0.7487 (mmtm) cc_final: 0.7160 (mmtm) REVERT: 0L 268 MET cc_start: 0.7573 (mtm) cc_final: 0.7263 (mtm) REVERT: 0L 285 MET cc_start: 0.8160 (mmm) cc_final: 0.5864 (mmm) REVERT: 0L 292 VAL cc_start: 0.9028 (t) cc_final: 0.8658 (m) REVERT: A 27 THR cc_start: 0.8776 (m) cc_final: 0.8247 (p) REVERT: A 35 LEU cc_start: 0.8912 (mt) cc_final: 0.8575 (mt) REVERT: A 36 LEU cc_start: 0.8349 (mt) cc_final: 0.8139 (mt) REVERT: A 41 LYS cc_start: 0.8673 (mttt) cc_final: 0.8381 (mttt) REVERT: A 48 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7092 (pp20) REVERT: B 20 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.7158 (tt) REVERT: B 38 LYS cc_start: 0.8670 (ttmm) cc_final: 0.8200 (tttm) REVERT: B 41 LYS cc_start: 0.9094 (mttt) cc_final: 0.8708 (mttt) REVERT: B 61 ASN cc_start: 0.7468 (m-40) cc_final: 0.7228 (m110) REVERT: C 19 GLN cc_start: 0.7472 (tp40) cc_final: 0.7074 (tp40) REVERT: C 29 PHE cc_start: 0.7760 (m-10) cc_final: 0.7503 (m-10) REVERT: C 38 LYS cc_start: 0.8717 (tptt) cc_final: 0.8375 (tptt) REVERT: C 48 GLU cc_start: 0.7684 (tt0) cc_final: 0.7059 (tp30) REVERT: D 43 ILE cc_start: 0.8680 (mt) cc_final: 0.8456 (mt) REVERT: D 45 TYR cc_start: 0.7660 (m-10) cc_final: 0.7250 (m-10) REVERT: D 48 GLU cc_start: 0.7107 (tm-30) cc_final: 0.6324 (pp20) REVERT: D 49 ILE cc_start: 0.7718 (mm) cc_final: 0.7395 (mm) REVERT: D 64 MET cc_start: 0.6794 (OUTLIER) cc_final: 0.6552 (mmm) REVERT: E 37 GLU cc_start: 0.7663 (pm20) cc_final: 0.7206 (pm20) REVERT: E 38 LYS cc_start: 0.8593 (ttmm) cc_final: 0.7978 (tttm) REVERT: E 41 LYS cc_start: 0.9132 (mttt) cc_final: 0.8872 (mttt) REVERT: E 58 GLU cc_start: 0.8812 (tp30) cc_final: 0.8565 (tp30) REVERT: F 17 MET cc_start: 0.8280 (mmp) cc_final: 0.8062 (mmp) REVERT: F 22 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7770 (mm-30) REVERT: F 37 GLU cc_start: 0.6923 (tm-30) cc_final: 0.6691 (tm-30) REVERT: F 40 ASN cc_start: 0.8120 (m-40) cc_final: 0.7838 (m110) REVERT: F 42 ILE cc_start: 0.9169 (OUTLIER) cc_final: 0.8911 (mm) REVERT: F 48 GLU cc_start: 0.7804 (tt0) cc_final: 0.7044 (tp30) REVERT: G 27 THR cc_start: 0.8716 (m) cc_final: 0.8051 (p) REVERT: G 35 LEU cc_start: 0.8938 (mt) cc_final: 0.7755 (mt) REVERT: G 38 LYS cc_start: 0.8540 (mttt) cc_final: 0.8207 (mttp) REVERT: G 39 MET cc_start: 0.7950 (mmm) cc_final: 0.7517 (mmm) REVERT: G 41 LYS cc_start: 0.8735 (ttpt) cc_final: 0.8390 (ptpp) REVERT: G 43 ILE cc_start: 0.8734 (mt) cc_final: 0.8520 (mt) REVERT: G 59 GLU cc_start: 0.6922 (tp30) cc_final: 0.6695 (tp30) REVERT: G 64 MET cc_start: 0.6197 (mmm) cc_final: 0.5811 (mmm) REVERT: H 20 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7803 (tt) REVERT: H 23 ARG cc_start: 0.7954 (tpp-160) cc_final: 0.7687 (mmp-170) REVERT: H 37 GLU cc_start: 0.8010 (mp0) cc_final: 0.7610 (mp0) REVERT: H 39 MET cc_start: 0.8251 (ttp) cc_final: 0.7100 (ttp) REVERT: H 41 LYS cc_start: 0.9092 (mttt) cc_final: 0.8687 (mttt) REVERT: H 54 ASN cc_start: 0.7469 (m-40) cc_final: 0.7216 (m-40) REVERT: H 64 MET cc_start: 0.5886 (mtm) cc_final: 0.5448 (tpp) REVERT: I 17 MET cc_start: 0.8239 (mmp) cc_final: 0.7894 (mmp) REVERT: I 22 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7747 (mt-10) REVERT: I 37 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7415 (tm-30) REVERT: I 48 GLU cc_start: 0.7794 (tt0) cc_final: 0.6654 (tp30) REVERT: I 55 GLU cc_start: 0.8338 (mt-10) cc_final: 0.7850 (mt-10) REVERT: I 64 MET cc_start: 0.6192 (mtt) cc_final: 0.5335 (ptp) REVERT: I 65 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7828 (mp0) REVERT: J 27 THR cc_start: 0.8788 (m) cc_final: 0.8254 (p) REVERT: J 35 LEU cc_start: 0.8980 (mt) cc_final: 0.8557 (mt) REVERT: K 20 LEU cc_start: 0.7453 (OUTLIER) cc_final: 0.7123 (tt) REVERT: K 38 LYS cc_start: 0.8608 (ttmm) cc_final: 0.8279 (tttm) REVERT: K 39 MET cc_start: 0.8360 (ttp) cc_final: 0.8067 (ttp) REVERT: K 41 LYS cc_start: 0.9081 (mttt) cc_final: 0.8683 (mttt) REVERT: K 61 ASN cc_start: 0.7473 (m-40) cc_final: 0.7224 (m110) REVERT: L 19 GLN cc_start: 0.7453 (tp40) cc_final: 0.7038 (tp40) REVERT: L 21 TYR cc_start: 0.8667 (t80) cc_final: 0.8325 (t80) REVERT: L 38 LYS cc_start: 0.8718 (tptt) cc_final: 0.8267 (tptt) REVERT: L 42 ILE cc_start: 0.9220 (mt) cc_final: 0.8986 (mt) REVERT: L 48 GLU cc_start: 0.7929 (tt0) cc_final: 0.7438 (tt0) REVERT: L 51 LYS cc_start: 0.8448 (ttpp) cc_final: 0.8173 (ttpp) REVERT: M 41 LYS cc_start: 0.8614 (mttt) cc_final: 0.8391 (mttt) REVERT: M 45 TYR cc_start: 0.7586 (m-10) cc_final: 0.7204 (m-10) REVERT: M 48 GLU cc_start: 0.7113 (tm-30) cc_final: 0.6326 (pp20) REVERT: M 49 ILE cc_start: 0.7702 (mm) cc_final: 0.7376 (mm) REVERT: M 64 MET cc_start: 0.6835 (OUTLIER) cc_final: 0.6572 (mmm) REVERT: N 37 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.6968 (pm20) REVERT: N 38 LYS cc_start: 0.8437 (tttt) cc_final: 0.7933 (tttm) REVERT: N 41 LYS cc_start: 0.9130 (mttt) cc_final: 0.8881 (mttt) REVERT: N 48 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7721 (pm20) REVERT: N 58 GLU cc_start: 0.8802 (tp30) cc_final: 0.8543 (tp30) REVERT: O 22 GLU cc_start: 0.8225 (mt-10) cc_final: 0.7758 (mm-30) REVERT: O 37 GLU cc_start: 0.7092 (tm-30) cc_final: 0.6882 (tm-30) REVERT: O 38 LYS cc_start: 0.8741 (tptt) cc_final: 0.8502 (tptt) REVERT: O 40 ASN cc_start: 0.8164 (m-40) cc_final: 0.7778 (m110) REVERT: O 42 ILE cc_start: 0.9092 (mt) cc_final: 0.8807 (mt) REVERT: O 48 GLU cc_start: 0.7782 (tt0) cc_final: 0.7019 (tp30) REVERT: P 27 THR cc_start: 0.8775 (m) cc_final: 0.8055 (p) REVERT: P 35 LEU cc_start: 0.8909 (mt) cc_final: 0.7785 (mt) REVERT: P 38 LYS cc_start: 0.8796 (mttp) cc_final: 0.8203 (mtpp) REVERT: P 39 MET cc_start: 0.8071 (mmm) cc_final: 0.7542 (mmm) REVERT: P 43 ILE cc_start: 0.8689 (mt) cc_final: 0.8441 (mt) REVERT: Q 20 LEU cc_start: 0.8170 (OUTLIER) cc_final: 0.7877 (tt) REVERT: Q 37 GLU cc_start: 0.8031 (mp0) cc_final: 0.7713 (mp0) REVERT: Q 39 MET cc_start: 0.8263 (ttp) cc_final: 0.7115 (ttp) REVERT: Q 41 LYS cc_start: 0.9092 (mttt) cc_final: 0.8689 (mttt) REVERT: Q 54 ASN cc_start: 0.7490 (m-40) cc_final: 0.7243 (m-40) REVERT: Q 64 MET cc_start: 0.5765 (mtm) cc_final: 0.5529 (tpp) REVERT: R 17 MET cc_start: 0.8242 (mmp) cc_final: 0.7887 (mmp) REVERT: R 22 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7746 (mt-10) REVERT: R 37 GLU cc_start: 0.7618 (tm-30) cc_final: 0.7405 (tm-30) REVERT: R 48 GLU cc_start: 0.7799 (tt0) cc_final: 0.6724 (tp30) REVERT: R 55 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7743 (mt-10) REVERT: R 64 MET cc_start: 0.5940 (mtt) cc_final: 0.5648 (ptp) REVERT: S 27 THR cc_start: 0.8715 (m) cc_final: 0.8198 (p) REVERT: S 35 LEU cc_start: 0.8837 (mt) cc_final: 0.7659 (mt) REVERT: S 36 LEU cc_start: 0.8540 (mt) cc_final: 0.8319 (mt) REVERT: S 39 MET cc_start: 0.8155 (mmm) cc_final: 0.7356 (mmm) REVERT: T 20 LEU cc_start: 0.7800 (OUTLIER) cc_final: 0.7503 (tt) REVERT: T 38 LYS cc_start: 0.8643 (ttmm) cc_final: 0.8382 (tttm) REVERT: T 39 MET cc_start: 0.8317 (ttp) cc_final: 0.7077 (ttp) REVERT: T 41 LYS cc_start: 0.9100 (mttt) cc_final: 0.8675 (mttt) REVERT: T 61 ASN cc_start: 0.7387 (m-40) cc_final: 0.7170 (m110) REVERT: T 64 MET cc_start: 0.4813 (mtm) cc_final: 0.4504 (tpp) REVERT: U 16 MET cc_start: 0.8088 (mmm) cc_final: 0.7798 (mmm) REVERT: U 17 MET cc_start: 0.8312 (mmp) cc_final: 0.8094 (mmp) REVERT: U 19 GLN cc_start: 0.7416 (tp40) cc_final: 0.7001 (tp40) REVERT: U 24 TYR cc_start: 0.8280 (p90) cc_final: 0.8028 (p90) REVERT: U 38 LYS cc_start: 0.8588 (tptt) cc_final: 0.8068 (tptt) REVERT: U 42 ILE cc_start: 0.9149 (mt) cc_final: 0.8872 (mt) REVERT: U 64 MET cc_start: 0.6155 (mtt) cc_final: 0.5589 (mtt) REVERT: V 35 LEU cc_start: 0.8859 (mt) cc_final: 0.8605 (mt) REVERT: V 41 LYS cc_start: 0.8608 (mttt) cc_final: 0.8366 (mttt) REVERT: V 45 TYR cc_start: 0.7795 (m-10) cc_final: 0.7294 (m-10) REVERT: V 64 MET cc_start: 0.6794 (mmm) cc_final: 0.6360 (mmm) REVERT: W 37 GLU cc_start: 0.7884 (pm20) cc_final: 0.7087 (pm20) REVERT: W 38 LYS cc_start: 0.8324 (ttmm) cc_final: 0.7957 (tttm) REVERT: W 39 MET cc_start: 0.8535 (ttp) cc_final: 0.8148 (ttp) REVERT: W 41 LYS cc_start: 0.9126 (mttt) cc_final: 0.8802 (mttt) REVERT: W 58 GLU cc_start: 0.8797 (tp30) cc_final: 0.8563 (tp30) REVERT: W 64 MET cc_start: 0.5748 (mtm) cc_final: 0.5214 (tpt) REVERT: X 21 TYR cc_start: 0.8551 (t80) cc_final: 0.8251 (t80) REVERT: X 22 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7707 (mm-30) REVERT: X 40 ASN cc_start: 0.7705 (m-40) cc_final: 0.7130 (m110) REVERT: X 42 ILE cc_start: 0.9092 (mt) cc_final: 0.8879 (mt) REVERT: X 48 GLU cc_start: 0.7762 (tt0) cc_final: 0.6907 (tp30) REVERT: X 51 LYS cc_start: 0.8528 (ttpp) cc_final: 0.7858 (ttmt) REVERT: X 55 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7698 (mt-10) REVERT: X 64 MET cc_start: 0.6439 (mtt) cc_final: 0.5439 (ptp) REVERT: Y 27 THR cc_start: 0.8717 (m) cc_final: 0.8038 (p) REVERT: Y 35 LEU cc_start: 0.8914 (mt) cc_final: 0.7758 (mt) REVERT: Y 39 MET cc_start: 0.8016 (mmm) cc_final: 0.7364 (mmm) REVERT: Y 59 GLU cc_start: 0.6852 (tp30) cc_final: 0.6645 (tp30) REVERT: Y 64 MET cc_start: 0.6189 (mmm) cc_final: 0.5854 (mmm) REVERT: Z 32 SER cc_start: 0.8073 (t) cc_final: 0.7547 (p) REVERT: Z 37 GLU cc_start: 0.8092 (mp0) cc_final: 0.7440 (pm20) REVERT: Z 39 MET cc_start: 0.8379 (ttp) cc_final: 0.7004 (ttp) REVERT: Z 41 LYS cc_start: 0.9075 (mttt) cc_final: 0.8679 (mttt) REVERT: Z 54 ASN cc_start: 0.7435 (m-40) cc_final: 0.7163 (m-40) REVERT: Z 61 ASN cc_start: 0.7317 (m-40) cc_final: 0.7052 (m110) REVERT: Z 64 MET cc_start: 0.5740 (mtm) cc_final: 0.5258 (tpp) REVERT: a 22 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7753 (mt-10) REVERT: a 48 GLU cc_start: 0.7775 (tt0) cc_final: 0.6530 (tp30) REVERT: a 51 LYS cc_start: 0.8479 (ttpp) cc_final: 0.7848 (ttpp) REVERT: a 55 GLU cc_start: 0.8359 (mt-10) cc_final: 0.7856 (mt-10) REVERT: a 60 TRP cc_start: 0.5101 (m-10) cc_final: 0.4796 (m-10) REVERT: a 64 MET cc_start: 0.5926 (mtt) cc_final: 0.5187 (ptp) REVERT: b 27 THR cc_start: 0.8760 (m) cc_final: 0.8236 (p) REVERT: b 35 LEU cc_start: 0.8919 (mt) cc_final: 0.8575 (mt) REVERT: b 36 LEU cc_start: 0.8371 (mt) cc_final: 0.8142 (mt) REVERT: c 20 LEU cc_start: 0.7685 (OUTLIER) cc_final: 0.7258 (tt) REVERT: c 37 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7741 (mp0) REVERT: c 38 LYS cc_start: 0.8551 (tttm) cc_final: 0.7902 (tttm) REVERT: c 41 LYS cc_start: 0.9077 (mttt) cc_final: 0.8708 (mttt) REVERT: c 61 ASN cc_start: 0.7304 (m-40) cc_final: 0.7061 (m110) REVERT: d 19 GLN cc_start: 0.7331 (tp40) cc_final: 0.6981 (tp40) REVERT: d 38 LYS cc_start: 0.8717 (tptt) cc_final: 0.8345 (tptt) REVERT: d 48 GLU cc_start: 0.7965 (tt0) cc_final: 0.7463 (tt0) REVERT: d 51 LYS cc_start: 0.8429 (ttpp) cc_final: 0.8161 (ttpp) REVERT: e 41 LYS cc_start: 0.8632 (mttt) cc_final: 0.8408 (mttt) REVERT: e 45 TYR cc_start: 0.7781 (m-10) cc_final: 0.7397 (m-10) REVERT: f 16 MET cc_start: 0.7160 (mmp) cc_final: 0.6777 (mmp) REVERT: f 37 GLU cc_start: 0.7836 (pm20) cc_final: 0.6821 (pm20) REVERT: f 38 LYS cc_start: 0.8554 (ttmm) cc_final: 0.8171 (tttm) REVERT: f 41 LYS cc_start: 0.9148 (mttt) cc_final: 0.8866 (mttt) REVERT: f 58 GLU cc_start: 0.8802 (tp30) cc_final: 0.8554 (tp30) REVERT: f 64 MET cc_start: 0.5591 (mtm) cc_final: 0.5388 (tpp) REVERT: g 17 MET cc_start: 0.8245 (mmp) cc_final: 0.7966 (mmp) REVERT: g 21 TYR cc_start: 0.8560 (t80) cc_final: 0.8187 (t80) REVERT: g 48 GLU cc_start: 0.7718 (tt0) cc_final: 0.6544 (tp30) REVERT: g 51 LYS cc_start: 0.8632 (ttpp) cc_final: 0.7869 (ttpp) REVERT: g 55 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7819 (mt-10) REVERT: h 27 THR cc_start: 0.8737 (m) cc_final: 0.8061 (p) REVERT: h 35 LEU cc_start: 0.8918 (mt) cc_final: 0.7550 (mt) REVERT: h 39 MET cc_start: 0.8071 (mmm) cc_final: 0.7106 (mmm) REVERT: h 59 GLU cc_start: 0.6922 (tp30) cc_final: 0.6621 (tp30) REVERT: h 64 MET cc_start: 0.6386 (mmm) cc_final: 0.6052 (mmm) REVERT: i 38 LYS cc_start: 0.8637 (ttmm) cc_final: 0.8331 (tttm) REVERT: i 39 MET cc_start: 0.8292 (ttp) cc_final: 0.6895 (ttp) REVERT: i 41 LYS cc_start: 0.9093 (mttt) cc_final: 0.8734 (mttt) REVERT: i 54 ASN cc_start: 0.7418 (m-40) cc_final: 0.7165 (m-40) REVERT: i 64 MET cc_start: 0.5751 (mtm) cc_final: 0.5364 (tpp) REVERT: j 22 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7690 (mt-10) REVERT: j 48 GLU cc_start: 0.7666 (tt0) cc_final: 0.6589 (tp30) REVERT: j 51 LYS cc_start: 0.8623 (ttpp) cc_final: 0.7961 (ttpp) REVERT: j 55 GLU cc_start: 0.8360 (mt-10) cc_final: 0.7883 (mt-10) REVERT: j 60 TRP cc_start: 0.4956 (m-10) cc_final: 0.4679 (m-10) REVERT: j 61 ASN cc_start: 0.7702 (m-40) cc_final: 0.7488 (m110) REVERT: j 64 MET cc_start: 0.5965 (mtt) cc_final: 0.5125 (ptp) REVERT: j 65 GLU cc_start: 0.7773 (mp0) cc_final: 0.7221 (mp0) outliers start: 345 outliers final: 232 residues processed: 3612 average time/residue: 0.7633 time to fit residues: 4540.6127 Evaluate side-chains 3665 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 3404 time to evaluate : 6.439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 111 ASP Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 37 GLN Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 48 ILE Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 153 ASN Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0f residue 48 ILE Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 48 ILE Chi-restraints excluded: chain 0g residue 111 ASP Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 37 GLN Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 48 ILE Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 144 LEU Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 225 LEU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 48 ILE Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 197 GLU Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0B residue 6 MET Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 45 GLU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 90 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 239 LYS Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 92 GLU Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 203 ASP Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 203 ASP Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 47 TYR Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 90 LEU Chi-restraints excluded: chain 0F residue 125 LYS Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 235 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 12 ILE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 60 TYR Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 162 ASN Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 75 HIS Chi-restraints excluded: chain 0H residue 90 LEU Chi-restraints excluded: chain 0H residue 125 LYS Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 162 ASN Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 92 GLU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 201 LYS Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 12 ILE Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 277 ILE Chi-restraints excluded: chain 0K residue 8 LEU Chi-restraints excluded: chain 0K residue 12 ILE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 75 HIS Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 162 ASN Chi-restraints excluded: chain 0K residue 205 LYS Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 252 GLU Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 9 ARG Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 73 LYS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 92 GLU Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 44 HIS Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 44 HIS Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain D residue 64 MET Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 44 HIS Chi-restraints excluded: chain H residue 20 LEU Chi-restraints excluded: chain H residue 40 ASN Chi-restraints excluded: chain H residue 63 VAL Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 38 LYS Chi-restraints excluded: chain J residue 44 HIS Chi-restraints excluded: chain K residue 20 LEU Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 18 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain M residue 57 ILE Chi-restraints excluded: chain M residue 64 MET Chi-restraints excluded: chain N residue 37 GLU Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 40 ASN Chi-restraints excluded: chain Q residue 63 VAL Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 38 LYS Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain Y residue 44 HIS Chi-restraints excluded: chain Z residue 40 ASN Chi-restraints excluded: chain Z residue 63 VAL Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 44 HIS Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 57 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 52 VAL Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 60 TRP Chi-restraints excluded: chain e residue 64 MET Chi-restraints excluded: chain i residue 40 ASN Chi-restraints excluded: chain i residue 63 VAL Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 24 TYR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 695 optimal weight: 3.9990 chunk 474 optimal weight: 9.9990 chunk 12 optimal weight: 3.9990 chunk 621 optimal weight: 1.9990 chunk 344 optimal weight: 2.9990 chunk 712 optimal weight: 4.9990 chunk 577 optimal weight: 0.6980 chunk 0 optimal weight: 4.9990 chunk 426 optimal weight: 0.6980 chunk 749 optimal weight: 3.9990 chunk 210 optimal weight: 3.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 16 GLN 0a 26 HIS 0b 26 HIS 0b 32 GLN 0b 89 GLN ** 0b 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 16 GLN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 26 HIS 0h 89 GLN 0h 211 ASN ** 0i 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 16 GLN 0k 26 HIS 0k 32 GLN 0k 89 GLN 0A 75 HIS 0A 261 GLN ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 286 GLN ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 261 GLN 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 261 GLN 0H 75 HIS ** 0H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 ASN O 61 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7238 moved from start: 0.4521 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.126 73080 Z= 0.411 Angle : 0.756 19.220 98748 Z= 0.400 Chirality : 0.046 0.251 10800 Planarity : 0.005 0.057 12804 Dihedral : 5.606 42.654 9528 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 20.72 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.69 % Favored : 92.20 % Rotamer: Outliers : 5.85 % Allowed : 19.58 % Favored : 74.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.14 % 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: -1.00 (0.09), residues: 8664 helix: 0.69 (0.08), residues: 3804 sheet: -1.50 (0.12), residues: 1668 loop : -1.79 (0.11), residues: 3192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP U 60 HIS 0.008 0.002 HIS U 44 PHE 0.030 0.002 PHE0D 59 TYR 0.035 0.002 TYR0h 107 ARG 0.012 0.001 ARG0C 122 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3953 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 3494 time to evaluate : 6.361 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: 0a 14 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7921 (mm-30) REVERT: 0a 18 GLN cc_start: 0.8522 (tt0) cc_final: 0.8287 (tt0) REVERT: 0a 20 ARG cc_start: 0.8351 (mtm-85) cc_final: 0.8053 (mtm-85) REVERT: 0a 25 ILE cc_start: 0.8197 (mt) cc_final: 0.7671 (mt) REVERT: 0a 29 ASN cc_start: 0.8285 (m-40) cc_final: 0.8014 (m-40) REVERT: 0a 38 LEU cc_start: 0.8188 (mt) cc_final: 0.7847 (mt) REVERT: 0a 54 GLU cc_start: 0.7018 (tt0) cc_final: 0.6717 (tt0) REVERT: 0a 60 PHE cc_start: 0.8008 (m-10) cc_final: 0.7716 (m-10) REVERT: 0a 62 TYR cc_start: 0.6828 (p90) cc_final: 0.6426 (p90) REVERT: 0a 100 TYR cc_start: 0.8055 (t80) cc_final: 0.7639 (t80) REVERT: 0a 143 GLU cc_start: 0.7877 (tp30) cc_final: 0.7134 (tp30) REVERT: 0a 145 LYS cc_start: 0.8835 (tmtt) cc_final: 0.8594 (tmtt) REVERT: 0a 160 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8437 (mp) REVERT: 0a 172 LYS cc_start: 0.8649 (mmtt) cc_final: 0.8389 (mmmm) REVERT: 0a 177 GLN cc_start: 0.8628 (mt0) cc_final: 0.8371 (mt0) REVERT: 0a 201 THR cc_start: 0.9070 (m) cc_final: 0.8729 (p) REVERT: 0a 205 TYR cc_start: 0.8036 (t80) cc_final: 0.7820 (t80) REVERT: 0a 213 GLN cc_start: 0.8810 (tp40) cc_final: 0.8164 (tp40) REVERT: 0a 219 ASN cc_start: 0.8168 (m-40) cc_final: 0.7910 (t0) REVERT: 0a 220 GLU cc_start: 0.8333 (mt-10) cc_final: 0.8062 (mt-10) REVERT: 0a 222 MET cc_start: 0.7823 (mmp) cc_final: 0.7248 (mmp) REVERT: 0a 249 GLN cc_start: 0.8114 (tt0) cc_final: 0.7824 (tt0) REVERT: 0a 257 PHE cc_start: 0.7664 (m-10) cc_final: 0.7312 (m-10) REVERT: 0b 10 ARG cc_start: 0.8070 (mtt180) cc_final: 0.7723 (mtt180) REVERT: 0b 16 GLN cc_start: 0.8450 (mm110) cc_final: 0.8225 (mm110) REVERT: 0b 22 ARG cc_start: 0.8301 (mtm-85) cc_final: 0.8098 (mtm-85) REVERT: 0b 29 ASN cc_start: 0.8285 (m-40) cc_final: 0.8003 (m-40) REVERT: 0b 34 LEU cc_start: 0.8153 (mt) cc_final: 0.7905 (mt) REVERT: 0b 38 LEU cc_start: 0.7867 (mt) cc_final: 0.7573 (mt) REVERT: 0b 40 GLU cc_start: 0.6346 (tp30) cc_final: 0.5938 (tp30) REVERT: 0b 43 ASN cc_start: 0.7690 (m-40) cc_final: 0.7457 (m-40) REVERT: 0b 87 TYR cc_start: 0.6703 (m-10) cc_final: 0.6412 (m-10) REVERT: 0b 100 TYR cc_start: 0.7954 (t80) cc_final: 0.7403 (t80) REVERT: 0b 136 LEU cc_start: 0.9153 (tp) cc_final: 0.8715 (tp) REVERT: 0b 140 GLU cc_start: 0.8290 (mm-30) cc_final: 0.7735 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7952 (tp30) cc_final: 0.7101 (tp30) REVERT: 0b 146 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8173 (mm-30) REVERT: 0b 153 ASN cc_start: 0.8599 (m-40) cc_final: 0.8388 (p0) REVERT: 0b 172 LYS cc_start: 0.8598 (mmtt) cc_final: 0.8256 (mmtt) REVERT: 0b 173 GLN cc_start: 0.8410 (mm-40) cc_final: 0.8143 (mm110) REVERT: 0b 209 LYS cc_start: 0.8654 (mmtt) cc_final: 0.8082 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9055 (tttp) cc_final: 0.8422 (tppt) REVERT: 0b 219 ASN cc_start: 0.8176 (m-40) cc_final: 0.7806 (t0) REVERT: 0b 249 GLN cc_start: 0.8051 (tt0) cc_final: 0.7700 (tt0) REVERT: 0b 257 PHE cc_start: 0.7651 (m-10) cc_final: 0.7420 (m-80) REVERT: 0c 12 ILE cc_start: 0.7644 (tp) cc_final: 0.7184 (tp) REVERT: 0c 14 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7806 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8393 (mm-40) cc_final: 0.7820 (mm-40) REVERT: 0c 23 TRP cc_start: 0.8075 (m100) cc_final: 0.7718 (m100) REVERT: 0c 38 LEU cc_start: 0.8013 (mt) cc_final: 0.7647 (mt) REVERT: 0c 40 GLU cc_start: 0.6464 (tp30) cc_final: 0.5834 (tp30) REVERT: 0c 43 ASN cc_start: 0.7732 (m-40) cc_final: 0.7476 (m-40) REVERT: 0c 52 PHE cc_start: 0.7916 (t80) cc_final: 0.7464 (t80) REVERT: 0c 54 GLU cc_start: 0.7190 (tt0) cc_final: 0.6896 (tt0) REVERT: 0c 58 HIS cc_start: 0.7703 (m-70) cc_final: 0.7332 (m90) REVERT: 0c 60 PHE cc_start: 0.8074 (m-10) cc_final: 0.7747 (m-10) REVERT: 0c 66 TYR cc_start: 0.6762 (t80) cc_final: 0.6433 (t80) REVERT: 0c 68 ASP cc_start: 0.7772 (t0) cc_final: 0.6509 (t0) REVERT: 0c 100 TYR cc_start: 0.8107 (t80) cc_final: 0.7470 (t80) REVERT: 0c 145 LYS cc_start: 0.8618 (tmtt) cc_final: 0.8112 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8664 (mm-30) cc_final: 0.7657 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8851 (mt) cc_final: 0.8364 (mt) REVERT: 0c 149 SER cc_start: 0.8889 (m) cc_final: 0.8230 (p) REVERT: 0c 152 GLN cc_start: 0.8608 (mt0) cc_final: 0.8017 (mt0) REVERT: 0c 194 ASP cc_start: 0.7952 (m-30) cc_final: 0.7716 (m-30) REVERT: 0c 199 PHE cc_start: 0.8722 (t80) cc_final: 0.8451 (t80) REVERT: 0c 205 TYR cc_start: 0.7784 (t80) cc_final: 0.7253 (t80) REVERT: 0c 211 ASN cc_start: 0.8877 (t0) cc_final: 0.8444 (t0) REVERT: 0c 219 ASN cc_start: 0.7858 (m-40) cc_final: 0.7575 (t0) REVERT: 0c 249 GLN cc_start: 0.8060 (tt0) cc_final: 0.7461 (tt0) REVERT: 0c 257 PHE cc_start: 0.7448 (m-10) cc_final: 0.7232 (m-80) REVERT: 0d 13 ASN cc_start: 0.8007 (m-40) cc_final: 0.6420 (m-40) REVERT: 0d 14 GLU cc_start: 0.8260 (mm-30) cc_final: 0.7902 (mm-30) REVERT: 0d 29 ASN cc_start: 0.8300 (m-40) cc_final: 0.7995 (m-40) REVERT: 0d 38 LEU cc_start: 0.8201 (mt) cc_final: 0.7852 (mt) REVERT: 0d 54 GLU cc_start: 0.6962 (tt0) cc_final: 0.6672 (tt0) REVERT: 0d 60 PHE cc_start: 0.7994 (m-10) cc_final: 0.7713 (m-10) REVERT: 0d 62 TYR cc_start: 0.6930 (p90) cc_final: 0.6513 (p90) REVERT: 0d 68 ASP cc_start: 0.7879 (t0) cc_final: 0.7319 (t0) REVERT: 0d 100 TYR cc_start: 0.7975 (t80) cc_final: 0.7396 (t80) REVERT: 0d 135 GLU cc_start: 0.8170 (tm-30) cc_final: 0.7815 (tm-30) REVERT: 0d 143 GLU cc_start: 0.7888 (tp30) cc_final: 0.7141 (tp30) REVERT: 0d 162 ARG cc_start: 0.8021 (mtt-85) cc_final: 0.7647 (mtt-85) REVERT: 0d 172 LYS cc_start: 0.8681 (mmtt) cc_final: 0.8416 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8631 (mt0) cc_final: 0.8371 (mt0) REVERT: 0d 201 THR cc_start: 0.9071 (m) cc_final: 0.8708 (p) REVERT: 0d 213 GLN cc_start: 0.8809 (tp40) cc_final: 0.8162 (tp40) REVERT: 0d 219 ASN cc_start: 0.8173 (m-40) cc_final: 0.7924 (t0) REVERT: 0d 220 GLU cc_start: 0.8308 (mt-10) cc_final: 0.8033 (mt-10) REVERT: 0d 222 MET cc_start: 0.7824 (mmp) cc_final: 0.7365 (mmp) REVERT: 0d 249 GLN cc_start: 0.8071 (tt0) cc_final: 0.7755 (tt0) REVERT: 0d 257 PHE cc_start: 0.7649 (m-10) cc_final: 0.7273 (m-10) REVERT: 0e 10 ARG cc_start: 0.8173 (mtt180) cc_final: 0.7745 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8286 (mm) cc_final: 0.8009 (mm) REVERT: 0e 16 GLN cc_start: 0.8484 (mm110) cc_final: 0.8220 (mm110) REVERT: 0e 34 LEU cc_start: 0.8121 (mt) cc_final: 0.7901 (mt) REVERT: 0e 38 LEU cc_start: 0.8001 (mt) cc_final: 0.7666 (mt) REVERT: 0e 43 ASN cc_start: 0.7665 (m-40) cc_final: 0.7450 (m-40) REVERT: 0e 66 TYR cc_start: 0.7238 (t80) cc_final: 0.6815 (t80) REVERT: 0e 68 ASP cc_start: 0.8007 (t0) cc_final: 0.7081 (t0) REVERT: 0e 87 TYR cc_start: 0.6544 (m-10) cc_final: 0.6279 (m-10) REVERT: 0e 100 TYR cc_start: 0.7861 (t80) cc_final: 0.7332 (t80) REVERT: 0e 104 PHE cc_start: 0.4700 (m-10) cc_final: 0.4455 (m-10) REVERT: 0e 143 GLU cc_start: 0.7962 (tp30) cc_final: 0.7141 (tp30) REVERT: 0e 146 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8223 (mm-30) REVERT: 0e 153 ASN cc_start: 0.8639 (m-40) cc_final: 0.8422 (p0) REVERT: 0e 172 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8298 (mmtt) REVERT: 0e 201 THR cc_start: 0.9070 (m) cc_final: 0.8745 (p) REVERT: 0e 209 LYS cc_start: 0.8657 (mmtt) cc_final: 0.8111 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8916 (t160) cc_final: 0.8680 (t0) REVERT: 0e 214 LYS cc_start: 0.9063 (tttp) cc_final: 0.8410 (tppt) REVERT: 0e 219 ASN cc_start: 0.8022 (m-40) cc_final: 0.7746 (t0) REVERT: 0e 249 GLN cc_start: 0.7861 (tt0) cc_final: 0.7546 (tt0) REVERT: 0e 250 ILE cc_start: 0.7801 (mt) cc_final: 0.7560 (tp) REVERT: 0e 257 PHE cc_start: 0.7730 (m-10) cc_final: 0.7484 (m-80) REVERT: 0f 12 ILE cc_start: 0.7676 (tp) cc_final: 0.7198 (tp) REVERT: 0f 14 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7779 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8437 (mm110) cc_final: 0.8020 (mm110) REVERT: 0f 23 TRP cc_start: 0.8060 (m100) cc_final: 0.7708 (m100) REVERT: 0f 38 LEU cc_start: 0.8098 (mt) cc_final: 0.7748 (mt) REVERT: 0f 40 GLU cc_start: 0.6445 (tp30) cc_final: 0.5820 (tp30) REVERT: 0f 43 ASN cc_start: 0.7533 (m-40) cc_final: 0.7294 (m-40) REVERT: 0f 52 PHE cc_start: 0.8023 (t80) cc_final: 0.7568 (t80) REVERT: 0f 54 GLU cc_start: 0.7137 (tt0) cc_final: 0.6826 (tt0) REVERT: 0f 58 HIS cc_start: 0.7669 (m-70) cc_final: 0.7303 (m90) REVERT: 0f 60 PHE cc_start: 0.8009 (m-10) cc_final: 0.7676 (m-10) REVERT: 0f 66 TYR cc_start: 0.6764 (t80) cc_final: 0.6425 (t80) REVERT: 0f 68 ASP cc_start: 0.7777 (t0) cc_final: 0.6505 (t0) REVERT: 0f 100 TYR cc_start: 0.8042 (t80) cc_final: 0.7438 (t80) REVERT: 0f 145 LYS cc_start: 0.8722 (tmtt) cc_final: 0.8468 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8204 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8880 (mt) cc_final: 0.8406 (mt) REVERT: 0f 149 SER cc_start: 0.8900 (m) cc_final: 0.8321 (p) REVERT: 0f 152 GLN cc_start: 0.8537 (mt0) cc_final: 0.7997 (mt0) REVERT: 0f 173 GLN cc_start: 0.8426 (mm-40) cc_final: 0.8174 (mm110) REVERT: 0f 177 GLN cc_start: 0.8467 (mt0) cc_final: 0.7706 (mm-40) REVERT: 0f 194 ASP cc_start: 0.7950 (m-30) cc_final: 0.7712 (m-30) REVERT: 0f 199 PHE cc_start: 0.8721 (t80) cc_final: 0.8456 (t80) REVERT: 0f 205 TYR cc_start: 0.7801 (t80) cc_final: 0.7230 (t80) REVERT: 0f 211 ASN cc_start: 0.8850 (t0) cc_final: 0.8444 (t0) REVERT: 0f 213 GLN cc_start: 0.8824 (tp40) cc_final: 0.8477 (tp40) REVERT: 0f 219 ASN cc_start: 0.7968 (m-40) cc_final: 0.7634 (t0) REVERT: 0f 228 LYS cc_start: 0.8205 (mttp) cc_final: 0.7944 (mttp) REVERT: 0f 249 GLN cc_start: 0.8052 (tt0) cc_final: 0.7441 (tt0) REVERT: 0f 257 PHE cc_start: 0.7424 (m-10) cc_final: 0.7199 (m-80) REVERT: 0g 10 ARG cc_start: 0.7983 (mtp180) cc_final: 0.7769 (mtp180) REVERT: 0g 18 GLN cc_start: 0.8516 (tt0) cc_final: 0.8218 (tt0) REVERT: 0g 20 ARG cc_start: 0.8303 (mtm-85) cc_final: 0.7989 (mtm-85) REVERT: 0g 29 ASN cc_start: 0.8287 (m-40) cc_final: 0.8014 (m-40) REVERT: 0g 38 LEU cc_start: 0.8180 (mt) cc_final: 0.7851 (mt) REVERT: 0g 54 GLU cc_start: 0.6953 (tt0) cc_final: 0.6669 (tt0) REVERT: 0g 60 PHE cc_start: 0.7998 (m-10) cc_final: 0.7716 (m-10) REVERT: 0g 62 TYR cc_start: 0.6934 (p90) cc_final: 0.6518 (p90) REVERT: 0g 68 ASP cc_start: 0.7877 (t0) cc_final: 0.7312 (t0) REVERT: 0g 100 TYR cc_start: 0.7977 (t80) cc_final: 0.7370 (t80) REVERT: 0g 143 GLU cc_start: 0.7822 (tp30) cc_final: 0.7089 (tp30) REVERT: 0g 145 LYS cc_start: 0.8838 (tmtt) cc_final: 0.8592 (tmtt) REVERT: 0g 160 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8437 (mp) REVERT: 0g 172 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8391 (mmmm) REVERT: 0g 177 GLN cc_start: 0.8631 (mt0) cc_final: 0.8377 (mt0) REVERT: 0g 201 THR cc_start: 0.9071 (m) cc_final: 0.8726 (p) REVERT: 0g 213 GLN cc_start: 0.8726 (tp40) cc_final: 0.8179 (tp40) REVERT: 0g 219 ASN cc_start: 0.8170 (m-40) cc_final: 0.7899 (t0) REVERT: 0g 220 GLU cc_start: 0.8343 (mt-10) cc_final: 0.8062 (mt-10) REVERT: 0g 222 MET cc_start: 0.7849 (mmp) cc_final: 0.7356 (mmp) REVERT: 0g 249 GLN cc_start: 0.8074 (tt0) cc_final: 0.7781 (tt0) REVERT: 0g 257 PHE cc_start: 0.7509 (m-10) cc_final: 0.7157 (m-10) REVERT: 0h 10 ARG cc_start: 0.7756 (mtt180) cc_final: 0.7112 (mtt180) REVERT: 0h 29 ASN cc_start: 0.8281 (m-40) cc_final: 0.8002 (m-40) REVERT: 0h 34 LEU cc_start: 0.8158 (mt) cc_final: 0.7914 (mt) REVERT: 0h 38 LEU cc_start: 0.7891 (mt) cc_final: 0.7595 (mt) REVERT: 0h 40 GLU cc_start: 0.6382 (tp30) cc_final: 0.5983 (tp30) REVERT: 0h 43 ASN cc_start: 0.7692 (m-40) cc_final: 0.7456 (m-40) REVERT: 0h 87 TYR cc_start: 0.6752 (m-10) cc_final: 0.6463 (m-10) REVERT: 0h 100 TYR cc_start: 0.7944 (t80) cc_final: 0.7363 (t80) REVERT: 0h 136 LEU cc_start: 0.9143 (tp) cc_final: 0.8760 (tp) REVERT: 0h 140 GLU cc_start: 0.8286 (mm-30) cc_final: 0.7781 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7952 (tp30) cc_final: 0.7099 (tp30) REVERT: 0h 146 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8168 (mm-30) REVERT: 0h 153 ASN cc_start: 0.8627 (m-40) cc_final: 0.8410 (p0) REVERT: 0h 172 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8234 (mmtt) REVERT: 0h 173 GLN cc_start: 0.8462 (mm-40) cc_final: 0.8192 (mm110) REVERT: 0h 199 PHE cc_start: 0.8767 (t80) cc_final: 0.8563 (t80) REVERT: 0h 209 LYS cc_start: 0.8657 (mmtt) cc_final: 0.8082 (mmtt) REVERT: 0h 219 ASN cc_start: 0.8188 (m-40) cc_final: 0.7812 (t0) REVERT: 0h 249 GLN cc_start: 0.8002 (tt0) cc_final: 0.7704 (tt0) REVERT: 0h 257 PHE cc_start: 0.7572 (m-10) cc_final: 0.7348 (m-80) REVERT: 0i 12 ILE cc_start: 0.7660 (tp) cc_final: 0.7226 (tp) REVERT: 0i 14 GLU cc_start: 0.8387 (mm-30) cc_final: 0.8130 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8403 (mm110) cc_final: 0.7850 (mm110) REVERT: 0i 23 TRP cc_start: 0.8080 (m100) cc_final: 0.7669 (m100) REVERT: 0i 38 LEU cc_start: 0.8089 (mt) cc_final: 0.7741 (mt) REVERT: 0i 40 GLU cc_start: 0.6454 (tp30) cc_final: 0.5820 (tp30) REVERT: 0i 43 ASN cc_start: 0.7534 (m-40) cc_final: 0.7299 (m-40) REVERT: 0i 52 PHE cc_start: 0.7920 (t80) cc_final: 0.7457 (t80) REVERT: 0i 54 GLU cc_start: 0.7174 (tt0) cc_final: 0.6912 (tt0) REVERT: 0i 57 ILE cc_start: 0.8152 (mt) cc_final: 0.7907 (tp) REVERT: 0i 58 HIS cc_start: 0.7565 (m-70) cc_final: 0.7202 (m90) REVERT: 0i 60 PHE cc_start: 0.8080 (m-10) cc_final: 0.7767 (m-10) REVERT: 0i 66 TYR cc_start: 0.6760 (t80) cc_final: 0.6423 (t80) REVERT: 0i 68 ASP cc_start: 0.7751 (t0) cc_final: 0.6334 (t0) REVERT: 0i 100 TYR cc_start: 0.8085 (t80) cc_final: 0.7499 (t80) REVERT: 0i 144 LEU cc_start: 0.8903 (mt) cc_final: 0.8562 (mt) REVERT: 0i 145 LYS cc_start: 0.8607 (tmtt) cc_final: 0.8240 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8648 (mm-30) cc_final: 0.7865 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8847 (mt) cc_final: 0.8358 (mt) REVERT: 0i 149 SER cc_start: 0.8881 (m) cc_final: 0.8249 (p) REVERT: 0i 152 GLN cc_start: 0.8614 (mt0) cc_final: 0.8007 (mt0) REVERT: 0i 194 ASP cc_start: 0.7955 (m-30) cc_final: 0.7716 (m-30) REVERT: 0i 199 PHE cc_start: 0.8717 (t80) cc_final: 0.8451 (t80) REVERT: 0i 205 TYR cc_start: 0.7769 (t80) cc_final: 0.7237 (t80) REVERT: 0i 211 ASN cc_start: 0.8939 (t0) cc_final: 0.8494 (t0) REVERT: 0i 217 VAL cc_start: 0.8937 (t) cc_final: 0.8698 (p) REVERT: 0i 219 ASN cc_start: 0.8022 (m-40) cc_final: 0.7705 (t0) REVERT: 0i 220 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7827 (mt-10) REVERT: 0i 249 GLN cc_start: 0.8061 (tt0) cc_final: 0.7456 (tt0) REVERT: 0i 257 PHE cc_start: 0.7430 (m-10) cc_final: 0.7203 (m-80) REVERT: 0j 14 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7875 (mm-30) REVERT: 0j 18 GLN cc_start: 0.8512 (tt0) cc_final: 0.8262 (tt0) REVERT: 0j 22 ARG cc_start: 0.8292 (mtp180) cc_final: 0.8072 (mtp180) REVERT: 0j 29 ASN cc_start: 0.8284 (m-40) cc_final: 0.8004 (m-40) REVERT: 0j 38 LEU cc_start: 0.8183 (mt) cc_final: 0.7838 (mt) REVERT: 0j 54 GLU cc_start: 0.6941 (tt0) cc_final: 0.6671 (tt0) REVERT: 0j 60 PHE cc_start: 0.7990 (m-10) cc_final: 0.7693 (m-10) REVERT: 0j 62 TYR cc_start: 0.6840 (p90) cc_final: 0.6441 (p90) REVERT: 0j 68 ASP cc_start: 0.7881 (t0) cc_final: 0.6440 (t0) REVERT: 0j 100 TYR cc_start: 0.8055 (t80) cc_final: 0.7612 (t80) REVERT: 0j 104 PHE cc_start: 0.4684 (m-10) cc_final: 0.4433 (m-80) REVERT: 0j 143 GLU cc_start: 0.7896 (tp30) cc_final: 0.7124 (tp30) REVERT: 0j 160 LEU cc_start: 0.8708 (mm) cc_final: 0.8451 (mp) REVERT: 0j 172 LYS cc_start: 0.8634 (mmtt) cc_final: 0.8384 (mmmm) REVERT: 0j 177 GLN cc_start: 0.8626 (mt0) cc_final: 0.8374 (mt0) REVERT: 0j 201 THR cc_start: 0.9063 (m) cc_final: 0.8696 (p) REVERT: 0j 213 GLN cc_start: 0.8812 (tp40) cc_final: 0.8164 (tp40) REVERT: 0j 219 ASN cc_start: 0.8156 (m-40) cc_final: 0.7905 (t0) REVERT: 0j 220 GLU cc_start: 0.8331 (mt-10) cc_final: 0.8058 (mt-10) REVERT: 0j 222 MET cc_start: 0.7851 (mmp) cc_final: 0.7352 (mmp) REVERT: 0j 249 GLN cc_start: 0.8116 (tt0) cc_final: 0.7862 (tt0) REVERT: 0j 257 PHE cc_start: 0.7510 (m-10) cc_final: 0.7161 (m-10) REVERT: 0k 10 ARG cc_start: 0.7738 (mtt180) cc_final: 0.7136 (mtt180) REVERT: 0k 29 ASN cc_start: 0.8288 (m-40) cc_final: 0.8005 (m-40) REVERT: 0k 38 LEU cc_start: 0.7869 (mt) cc_final: 0.7552 (mt) REVERT: 0k 39 PHE cc_start: 0.6652 (m-10) cc_final: 0.6391 (m-10) REVERT: 0k 40 GLU cc_start: 0.6347 (tp30) cc_final: 0.5936 (tp30) REVERT: 0k 43 ASN cc_start: 0.7692 (m-40) cc_final: 0.7457 (m-40) REVERT: 0k 87 TYR cc_start: 0.6715 (m-10) cc_final: 0.6436 (m-10) REVERT: 0k 100 TYR cc_start: 0.7940 (t80) cc_final: 0.7374 (t80) REVERT: 0k 136 LEU cc_start: 0.9146 (tp) cc_final: 0.8693 (tp) REVERT: 0k 140 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7783 (mm-30) REVERT: 0k 143 GLU cc_start: 0.8021 (tp30) cc_final: 0.7196 (tp30) REVERT: 0k 146 GLU cc_start: 0.8521 (mm-30) cc_final: 0.8180 (mm-30) REVERT: 0k 153 ASN cc_start: 0.8625 (m-40) cc_final: 0.8411 (p0) REVERT: 0k 173 GLN cc_start: 0.8467 (mm-40) cc_final: 0.8221 (mm110) REVERT: 0k 209 LYS cc_start: 0.8631 (mmtt) cc_final: 0.8101 (mmtt) REVERT: 0k 214 LYS cc_start: 0.9064 (tttp) cc_final: 0.8435 (tppt) REVERT: 0k 219 ASN cc_start: 0.8172 (m-40) cc_final: 0.7806 (t0) REVERT: 0k 249 GLN cc_start: 0.8006 (tt0) cc_final: 0.7685 (tt0) REVERT: 0k 257 PHE cc_start: 0.7570 (m-10) cc_final: 0.7303 (m-80) REVERT: 0l 12 ILE cc_start: 0.7675 (tp) cc_final: 0.7242 (tp) REVERT: 0l 14 GLU cc_start: 0.8302 (mm-30) cc_final: 0.7791 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8419 (mm110) cc_final: 0.7875 (mm110) REVERT: 0l 23 TRP cc_start: 0.8078 (m100) cc_final: 0.7638 (m100) REVERT: 0l 38 LEU cc_start: 0.8022 (mt) cc_final: 0.7654 (mt) REVERT: 0l 40 GLU cc_start: 0.6467 (tp30) cc_final: 0.5847 (tp30) REVERT: 0l 43 ASN cc_start: 0.7763 (m-40) cc_final: 0.7491 (m-40) REVERT: 0l 52 PHE cc_start: 0.7917 (t80) cc_final: 0.7482 (t80) REVERT: 0l 54 GLU cc_start: 0.7199 (tt0) cc_final: 0.6900 (tt0) REVERT: 0l 58 HIS cc_start: 0.7705 (m-70) cc_final: 0.7338 (m90) REVERT: 0l 60 PHE cc_start: 0.8072 (m-10) cc_final: 0.7750 (m-10) REVERT: 0l 66 TYR cc_start: 0.6763 (t80) cc_final: 0.6444 (t80) REVERT: 0l 68 ASP cc_start: 0.7778 (t0) cc_final: 0.6526 (t0) REVERT: 0l 100 TYR cc_start: 0.8103 (t80) cc_final: 0.7467 (t80) REVERT: 0l 144 LEU cc_start: 0.8897 (mt) cc_final: 0.8592 (mt) REVERT: 0l 145 LYS cc_start: 0.8597 (tmtt) cc_final: 0.8237 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8663 (mm-30) cc_final: 0.7846 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8845 (mt) cc_final: 0.8353 (mt) REVERT: 0l 149 SER cc_start: 0.8879 (m) cc_final: 0.8242 (p) REVERT: 0l 152 GLN cc_start: 0.8611 (mt0) cc_final: 0.8007 (mt0) REVERT: 0l 194 ASP cc_start: 0.7949 (m-30) cc_final: 0.7711 (m-30) REVERT: 0l 199 PHE cc_start: 0.8718 (t80) cc_final: 0.8455 (t80) REVERT: 0l 205 TYR cc_start: 0.7770 (t80) cc_final: 0.7244 (t80) REVERT: 0l 211 ASN cc_start: 0.8940 (t0) cc_final: 0.8498 (t0) REVERT: 0l 217 VAL cc_start: 0.8924 (t) cc_final: 0.8683 (p) REVERT: 0l 219 ASN cc_start: 0.8018 (m-40) cc_final: 0.7695 (t0) REVERT: 0l 220 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7852 (mt-10) REVERT: 0l 249 GLN cc_start: 0.8088 (tt0) cc_final: 0.7420 (tt0) REVERT: 0l 257 PHE cc_start: 0.7439 (m-10) cc_final: 0.7196 (m-80) REVERT: 0A 9 ARG cc_start: 0.8076 (tmt90) cc_final: 0.7340 (ttt180) REVERT: 0A 13 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7230 (mp0) REVERT: 0A 30 LYS cc_start: 0.9254 (mmtt) cc_final: 0.9053 (mtpp) REVERT: 0A 61 MET cc_start: 0.7589 (mmm) cc_final: 0.7197 (mmm) REVERT: 0A 64 ILE cc_start: 0.8853 (pt) cc_final: 0.8602 (pt) REVERT: 0A 77 GLU cc_start: 0.8216 (tt0) cc_final: 0.7653 (tm-30) REVERT: 0A 79 TRP cc_start: 0.9336 (t60) cc_final: 0.8686 (t60) REVERT: 0A 81 MET cc_start: 0.8244 (ttt) cc_final: 0.8019 (ttt) REVERT: 0A 166 ASP cc_start: 0.6931 (OUTLIER) cc_final: 0.6517 (m-30) REVERT: 0A 268 MET cc_start: 0.7522 (mtm) cc_final: 0.7279 (mtm) REVERT: 0A 292 VAL cc_start: 0.9202 (t) cc_final: 0.8929 (m) REVERT: 0B 9 ARG cc_start: 0.7858 (tmt90) cc_final: 0.7031 (ttt180) REVERT: 0B 10 THR cc_start: 0.8882 (OUTLIER) cc_final: 0.8479 (p) REVERT: 0B 11 TYR cc_start: 0.9069 (t80) cc_final: 0.8725 (t80) REVERT: 0B 13 GLU cc_start: 0.7389 (mt-10) cc_final: 0.7160 (mt-10) REVERT: 0B 19 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6004 (mp0) REVERT: 0B 26 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7600 (mt-10) REVERT: 0B 27 LYS cc_start: 0.9599 (OUTLIER) cc_final: 0.9372 (ttmm) REVERT: 0B 30 LYS cc_start: 0.9176 (mmmm) cc_final: 0.8615 (mtpp) REVERT: 0B 38 PHE cc_start: 0.7676 (m-10) cc_final: 0.6408 (m-10) REVERT: 0B 45 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8095 (mm-30) REVERT: 0B 63 GLU cc_start: 0.7634 (mp0) cc_final: 0.7394 (mp0) REVERT: 0B 77 GLU cc_start: 0.8036 (tt0) cc_final: 0.7493 (tt0) REVERT: 0B 79 TRP cc_start: 0.9340 (t60) cc_final: 0.8751 (t60) REVERT: 0B 161 ASP cc_start: 0.5770 (t0) cc_final: 0.5421 (t0) REVERT: 0B 212 THR cc_start: 0.8723 (m) cc_final: 0.8400 (p) REVERT: 0B 272 GLU cc_start: 0.7729 (tp30) cc_final: 0.7499 (tp30) REVERT: 0B 280 ARG cc_start: 0.8127 (ttt180) cc_final: 0.7643 (mtp85) REVERT: 0C 10 THR cc_start: 0.8565 (m) cc_final: 0.8267 (p) REVERT: 0C 13 GLU cc_start: 0.7812 (mp0) cc_final: 0.7330 (mp0) REVERT: 0C 14 MET cc_start: 0.8693 (tmm) cc_final: 0.8126 (tmm) REVERT: 0C 17 GLN cc_start: 0.7952 (mt0) cc_final: 0.7505 (mt0) REVERT: 0C 27 LYS cc_start: 0.9513 (mttt) cc_final: 0.9017 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9271 (mmtt) cc_final: 0.8998 (mtpp) REVERT: 0C 38 PHE cc_start: 0.7327 (m-10) cc_final: 0.6771 (m-10) REVERT: 0C 62 ARG cc_start: 0.8947 (tpt-90) cc_final: 0.8580 (ttt90) REVERT: 0C 71 LEU cc_start: 0.8441 (tp) cc_final: 0.8080 (tp) REVERT: 0C 89 LYS cc_start: 0.8964 (mmmm) cc_final: 0.8643 (mmmm) REVERT: 0C 167 LEU cc_start: 0.6734 (mt) cc_final: 0.6448 (mt) REVERT: 0C 212 THR cc_start: 0.8788 (m) cc_final: 0.8498 (p) REVERT: 0C 249 ASP cc_start: 0.8592 (p0) cc_final: 0.8117 (p0) REVERT: 0C 268 MET cc_start: 0.7728 (mtm) cc_final: 0.7416 (mtm) REVERT: 0C 292 VAL cc_start: 0.9097 (t) cc_final: 0.8743 (m) REVERT: 0D 8 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.7978 (mp) REVERT: 0D 10 THR cc_start: 0.8694 (OUTLIER) cc_final: 0.8257 (p) REVERT: 0D 14 MET cc_start: 0.8833 (tmm) cc_final: 0.8393 (tmm) REVERT: 0D 38 PHE cc_start: 0.7820 (m-10) cc_final: 0.7617 (m-10) REVERT: 0D 61 MET cc_start: 0.7998 (mmm) cc_final: 0.7760 (mmp) REVERT: 0D 73 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8311 (mmmm) REVERT: 0D 77 GLU cc_start: 0.8251 (tt0) cc_final: 0.7496 (tm-30) REVERT: 0D 79 TRP cc_start: 0.9331 (t60) cc_final: 0.8662 (t60) REVERT: 0D 84 MET cc_start: 0.8613 (mmm) cc_final: 0.8256 (mmm) REVERT: 0D 161 ASP cc_start: 0.6230 (t0) cc_final: 0.5633 (t0) REVERT: 0D 268 MET cc_start: 0.7563 (mtm) cc_final: 0.7307 (mtm) REVERT: 0D 287 GLU cc_start: 0.7931 (pt0) cc_final: 0.7617 (pt0) REVERT: 0D 292 VAL cc_start: 0.9191 (t) cc_final: 0.8873 (m) REVERT: 0E 9 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.6984 (ttm170) REVERT: 0E 10 THR cc_start: 0.8572 (m) cc_final: 0.8283 (p) REVERT: 0E 13 GLU cc_start: 0.8009 (mp0) cc_final: 0.6945 (mp0) REVERT: 0E 14 MET cc_start: 0.8677 (tmm) cc_final: 0.8117 (tmm) REVERT: 0E 17 GLN cc_start: 0.7910 (mt0) cc_final: 0.7469 (mt0) REVERT: 0E 26 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.8140 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9428 (mttt) cc_final: 0.9045 (mtmm) REVERT: 0E 30 LYS cc_start: 0.9314 (mmtt) cc_final: 0.8964 (mtpp) REVERT: 0E 32 ARG cc_start: 0.9005 (tmm-80) cc_final: 0.8785 (tmm-80) REVERT: 0E 38 PHE cc_start: 0.7101 (m-10) cc_final: 0.6581 (m-10) REVERT: 0E 62 ARG cc_start: 0.8982 (tpt-90) cc_final: 0.8601 (ttt90) REVERT: 0E 79 TRP cc_start: 0.9303 (t60) cc_final: 0.8513 (t60) REVERT: 0E 92 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7867 (mm-30) REVERT: 0E 163 PHE cc_start: 0.6649 (m-80) cc_final: 0.6287 (m-80) REVERT: 0E 268 MET cc_start: 0.7731 (mtm) cc_final: 0.7439 (mtm) REVERT: 0E 279 GLN cc_start: 0.7384 (mt0) cc_final: 0.7153 (mt0) REVERT: 0E 285 MET cc_start: 0.8222 (mmm) cc_final: 0.6602 (mmm) REVERT: 0E 292 VAL cc_start: 0.9095 (t) cc_final: 0.8736 (m) REVERT: 0F 30 LYS cc_start: 0.9214 (mmtt) cc_final: 0.8996 (mtpp) REVERT: 0F 38 PHE cc_start: 0.7581 (m-10) cc_final: 0.7198 (m-80) REVERT: 0F 63 GLU cc_start: 0.7716 (mp0) cc_final: 0.7403 (mp0) REVERT: 0F 79 TRP cc_start: 0.9370 (t60) cc_final: 0.8547 (t60) REVERT: 0F 81 MET cc_start: 0.8371 (ttt) cc_final: 0.8021 (ttt) REVERT: 0F 163 PHE cc_start: 0.6840 (m-80) cc_final: 0.6241 (m-80) REVERT: 0F 268 MET cc_start: 0.7661 (mtm) cc_final: 0.7439 (mtm) REVERT: 0F 280 ARG cc_start: 0.8000 (ttt180) cc_final: 0.7354 (mtp85) REVERT: 0F 284 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7745 (mt-10) REVERT: 0F 285 MET cc_start: 0.8128 (mmm) cc_final: 0.6993 (mmm) REVERT: 0F 287 GLU cc_start: 0.7969 (pt0) cc_final: 0.7524 (pt0) REVERT: 0F 292 VAL cc_start: 0.9149 (t) cc_final: 0.8843 (m) REVERT: 0G 8 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8059 (mp) REVERT: 0G 10 THR cc_start: 0.8755 (OUTLIER) cc_final: 0.8334 (p) REVERT: 0G 38 PHE cc_start: 0.7877 (m-10) cc_final: 0.6361 (m-10) REVERT: 0G 61 MET cc_start: 0.8053 (mmm) cc_final: 0.7809 (mmp) REVERT: 0G 73 LYS cc_start: 0.8601 (mtmt) cc_final: 0.8306 (mmmm) REVERT: 0G 77 GLU cc_start: 0.8251 (tt0) cc_final: 0.7140 (tt0) REVERT: 0G 79 TRP cc_start: 0.9311 (t60) cc_final: 0.8672 (t60) REVERT: 0G 122 ARG cc_start: 0.7471 (tpp80) cc_final: 0.7108 (tpp80) REVERT: 0G 151 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7962 (tptp) REVERT: 0G 268 MET cc_start: 0.7559 (mtm) cc_final: 0.7287 (mtm) REVERT: 0G 292 VAL cc_start: 0.9202 (t) cc_final: 0.8946 (m) REVERT: 0H 14 MET cc_start: 0.8556 (tmm) cc_final: 0.8276 (tmm) REVERT: 0H 15 TRP cc_start: 0.9071 (m100) cc_final: 0.8417 (m100) REVERT: 0H 28 ILE cc_start: 0.9591 (mt) cc_final: 0.9381 (mm) REVERT: 0H 38 PHE cc_start: 0.7585 (m-10) cc_final: 0.7203 (m-80) REVERT: 0H 75 HIS cc_start: 0.8785 (OUTLIER) cc_final: 0.8151 (m90) REVERT: 0H 79 TRP cc_start: 0.9397 (t60) cc_final: 0.8340 (t60) REVERT: 0H 81 MET cc_start: 0.8397 (ttt) cc_final: 0.8030 (ttt) REVERT: 0H 90 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8904 (mm) REVERT: 0H 161 ASP cc_start: 0.5219 (t0) cc_final: 0.4940 (t0) REVERT: 0H 162 ASN cc_start: 0.5904 (OUTLIER) cc_final: 0.5677 (t0) REVERT: 0H 163 PHE cc_start: 0.7091 (m-80) cc_final: 0.6869 (m-80) REVERT: 0H 201 LYS cc_start: 0.8090 (tptt) cc_final: 0.7811 (tptt) REVERT: 0H 280 ARG cc_start: 0.7972 (ttt180) cc_final: 0.7647 (mtp-110) REVERT: 0H 285 MET cc_start: 0.7951 (mmm) cc_final: 0.6280 (mmm) REVERT: 0H 287 GLU cc_start: 0.7990 (pt0) cc_final: 0.7482 (pt0) REVERT: 0H 292 VAL cc_start: 0.9091 (t) cc_final: 0.8793 (m) REVERT: 0I 13 GLU cc_start: 0.7900 (mp0) cc_final: 0.7416 (mp0) REVERT: 0I 26 GLU cc_start: 0.8256 (tm-30) cc_final: 0.7740 (tm-30) REVERT: 0I 27 LYS cc_start: 0.9466 (mttt) cc_final: 0.8972 (mtmm) REVERT: 0I 28 ILE cc_start: 0.9626 (mm) cc_final: 0.9405 (mm) REVERT: 0I 30 LYS cc_start: 0.9273 (mmtt) cc_final: 0.8835 (mtpp) REVERT: 0I 38 PHE cc_start: 0.7070 (m-10) cc_final: 0.6712 (m-10) REVERT: 0I 62 ARG cc_start: 0.8978 (tpt-90) cc_final: 0.8777 (ttt90) REVERT: 0I 73 LYS cc_start: 0.8707 (OUTLIER) cc_final: 0.8458 (mtpp) REVERT: 0I 198 GLU cc_start: 0.6831 (tt0) cc_final: 0.6168 (tt0) REVERT: 0I 212 THR cc_start: 0.8785 (m) cc_final: 0.8534 (p) REVERT: 0I 268 MET cc_start: 0.7697 (mtm) cc_final: 0.7381 (mtm) REVERT: 0I 287 GLU cc_start: 0.8085 (pt0) cc_final: 0.7802 (pt0) REVERT: 0I 292 VAL cc_start: 0.9121 (t) cc_final: 0.8763 (m) REVERT: 0J 9 ARG cc_start: 0.7935 (ttt180) cc_final: 0.7349 (ttt180) REVERT: 0J 13 GLU cc_start: 0.7416 (mt-10) cc_final: 0.7031 (mt-10) REVERT: 0J 26 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7548 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9517 (mt) cc_final: 0.9311 (mt) REVERT: 0J 38 PHE cc_start: 0.7686 (m-10) cc_final: 0.7204 (m-10) REVERT: 0J 62 ARG cc_start: 0.8605 (ttt180) cc_final: 0.8160 (mtp85) REVERT: 0J 64 ILE cc_start: 0.8976 (pt) cc_final: 0.8679 (pt) REVERT: 0J 73 LYS cc_start: 0.8792 (OUTLIER) cc_final: 0.8492 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9339 (t60) cc_final: 0.7985 (t60) REVERT: 0J 81 MET cc_start: 0.8128 (ttt) cc_final: 0.7878 (ttt) REVERT: 0J 161 ASP cc_start: 0.6498 (t0) cc_final: 0.5960 (t0) REVERT: 0J 268 MET cc_start: 0.7515 (mtm) cc_final: 0.7268 (mtm) REVERT: 0J 285 MET cc_start: 0.8247 (mmm) cc_final: 0.7090 (mmm) REVERT: 0J 286 GLN cc_start: 0.8291 (OUTLIER) cc_final: 0.7559 (mp10) REVERT: 0J 292 VAL cc_start: 0.9195 (t) cc_final: 0.8965 (m) REVERT: 0K 9 ARG cc_start: 0.8318 (ttt-90) cc_final: 0.7749 (ttt-90) REVERT: 0K 13 GLU cc_start: 0.7536 (mt-10) cc_final: 0.7177 (mt-10) REVERT: 0K 19 GLU cc_start: 0.6929 (mt-10) cc_final: 0.6329 (mp0) REVERT: 0K 26 GLU cc_start: 0.8443 (mt-10) cc_final: 0.7721 (mt-10) REVERT: 0K 28 ILE cc_start: 0.9585 (mt) cc_final: 0.9354 (mt) REVERT: 0K 30 LYS cc_start: 0.9181 (mmmm) cc_final: 0.8623 (mtpp) REVERT: 0K 38 PHE cc_start: 0.7094 (m-80) cc_final: 0.5676 (m-10) REVERT: 0K 45 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8093 (mm-30) REVERT: 0K 62 ARG cc_start: 0.9107 (tpt-90) cc_final: 0.8827 (ttt90) REVERT: 0K 75 HIS cc_start: 0.8778 (OUTLIER) cc_final: 0.8365 (m-70) REVERT: 0K 77 GLU cc_start: 0.8001 (tt0) cc_final: 0.7430 (tt0) REVERT: 0K 79 TRP cc_start: 0.9359 (t60) cc_final: 0.8453 (t60) REVERT: 0K 82 ILE cc_start: 0.9258 (mt) cc_final: 0.8976 (tt) REVERT: 0K 162 ASN cc_start: 0.6155 (OUTLIER) cc_final: 0.5899 (t0) REVERT: 0K 268 MET cc_start: 0.7721 (mtm) cc_final: 0.7394 (mtm) REVERT: 0K 270 TYR cc_start: 0.8613 (t80) cc_final: 0.8404 (t80) REVERT: 0K 272 GLU cc_start: 0.7726 (tp30) cc_final: 0.7467 (tp30) REVERT: 0K 285 MET cc_start: 0.8238 (mmm) cc_final: 0.6614 (mmm) REVERT: 0K 287 GLU cc_start: 0.8018 (pt0) cc_final: 0.7582 (pt0) REVERT: 0L 13 GLU cc_start: 0.7739 (mp0) cc_final: 0.7285 (mp0) REVERT: 0L 14 MET cc_start: 0.8730 (tmm) cc_final: 0.8201 (tmm) REVERT: 0L 17 GLN cc_start: 0.7991 (mt0) cc_final: 0.7565 (mt0) REVERT: 0L 27 LYS cc_start: 0.9510 (mttt) cc_final: 0.8812 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9258 (mmtt) cc_final: 0.8612 (mtpp) REVERT: 0L 34 LYS cc_start: 0.9251 (mptt) cc_final: 0.8984 (mppt) REVERT: 0L 38 PHE cc_start: 0.6974 (m-10) cc_final: 0.6330 (m-10) REVERT: 0L 45 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8302 (tp30) REVERT: 0L 62 ARG cc_start: 0.8964 (tpt-90) cc_final: 0.8700 (ttt90) REVERT: 0L 90 LEU cc_start: 0.9031 (mm) cc_final: 0.8823 (mm) REVERT: 0L 122 ARG cc_start: 0.7473 (tpp80) cc_final: 0.7244 (tpp80) REVERT: 0L 161 ASP cc_start: 0.5928 (t0) cc_final: 0.5487 (t0) REVERT: 0L 163 PHE cc_start: 0.7000 (m-80) cc_final: 0.6522 (m-80) REVERT: 0L 200 LYS cc_start: 0.7697 (OUTLIER) cc_final: 0.7011 (mmtm) REVERT: 0L 249 ASP cc_start: 0.8545 (p0) cc_final: 0.8182 (p0) REVERT: 0L 268 MET cc_start: 0.7735 (mtm) cc_final: 0.7431 (mtm) REVERT: 0L 287 GLU cc_start: 0.8017 (pt0) cc_final: 0.7708 (pt0) REVERT: 0L 292 VAL cc_start: 0.9119 (t) cc_final: 0.8731 (m) REVERT: A 27 THR cc_start: 0.8724 (m) cc_final: 0.8179 (p) REVERT: A 35 LEU cc_start: 0.8956 (mt) cc_final: 0.8600 (mt) REVERT: B 20 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7535 (tt) REVERT: B 38 LYS cc_start: 0.8680 (ttmm) cc_final: 0.8399 (tttm) REVERT: B 41 LYS cc_start: 0.9130 (mttt) cc_final: 0.8735 (mttt) REVERT: B 61 ASN cc_start: 0.7180 (m-40) cc_final: 0.6938 (m110) REVERT: C 21 TYR cc_start: 0.8685 (t80) cc_final: 0.8299 (t80) REVERT: C 29 PHE cc_start: 0.7860 (m-10) cc_final: 0.7660 (m-10) REVERT: C 38 LYS cc_start: 0.8648 (tptt) cc_final: 0.8289 (tptt) REVERT: C 48 GLU cc_start: 0.7724 (tt0) cc_final: 0.7146 (tp30) REVERT: C 64 MET cc_start: 0.5344 (mtt) cc_final: 0.5102 (mtt) REVERT: D 38 LYS cc_start: 0.8775 (mttm) cc_final: 0.8397 (mtpt) REVERT: D 41 LYS cc_start: 0.8398 (mtmm) cc_final: 0.8044 (mtmm) REVERT: D 43 ILE cc_start: 0.8696 (mt) cc_final: 0.8462 (mt) REVERT: E 16 MET cc_start: 0.7464 (mmp) cc_final: 0.7196 (mmp) REVERT: E 37 GLU cc_start: 0.7671 (pm20) cc_final: 0.6978 (pm20) REVERT: E 38 LYS cc_start: 0.8565 (ttmm) cc_final: 0.7966 (tttm) REVERT: E 41 LYS cc_start: 0.9109 (mttt) cc_final: 0.8844 (mttt) REVERT: E 48 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7712 (pm20) REVERT: E 58 GLU cc_start: 0.8802 (tp30) cc_final: 0.8577 (tp30) REVERT: F 21 TYR cc_start: 0.8471 (t80) cc_final: 0.7961 (t80) REVERT: F 22 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7836 (mm-30) REVERT: F 34 THR cc_start: 0.8486 (p) cc_final: 0.8239 (t) REVERT: F 42 ILE cc_start: 0.9181 (OUTLIER) cc_final: 0.8898 (mm) REVERT: F 45 TYR cc_start: 0.8689 (t80) cc_final: 0.7676 (t80) REVERT: F 48 GLU cc_start: 0.7819 (tt0) cc_final: 0.6890 (tp30) REVERT: F 51 LYS cc_start: 0.8583 (ttpp) cc_final: 0.8172 (ttpp) REVERT: F 60 TRP cc_start: 0.5221 (m-10) cc_final: 0.4050 (m-10) REVERT: F 61 ASN cc_start: 0.7453 (m110) cc_final: 0.7141 (m110) REVERT: G 35 LEU cc_start: 0.8983 (mt) cc_final: 0.7839 (mt) REVERT: G 38 LYS cc_start: 0.8634 (mttt) cc_final: 0.8379 (mttp) REVERT: G 39 MET cc_start: 0.7986 (mmm) cc_final: 0.7492 (mmm) REVERT: G 41 LYS cc_start: 0.8698 (ttpt) cc_final: 0.8444 (ptpp) REVERT: G 43 ILE cc_start: 0.8731 (mt) cc_final: 0.8495 (mt) REVERT: H 37 GLU cc_start: 0.8061 (mp0) cc_final: 0.7701 (mp0) REVERT: H 38 LYS cc_start: 0.8285 (tttm) cc_final: 0.7795 (tttm) REVERT: H 39 MET cc_start: 0.8327 (ttp) cc_final: 0.7068 (ttp) REVERT: H 41 LYS cc_start: 0.9097 (mttt) cc_final: 0.8710 (mttt) REVERT: H 45 TYR cc_start: 0.7743 (t80) cc_final: 0.7004 (t80) REVERT: H 48 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7650 (pm20) REVERT: H 54 ASN cc_start: 0.7428 (m-40) cc_final: 0.7150 (m-40) REVERT: H 64 MET cc_start: 0.5597 (mtm) cc_final: 0.5238 (tpp) REVERT: I 17 MET cc_start: 0.8387 (mmp) cc_final: 0.8068 (mmp) REVERT: I 22 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7699 (mt-10) REVERT: I 37 GLU cc_start: 0.7673 (tm-30) cc_final: 0.7411 (tm-30) REVERT: I 48 GLU cc_start: 0.7901 (tt0) cc_final: 0.6825 (tp30) REVERT: I 55 GLU cc_start: 0.8414 (mt-10) cc_final: 0.7908 (mt-10) REVERT: I 64 MET cc_start: 0.6142 (mtt) cc_final: 0.5604 (ptp) REVERT: J 27 THR cc_start: 0.8771 (m) cc_final: 0.8236 (p) REVERT: J 35 LEU cc_start: 0.9012 (mt) cc_final: 0.8604 (mt) REVERT: K 38 LYS cc_start: 0.8461 (ttmm) cc_final: 0.8121 (tttm) REVERT: K 39 MET cc_start: 0.8417 (ttp) cc_final: 0.8116 (ttp) REVERT: K 41 LYS cc_start: 0.9137 (mttt) cc_final: 0.8721 (mttt) REVERT: K 61 ASN cc_start: 0.7180 (m-40) cc_final: 0.6934 (m110) REVERT: L 19 GLN cc_start: 0.7602 (tp40) cc_final: 0.7134 (tp40) REVERT: L 21 TYR cc_start: 0.8686 (t80) cc_final: 0.8315 (t80) REVERT: L 38 LYS cc_start: 0.8717 (tptt) cc_final: 0.8253 (tptt) REVERT: L 42 ILE cc_start: 0.9256 (mt) cc_final: 0.9027 (mm) REVERT: L 48 GLU cc_start: 0.7987 (tt0) cc_final: 0.6995 (tp30) REVERT: L 51 LYS cc_start: 0.8489 (ttpp) cc_final: 0.8231 (ttpp) REVERT: L 64 MET cc_start: 0.5335 (mtt) cc_final: 0.5093 (mtt) REVERT: N 16 MET cc_start: 0.7598 (mmp) cc_final: 0.7368 (mmp) REVERT: N 38 LYS cc_start: 0.8486 (tttt) cc_final: 0.8178 (tttm) REVERT: N 58 GLU cc_start: 0.8795 (tp30) cc_final: 0.8575 (tp30) REVERT: O 22 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7781 (mm-30) REVERT: O 34 THR cc_start: 0.8481 (p) cc_final: 0.8240 (t) REVERT: O 39 MET cc_start: 0.8185 (mtt) cc_final: 0.7843 (mtt) REVERT: O 42 ILE cc_start: 0.9106 (mt) cc_final: 0.8738 (mm) REVERT: O 45 TYR cc_start: 0.8697 (t80) cc_final: 0.7683 (t80) REVERT: O 48 GLU cc_start: 0.7890 (tt0) cc_final: 0.6735 (tp30) REVERT: O 51 LYS cc_start: 0.8547 (ttpp) cc_final: 0.8243 (ttpp) REVERT: O 60 TRP cc_start: 0.5161 (m-10) cc_final: 0.4051 (m-10) REVERT: O 61 ASN cc_start: 0.7449 (m110) cc_final: 0.7137 (m110) REVERT: P 27 THR cc_start: 0.8683 (m) cc_final: 0.8014 (p) REVERT: P 35 LEU cc_start: 0.8944 (mt) cc_final: 0.7881 (mt) REVERT: P 38 LYS cc_start: 0.8849 (mttp) cc_final: 0.8328 (mtpp) REVERT: P 39 MET cc_start: 0.8121 (mmm) cc_final: 0.7664 (mmm) REVERT: P 43 ILE cc_start: 0.8657 (mt) cc_final: 0.8390 (mt) REVERT: P 64 MET cc_start: 0.6768 (tmm) cc_final: 0.6558 (tmm) REVERT: Q 20 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7923 (tt) REVERT: Q 37 GLU cc_start: 0.8077 (mp0) cc_final: 0.7849 (mp0) REVERT: Q 38 LYS cc_start: 0.8267 (tttm) cc_final: 0.7802 (tttm) REVERT: Q 39 MET cc_start: 0.8263 (ttp) cc_final: 0.6985 (ttp) REVERT: Q 41 LYS cc_start: 0.9100 (mttt) cc_final: 0.8707 (mttt) REVERT: Q 45 TYR cc_start: 0.7692 (t80) cc_final: 0.6916 (t80) REVERT: Q 48 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7647 (pm20) REVERT: Q 54 ASN cc_start: 0.7429 (m-40) cc_final: 0.7154 (m-40) REVERT: Q 64 MET cc_start: 0.5288 (mtm) cc_final: 0.4923 (tpp) REVERT: R 17 MET cc_start: 0.8401 (mmp) cc_final: 0.8090 (mmp) REVERT: R 22 GLU cc_start: 0.8160 (mt-10) cc_final: 0.7710 (mt-10) REVERT: R 37 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7403 (tm-30) REVERT: R 48 GLU cc_start: 0.7879 (tt0) cc_final: 0.6820 (tp30) REVERT: R 55 GLU cc_start: 0.8360 (mt-10) cc_final: 0.7826 (mt-10) REVERT: S 27 THR cc_start: 0.8653 (m) cc_final: 0.8120 (p) REVERT: S 36 LEU cc_start: 0.8606 (mt) cc_final: 0.8382 (mt) REVERT: S 39 MET cc_start: 0.8201 (mmm) cc_final: 0.7441 (mmm) REVERT: S 41 LYS cc_start: 0.8566 (mttt) cc_final: 0.8346 (mtmt) REVERT: S 45 TYR cc_start: 0.7954 (m-10) cc_final: 0.7543 (m-10) REVERT: T 20 LEU cc_start: 0.8075 (OUTLIER) cc_final: 0.7872 (tt) REVERT: T 37 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7182 (pm20) REVERT: T 38 LYS cc_start: 0.8476 (ttmm) cc_final: 0.8246 (tttm) REVERT: T 39 MET cc_start: 0.8429 (ttp) cc_final: 0.7087 (ttp) REVERT: T 41 LYS cc_start: 0.9146 (mttt) cc_final: 0.8686 (mttt) REVERT: T 61 ASN cc_start: 0.7357 (m-40) cc_final: 0.7153 (m110) REVERT: T 64 MET cc_start: 0.4825 (mtm) cc_final: 0.4515 (tpp) REVERT: U 16 MET cc_start: 0.8102 (mmm) cc_final: 0.7853 (mmm) REVERT: U 17 MET cc_start: 0.8393 (mmp) cc_final: 0.8171 (mmp) REVERT: U 19 GLN cc_start: 0.7541 (tp40) cc_final: 0.7027 (tp40) REVERT: U 37 GLU cc_start: 0.7087 (tm-30) cc_final: 0.6689 (tm-30) REVERT: U 38 LYS cc_start: 0.8640 (tptt) cc_final: 0.8088 (tptt) REVERT: U 42 ILE cc_start: 0.9183 (mt) cc_final: 0.8881 (mt) REVERT: U 48 GLU cc_start: 0.7462 (tt0) cc_final: 0.6703 (tp30) REVERT: U 64 MET cc_start: 0.5635 (mtt) cc_final: 0.5322 (mtt) REVERT: V 35 LEU cc_start: 0.8982 (mt) cc_final: 0.8724 (mt) REVERT: V 45 TYR cc_start: 0.7632 (m-10) cc_final: 0.7224 (m-10) REVERT: V 48 GLU cc_start: 0.7626 (tm-30) cc_final: 0.6974 (pp20) REVERT: V 49 ILE cc_start: 0.7649 (mm) cc_final: 0.7399 (mm) REVERT: V 68 LEU cc_start: 0.7325 (mt) cc_final: 0.6891 (mt) REVERT: W 21 TYR cc_start: 0.6364 (t80) cc_final: 0.6072 (t80) REVERT: W 32 SER cc_start: 0.7849 (t) cc_final: 0.7091 (t) REVERT: W 37 GLU cc_start: 0.7773 (pm20) cc_final: 0.7074 (pm20) REVERT: W 38 LYS cc_start: 0.8361 (ttmm) cc_final: 0.8050 (tttm) REVERT: W 39 MET cc_start: 0.8699 (ttp) cc_final: 0.8261 (ttp) REVERT: W 41 LYS cc_start: 0.9106 (mttt) cc_final: 0.8831 (mttt) REVERT: W 45 TYR cc_start: 0.7464 (t80) cc_final: 0.7165 (t80) REVERT: W 48 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7724 (pm20) REVERT: W 58 GLU cc_start: 0.8890 (tp30) cc_final: 0.8604 (tp30) REVERT: W 64 MET cc_start: 0.5605 (mtm) cc_final: 0.5131 (tpp) REVERT: X 21 TYR cc_start: 0.8463 (t80) cc_final: 0.8167 (t80) REVERT: X 22 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7694 (mm-30) REVERT: X 40 ASN cc_start: 0.7898 (m-40) cc_final: 0.7407 (m110) REVERT: X 42 ILE cc_start: 0.9076 (mt) cc_final: 0.8817 (mm) REVERT: X 48 GLU cc_start: 0.7926 (tt0) cc_final: 0.6799 (tp30) REVERT: X 51 LYS cc_start: 0.8666 (ttpp) cc_final: 0.7763 (ttpp) REVERT: X 55 GLU cc_start: 0.8245 (mt-10) cc_final: 0.7737 (mt-10) REVERT: Y 27 THR cc_start: 0.8790 (m) cc_final: 0.8077 (p) REVERT: Y 35 LEU cc_start: 0.8970 (mt) cc_final: 0.7677 (mt) REVERT: Y 38 LYS cc_start: 0.8789 (mttp) cc_final: 0.8083 (mttm) REVERT: Y 39 MET cc_start: 0.8070 (mmm) cc_final: 0.7280 (mmm) REVERT: Y 64 MET cc_start: 0.6744 (mmm) cc_final: 0.6399 (mmm) REVERT: Z 32 SER cc_start: 0.8109 (t) cc_final: 0.7810 (p) REVERT: Z 37 GLU cc_start: 0.8035 (mp0) cc_final: 0.7749 (mp0) REVERT: Z 38 LYS cc_start: 0.8498 (ttmm) cc_final: 0.8267 (tttm) REVERT: Z 39 MET cc_start: 0.8347 (ttp) cc_final: 0.6975 (ttp) REVERT: Z 41 LYS cc_start: 0.9100 (mttt) cc_final: 0.8711 (mttt) REVERT: Z 45 TYR cc_start: 0.7667 (t80) cc_final: 0.6915 (t80) REVERT: Z 48 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7659 (pm20) REVERT: Z 54 ASN cc_start: 0.7401 (m-40) cc_final: 0.7107 (m-40) REVERT: Z 61 ASN cc_start: 0.7380 (m-40) cc_final: 0.7150 (m110) REVERT: Z 64 MET cc_start: 0.5615 (mtm) cc_final: 0.5261 (tpp) REVERT: a 22 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7772 (mt-10) REVERT: a 48 GLU cc_start: 0.7763 (tt0) cc_final: 0.6184 (tp30) REVERT: a 51 LYS cc_start: 0.8606 (ttpp) cc_final: 0.7830 (ttpp) REVERT: a 55 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7827 (mt-10) REVERT: a 60 TRP cc_start: 0.5183 (m-10) cc_final: 0.4406 (m-10) REVERT: b 27 THR cc_start: 0.8693 (m) cc_final: 0.8160 (p) REVERT: b 35 LEU cc_start: 0.8952 (mt) cc_final: 0.8602 (mt) REVERT: b 41 LYS cc_start: 0.8691 (mttt) cc_final: 0.8428 (mttt) REVERT: b 45 TYR cc_start: 0.7716 (m-10) cc_final: 0.7053 (m-10) REVERT: b 48 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7289 (pp20) REVERT: c 20 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7725 (tt) REVERT: c 37 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.7650 (mp0) REVERT: c 38 LYS cc_start: 0.8326 (tttm) cc_final: 0.7923 (tttm) REVERT: c 41 LYS cc_start: 0.9113 (mttt) cc_final: 0.8731 (mttt) REVERT: d 19 GLN cc_start: 0.7470 (tp40) cc_final: 0.7055 (tp40) REVERT: d 21 TYR cc_start: 0.8689 (t80) cc_final: 0.8268 (t80) REVERT: d 38 LYS cc_start: 0.8708 (tptt) cc_final: 0.8288 (tptt) REVERT: d 48 GLU cc_start: 0.7987 (tt0) cc_final: 0.7017 (tp30) REVERT: d 51 LYS cc_start: 0.8471 (ttpp) cc_final: 0.8209 (ttpp) REVERT: d 64 MET cc_start: 0.5451 (mtt) cc_final: 0.5080 (mtt) REVERT: e 35 LEU cc_start: 0.8773 (mt) cc_final: 0.8453 (mp) REVERT: e 48 GLU cc_start: 0.7257 (tm-30) cc_final: 0.6512 (pp20) REVERT: e 49 ILE cc_start: 0.7718 (mm) cc_final: 0.7339 (mm) REVERT: f 37 GLU cc_start: 0.7718 (pm20) cc_final: 0.7324 (pm20) REVERT: f 38 LYS cc_start: 0.8601 (ttmm) cc_final: 0.7902 (tttm) REVERT: f 39 MET cc_start: 0.8453 (ttp) cc_final: 0.7968 (ttp) REVERT: f 41 LYS cc_start: 0.9108 (mttt) cc_final: 0.8841 (mttt) REVERT: f 45 TYR cc_start: 0.7567 (t80) cc_final: 0.7269 (t80) REVERT: f 58 GLU cc_start: 0.8815 (tp30) cc_final: 0.8578 (tp30) REVERT: f 64 MET cc_start: 0.5586 (mtm) cc_final: 0.5377 (tpp) REVERT: g 19 GLN cc_start: 0.7878 (tp40) cc_final: 0.7384 (tp40) REVERT: g 21 TYR cc_start: 0.8454 (t80) cc_final: 0.7852 (t80) REVERT: g 22 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7703 (mp0) REVERT: g 38 LYS cc_start: 0.8787 (tptt) cc_final: 0.8382 (tptt) REVERT: g 42 ILE cc_start: 0.9068 (mt) cc_final: 0.8793 (mt) REVERT: g 45 TYR cc_start: 0.8717 (t80) cc_final: 0.7613 (t80) REVERT: g 48 GLU cc_start: 0.7847 (tt0) cc_final: 0.7129 (tp30) REVERT: g 51 LYS cc_start: 0.8676 (ttpp) cc_final: 0.8274 (ttpp) REVERT: g 55 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7860 (mt-10) REVERT: h 35 LEU cc_start: 0.8934 (mt) cc_final: 0.7842 (mt) REVERT: h 39 MET cc_start: 0.8104 (mmm) cc_final: 0.7607 (mmm) REVERT: i 23 ARG cc_start: 0.8633 (tpp-160) cc_final: 0.8080 (mmp80) REVERT: i 37 GLU cc_start: 0.7758 (mp0) cc_final: 0.7266 (pm20) REVERT: i 38 LYS cc_start: 0.8392 (ttmm) cc_final: 0.8123 (tttm) REVERT: i 39 MET cc_start: 0.8372 (ttp) cc_final: 0.7285 (ttp) REVERT: i 41 LYS cc_start: 0.9102 (mttt) cc_final: 0.8700 (mttt) REVERT: i 45 TYR cc_start: 0.7682 (t80) cc_final: 0.6839 (t80) REVERT: i 48 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7733 (pm20) REVERT: i 54 ASN cc_start: 0.7394 (m-40) cc_final: 0.7097 (m-40) REVERT: i 64 MET cc_start: 0.5481 (mtm) cc_final: 0.5200 (tpp) REVERT: j 22 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7693 (mt-10) REVERT: j 48 GLU cc_start: 0.7743 (tt0) cc_final: 0.6454 (tp30) REVERT: j 51 LYS cc_start: 0.8619 (ttpp) cc_final: 0.7960 (ttpp) REVERT: j 55 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7822 (mt-10) REVERT: j 60 TRP cc_start: 0.5164 (m-10) cc_final: 0.4842 (m-10) REVERT: j 64 MET cc_start: 0.6062 (mtt) cc_final: 0.5617 (ptp) outliers start: 459 outliers final: 326 residues processed: 3647 average time/residue: 0.7429 time to fit residues: 4436.8541 Evaluate side-chains 3770 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 3406 time to evaluate : 6.420 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 160 LEU Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 37 GLN Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 174 VAL Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 37 GLN Chi-restraints excluded: chain 0c residue 55 LYS Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 174 VAL Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0e residue 144 LEU Chi-restraints excluded: chain 0e residue 192 ASP Chi-restraints excluded: chain 0e residue 276 VAL Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 37 GLN Chi-restraints excluded: chain 0f residue 55 LYS Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 160 LEU Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 37 GLN Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 144 LEU Chi-restraints excluded: chain 0h residue 174 VAL Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 55 LYS Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 174 VAL Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 225 LEU Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 37 GLN Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 37 GLN Chi-restraints excluded: chain 0l residue 55 LYS Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 171 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 13 GLU Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 46 SER Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 92 GLU Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 125 LYS Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 6 MET Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 45 GLU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 125 LYS Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 235 THR Chi-restraints excluded: chain 0B residue 239 LYS Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 134 SER Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 203 ASP Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 252 GLU Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 166 ASP Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 238 ASP Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 9 ARG Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 46 SER Chi-restraints excluded: chain 0E residue 73 LYS Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 134 SER Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 203 ASP Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 13 GLU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 76 LEU Chi-restraints excluded: chain 0F residue 95 LEU Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 125 LYS Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 235 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0F residue 260 THR Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 60 TYR Chi-restraints excluded: chain 0G residue 75 HIS Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 151 LYS Chi-restraints excluded: chain 0G residue 162 ASN Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 238 ASP Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 75 HIS Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 90 LEU Chi-restraints excluded: chain 0H residue 92 GLU Chi-restraints excluded: chain 0H residue 95 LEU Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 125 LYS Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 162 ASN Chi-restraints excluded: chain 0H residue 200 LYS Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 73 LYS Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 134 SER Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 165 ARG Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 92 GLU Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 125 LYS Chi-restraints excluded: chain 0J residue 126 GLN Chi-restraints excluded: chain 0J residue 134 SER Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 212 THR Chi-restraints excluded: chain 0J residue 235 THR Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 260 THR Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0K residue 12 ILE Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 75 HIS Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 125 LYS Chi-restraints excluded: chain 0K residue 134 SER Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 162 ASN Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 212 THR Chi-restraints excluded: chain 0K residue 235 THR Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 252 GLU Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 73 LYS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 92 GLU Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 203 ASP Chi-restraints excluded: chain 0L residue 235 THR Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 44 HIS Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 44 HIS Chi-restraints excluded: chain D residue 57 ILE Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 57 ILE Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 63 VAL Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 38 LYS Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 44 HIS Chi-restraints excluded: chain J residue 57 ILE Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 18 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain M residue 57 ILE Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 44 HIS Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 57 ILE Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 38 LYS Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 57 ILE Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain W residue 48 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 44 HIS Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 57 ILE Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 25 LEU Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 44 HIS Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 57 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 52 VAL Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 44 HIS Chi-restraints excluded: chain e residue 57 ILE Chi-restraints excluded: chain e residue 60 TRP Chi-restraints excluded: chain e residue 64 MET Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain f residue 63 VAL Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain h residue 44 HIS Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 25 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 280 optimal weight: 3.9990 chunk 752 optimal weight: 0.8980 chunk 165 optimal weight: 0.0060 chunk 490 optimal weight: 0.9980 chunk 206 optimal weight: 9.9990 chunk 835 optimal weight: 0.8980 chunk 693 optimal weight: 1.9990 chunk 387 optimal weight: 2.9990 chunk 69 optimal weight: 0.8980 chunk 276 optimal weight: 1.9990 chunk 438 optimal weight: 0.7980 overall best weight: 0.6996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 16 GLN ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 77 ASN 0f 16 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 16 GLN 0i 77 ASN ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN 0A 75 HIS 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 17 GLN ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 75 HIS ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7164 moved from start: 0.4737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 73080 Z= 0.215 Angle : 0.699 19.218 98748 Z= 0.359 Chirality : 0.043 0.301 10800 Planarity : 0.004 0.059 12804 Dihedral : 5.385 43.263 9528 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 18.19 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.85 % Favored : 94.13 % Rotamer: Outliers : 5.16 % Allowed : 22.66 % Favored : 72.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -0.74 (0.09), residues: 8664 helix: 0.93 (0.08), residues: 3828 sheet: -1.43 (0.12), residues: 1668 loop : -1.66 (0.11), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP V 60 HIS 0.025 0.002 HIS0H 75 PHE 0.047 0.002 PHE0a 104 TYR 0.034 0.002 TYR0d 205 ARG 0.011 0.001 ARG0C 122 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3882 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 3477 time to evaluate : 6.383 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: 0a 10 ARG cc_start: 0.7897 (mtp180) cc_final: 0.7697 (mtp180) REVERT: 0a 14 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7785 (mm-30) REVERT: 0a 18 GLN cc_start: 0.8512 (tt0) cc_final: 0.8207 (tt0) REVERT: 0a 20 ARG cc_start: 0.8335 (mtm-85) cc_final: 0.7996 (mtm-85) REVERT: 0a 32 GLN cc_start: 0.7671 (mt0) cc_final: 0.7363 (mt0) REVERT: 0a 38 LEU cc_start: 0.8202 (mt) cc_final: 0.7853 (mt) REVERT: 0a 54 GLU cc_start: 0.7014 (tt0) cc_final: 0.6666 (tt0) REVERT: 0a 60 PHE cc_start: 0.7975 (m-10) cc_final: 0.7672 (m-10) REVERT: 0a 62 TYR cc_start: 0.6782 (p90) cc_final: 0.6509 (p90) REVERT: 0a 100 TYR cc_start: 0.7870 (t80) cc_final: 0.7258 (t80) REVERT: 0a 143 GLU cc_start: 0.7711 (tp30) cc_final: 0.6910 (tp30) REVERT: 0a 145 LYS cc_start: 0.8818 (tmtt) cc_final: 0.8588 (tmtt) REVERT: 0a 160 LEU cc_start: 0.8647 (mm) cc_final: 0.8348 (mp) REVERT: 0a 177 GLN cc_start: 0.8544 (mt0) cc_final: 0.8273 (mt0) REVERT: 0a 201 THR cc_start: 0.9051 (m) cc_final: 0.8679 (p) REVERT: 0a 213 GLN cc_start: 0.8653 (tp40) cc_final: 0.8072 (tp40) REVERT: 0a 219 ASN cc_start: 0.8131 (m-40) cc_final: 0.7752 (t0) REVERT: 0a 220 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7903 (mt-10) REVERT: 0a 222 MET cc_start: 0.7749 (mmp) cc_final: 0.7194 (mmp) REVERT: 0a 249 GLN cc_start: 0.8015 (tt0) cc_final: 0.7724 (tt0) REVERT: 0a 257 PHE cc_start: 0.7655 (m-10) cc_final: 0.7190 (m-10) REVERT: 0b 10 ARG cc_start: 0.8055 (mtt180) cc_final: 0.7701 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7473 (tp) cc_final: 0.6238 (tp) REVERT: 0b 16 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7612 (mm-40) REVERT: 0b 29 ASN cc_start: 0.8276 (m-40) cc_final: 0.7997 (m-40) REVERT: 0b 34 LEU cc_start: 0.8056 (mt) cc_final: 0.7757 (mt) REVERT: 0b 38 LEU cc_start: 0.7975 (mt) cc_final: 0.7686 (mt) REVERT: 0b 40 GLU cc_start: 0.6324 (tp30) cc_final: 0.5936 (tp30) REVERT: 0b 43 ASN cc_start: 0.7663 (m-40) cc_final: 0.7442 (m-40) REVERT: 0b 87 TYR cc_start: 0.6720 (m-10) cc_final: 0.6388 (m-10) REVERT: 0b 100 TYR cc_start: 0.7975 (t80) cc_final: 0.7373 (t80) REVERT: 0b 136 LEU cc_start: 0.9144 (tp) cc_final: 0.8718 (tp) REVERT: 0b 140 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7705 (mm-30) REVERT: 0b 143 GLU cc_start: 0.7880 (tp30) cc_final: 0.7023 (tp30) REVERT: 0b 146 GLU cc_start: 0.8504 (mm-30) cc_final: 0.7985 (mm-30) REVERT: 0b 172 LYS cc_start: 0.8560 (mmtt) cc_final: 0.8244 (mmtt) REVERT: 0b 173 GLN cc_start: 0.8288 (mm-40) cc_final: 0.8063 (mm110) REVERT: 0b 209 LYS cc_start: 0.8545 (mmtt) cc_final: 0.7984 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9016 (tttp) cc_final: 0.8396 (tppt) REVERT: 0b 219 ASN cc_start: 0.8077 (m-40) cc_final: 0.7769 (t0) REVERT: 0b 257 PHE cc_start: 0.7643 (m-10) cc_final: 0.7437 (m-80) REVERT: 0c 12 ILE cc_start: 0.7512 (tp) cc_final: 0.6928 (tp) REVERT: 0c 14 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7817 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8364 (mm-40) cc_final: 0.7731 (mm-40) REVERT: 0c 23 TRP cc_start: 0.8017 (m100) cc_final: 0.7549 (m100) REVERT: 0c 38 LEU cc_start: 0.7890 (mt) cc_final: 0.7482 (mt) REVERT: 0c 40 GLU cc_start: 0.6472 (tp30) cc_final: 0.5809 (tp30) REVERT: 0c 43 ASN cc_start: 0.7723 (m-40) cc_final: 0.7476 (m-40) REVERT: 0c 52 PHE cc_start: 0.7904 (t80) cc_final: 0.7392 (t80) REVERT: 0c 54 GLU cc_start: 0.7123 (tt0) cc_final: 0.6817 (tt0) REVERT: 0c 58 HIS cc_start: 0.7538 (m-70) cc_final: 0.7128 (m90) REVERT: 0c 60 PHE cc_start: 0.7994 (m-10) cc_final: 0.7704 (m-10) REVERT: 0c 66 TYR cc_start: 0.6687 (t80) cc_final: 0.6446 (t80) REVERT: 0c 68 ASP cc_start: 0.7741 (t0) cc_final: 0.6457 (t0) REVERT: 0c 100 TYR cc_start: 0.8042 (t80) cc_final: 0.7394 (t80) REVERT: 0c 145 LYS cc_start: 0.8587 (tmtt) cc_final: 0.8152 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8602 (mm-30) cc_final: 0.7614 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8876 (mt) cc_final: 0.8394 (mt) REVERT: 0c 149 SER cc_start: 0.8850 (m) cc_final: 0.8216 (p) REVERT: 0c 152 GLN cc_start: 0.8546 (mt0) cc_final: 0.7951 (mt0) REVERT: 0c 177 GLN cc_start: 0.8427 (mt0) cc_final: 0.7810 (mm110) REVERT: 0c 194 ASP cc_start: 0.7879 (m-30) cc_final: 0.7636 (m-30) REVERT: 0c 199 PHE cc_start: 0.8693 (t80) cc_final: 0.8378 (t80) REVERT: 0c 205 TYR cc_start: 0.7676 (t80) cc_final: 0.7078 (t80) REVERT: 0c 211 ASN cc_start: 0.8814 (t0) cc_final: 0.8297 (t0) REVERT: 0c 219 ASN cc_start: 0.7953 (m-40) cc_final: 0.7601 (t0) REVERT: 0c 249 GLN cc_start: 0.7976 (tt0) cc_final: 0.7349 (tt0) REVERT: 0c 257 PHE cc_start: 0.7354 (m-10) cc_final: 0.7136 (m-80) REVERT: 0d 10 ARG cc_start: 0.7918 (mtp180) cc_final: 0.7582 (mtp180) REVERT: 0d 13 ASN cc_start: 0.7874 (m-40) cc_final: 0.6219 (m-40) REVERT: 0d 14 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7771 (mm-30) REVERT: 0d 25 ILE cc_start: 0.8056 (mt) cc_final: 0.7831 (mt) REVERT: 0d 38 LEU cc_start: 0.8199 (mt) cc_final: 0.7862 (mt) REVERT: 0d 54 GLU cc_start: 0.7020 (tt0) cc_final: 0.6671 (tt0) REVERT: 0d 60 PHE cc_start: 0.7971 (m-10) cc_final: 0.7663 (m-10) REVERT: 0d 62 TYR cc_start: 0.6795 (p90) cc_final: 0.6518 (p90) REVERT: 0d 68 ASP cc_start: 0.7923 (t0) cc_final: 0.6603 (t0) REVERT: 0d 100 TYR cc_start: 0.7896 (t80) cc_final: 0.7311 (t80) REVERT: 0d 104 PHE cc_start: 0.4468 (m-10) cc_final: 0.3960 (m-80) REVERT: 0d 135 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7613 (tm-30) REVERT: 0d 143 GLU cc_start: 0.7710 (tp30) cc_final: 0.6935 (tp30) REVERT: 0d 152 GLN cc_start: 0.8648 (OUTLIER) cc_final: 0.8259 (tt0) REVERT: 0d 162 ARG cc_start: 0.8054 (mtt-85) cc_final: 0.7654 (mtt-85) REVERT: 0d 172 LYS cc_start: 0.8707 (mmtt) cc_final: 0.8406 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8553 (mt0) cc_final: 0.8257 (mt0) REVERT: 0d 213 GLN cc_start: 0.8647 (tp40) cc_final: 0.8047 (tp40) REVERT: 0d 219 ASN cc_start: 0.8127 (m-40) cc_final: 0.7773 (t0) REVERT: 0d 220 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7918 (mt-10) REVERT: 0d 222 MET cc_start: 0.7729 (mmp) cc_final: 0.7151 (mmp) REVERT: 0d 249 GLN cc_start: 0.7842 (tt0) cc_final: 0.7595 (tt0) REVERT: 0d 257 PHE cc_start: 0.7643 (m-10) cc_final: 0.7171 (m-10) REVERT: 0e 10 ARG cc_start: 0.8147 (mtt180) cc_final: 0.7749 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8142 (mm) cc_final: 0.6688 (mm) REVERT: 0e 16 GLN cc_start: 0.8377 (mm110) cc_final: 0.7553 (mm110) REVERT: 0e 34 LEU cc_start: 0.8112 (mt) cc_final: 0.7834 (mt) REVERT: 0e 38 LEU cc_start: 0.8046 (mt) cc_final: 0.7720 (mt) REVERT: 0e 43 ASN cc_start: 0.7658 (m-40) cc_final: 0.7439 (m-40) REVERT: 0e 66 TYR cc_start: 0.7188 (t80) cc_final: 0.6710 (t80) REVERT: 0e 68 ASP cc_start: 0.8018 (t0) cc_final: 0.7085 (t0) REVERT: 0e 87 TYR cc_start: 0.6518 (m-10) cc_final: 0.6291 (m-10) REVERT: 0e 100 TYR cc_start: 0.7861 (t80) cc_final: 0.7303 (t80) REVERT: 0e 104 PHE cc_start: 0.4686 (m-10) cc_final: 0.4104 (m-10) REVERT: 0e 143 GLU cc_start: 0.7813 (tp30) cc_final: 0.7038 (tp30) REVERT: 0e 146 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8013 (mm-30) REVERT: 0e 153 ASN cc_start: 0.8519 (m-40) cc_final: 0.8139 (m110) REVERT: 0e 168 GLN cc_start: 0.6855 (mt0) cc_final: 0.6621 (mt0) REVERT: 0e 172 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8300 (mmtt) REVERT: 0e 201 THR cc_start: 0.9043 (m) cc_final: 0.8715 (p) REVERT: 0e 209 LYS cc_start: 0.8559 (mmtt) cc_final: 0.8013 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8854 (t160) cc_final: 0.8619 (t0) REVERT: 0e 214 LYS cc_start: 0.9008 (tttp) cc_final: 0.8393 (tppt) REVERT: 0e 219 ASN cc_start: 0.7952 (m-40) cc_final: 0.7635 (t0) REVERT: 0f 12 ILE cc_start: 0.7652 (tp) cc_final: 0.7049 (tp) REVERT: 0f 14 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7747 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8417 (mm-40) cc_final: 0.7752 (mm-40) REVERT: 0f 23 TRP cc_start: 0.7875 (m100) cc_final: 0.7413 (m100) REVERT: 0f 38 LEU cc_start: 0.7900 (mt) cc_final: 0.7466 (mt) REVERT: 0f 40 GLU cc_start: 0.6452 (tp30) cc_final: 0.5801 (tp30) REVERT: 0f 52 PHE cc_start: 0.8005 (t80) cc_final: 0.7575 (t80) REVERT: 0f 54 GLU cc_start: 0.7061 (tt0) cc_final: 0.6735 (tt0) REVERT: 0f 58 HIS cc_start: 0.7692 (m-70) cc_final: 0.7286 (m90) REVERT: 0f 60 PHE cc_start: 0.8000 (m-10) cc_final: 0.7692 (m-10) REVERT: 0f 66 TYR cc_start: 0.6695 (t80) cc_final: 0.6407 (t80) REVERT: 0f 68 ASP cc_start: 0.7709 (t0) cc_final: 0.6164 (t0) REVERT: 0f 100 TYR cc_start: 0.7963 (t80) cc_final: 0.7316 (t80) REVERT: 0f 144 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8558 (tt) REVERT: 0f 145 LYS cc_start: 0.8696 (tmtt) cc_final: 0.8302 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8568 (mm-30) cc_final: 0.7790 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8871 (mt) cc_final: 0.8366 (mt) REVERT: 0f 149 SER cc_start: 0.8866 (m) cc_final: 0.8272 (p) REVERT: 0f 152 GLN cc_start: 0.8478 (mt0) cc_final: 0.7931 (mt0) REVERT: 0f 173 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8100 (mm110) REVERT: 0f 177 GLN cc_start: 0.8402 (mt0) cc_final: 0.7780 (mm110) REVERT: 0f 194 ASP cc_start: 0.7878 (m-30) cc_final: 0.7631 (m-30) REVERT: 0f 199 PHE cc_start: 0.8709 (t80) cc_final: 0.8389 (t80) REVERT: 0f 205 TYR cc_start: 0.7672 (t80) cc_final: 0.7086 (t80) REVERT: 0f 211 ASN cc_start: 0.8801 (t0) cc_final: 0.8306 (t0) REVERT: 0f 219 ASN cc_start: 0.7947 (m-40) cc_final: 0.7585 (t0) REVERT: 0f 228 LYS cc_start: 0.8289 (mttp) cc_final: 0.7816 (mtmm) REVERT: 0f 249 GLN cc_start: 0.7979 (tt0) cc_final: 0.7344 (tt0) REVERT: 0f 257 PHE cc_start: 0.7351 (m-10) cc_final: 0.7131 (m-80) REVERT: 0g 18 GLN cc_start: 0.8522 (tt0) cc_final: 0.8222 (tt0) REVERT: 0g 20 ARG cc_start: 0.8327 (mtm-85) cc_final: 0.7995 (mtm-85) REVERT: 0g 38 LEU cc_start: 0.8198 (mt) cc_final: 0.7848 (mt) REVERT: 0g 54 GLU cc_start: 0.6997 (tt0) cc_final: 0.6674 (tt0) REVERT: 0g 60 PHE cc_start: 0.7966 (m-10) cc_final: 0.7672 (m-10) REVERT: 0g 62 TYR cc_start: 0.6800 (p90) cc_final: 0.6522 (p90) REVERT: 0g 68 ASP cc_start: 0.7928 (t0) cc_final: 0.6606 (t0) REVERT: 0g 100 TYR cc_start: 0.7894 (t80) cc_final: 0.7308 (t80) REVERT: 0g 104 PHE cc_start: 0.4488 (m-10) cc_final: 0.3987 (m-80) REVERT: 0g 141 LEU cc_start: 0.8618 (mt) cc_final: 0.8398 (mt) REVERT: 0g 143 GLU cc_start: 0.7715 (tp30) cc_final: 0.6932 (tp30) REVERT: 0g 145 LYS cc_start: 0.8814 (tmtt) cc_final: 0.8585 (tmtt) REVERT: 0g 177 GLN cc_start: 0.8549 (mt0) cc_final: 0.8268 (mt0) REVERT: 0g 213 GLN cc_start: 0.8597 (tp40) cc_final: 0.8052 (tp40) REVERT: 0g 219 ASN cc_start: 0.8122 (m-40) cc_final: 0.7748 (t0) REVERT: 0g 220 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7891 (mt-10) REVERT: 0g 222 MET cc_start: 0.7676 (mmp) cc_final: 0.7160 (mmp) REVERT: 0g 249 GLN cc_start: 0.8014 (tt0) cc_final: 0.7725 (tt0) REVERT: 0g 257 PHE cc_start: 0.7483 (m-10) cc_final: 0.7032 (m-10) REVERT: 0h 10 ARG cc_start: 0.7784 (mtt180) cc_final: 0.7073 (mtt180) REVERT: 0h 29 ASN cc_start: 0.8275 (m-40) cc_final: 0.8018 (m-40) REVERT: 0h 34 LEU cc_start: 0.8066 (mt) cc_final: 0.7773 (mt) REVERT: 0h 38 LEU cc_start: 0.7997 (mt) cc_final: 0.7683 (mt) REVERT: 0h 43 ASN cc_start: 0.7664 (m-40) cc_final: 0.7458 (m-40) REVERT: 0h 87 TYR cc_start: 0.6752 (m-10) cc_final: 0.6439 (m-10) REVERT: 0h 100 TYR cc_start: 0.7981 (t80) cc_final: 0.7379 (t80) REVERT: 0h 136 LEU cc_start: 0.9132 (tp) cc_final: 0.8759 (tp) REVERT: 0h 140 GLU cc_start: 0.8235 (mm-30) cc_final: 0.7768 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7875 (tp30) cc_final: 0.7010 (tp30) REVERT: 0h 146 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8125 (mm-30) REVERT: 0h 153 ASN cc_start: 0.8460 (m-40) cc_final: 0.8082 (m110) REVERT: 0h 172 LYS cc_start: 0.8552 (mmtt) cc_final: 0.8214 (mmtt) REVERT: 0h 199 PHE cc_start: 0.8782 (t80) cc_final: 0.8570 (t80) REVERT: 0h 209 LYS cc_start: 0.8554 (mmtt) cc_final: 0.7989 (mmtt) REVERT: 0h 214 LYS cc_start: 0.9038 (tttp) cc_final: 0.8404 (tppt) REVERT: 0h 219 ASN cc_start: 0.8083 (m-40) cc_final: 0.7777 (t0) REVERT: 0h 257 PHE cc_start: 0.7609 (m-10) cc_final: 0.7391 (m-80) REVERT: 0i 12 ILE cc_start: 0.7542 (tp) cc_final: 0.6883 (tp) REVERT: 0i 14 GLU cc_start: 0.8346 (mm-30) cc_final: 0.8036 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7710 (mm-40) REVERT: 0i 38 LEU cc_start: 0.7944 (mt) cc_final: 0.7549 (mt) REVERT: 0i 40 GLU cc_start: 0.6461 (tp30) cc_final: 0.5796 (tp30) REVERT: 0i 43 ASN cc_start: 0.7557 (m-40) cc_final: 0.7349 (m-40) REVERT: 0i 52 PHE cc_start: 0.7907 (t80) cc_final: 0.7417 (t80) REVERT: 0i 54 GLU cc_start: 0.7092 (tt0) cc_final: 0.6802 (tt0) REVERT: 0i 58 HIS cc_start: 0.7507 (m-70) cc_final: 0.7091 (m90) REVERT: 0i 60 PHE cc_start: 0.8031 (m-10) cc_final: 0.7509 (m-10) REVERT: 0i 66 TYR cc_start: 0.6693 (t80) cc_final: 0.6409 (t80) REVERT: 0i 68 ASP cc_start: 0.7710 (t0) cc_final: 0.6176 (t0) REVERT: 0i 100 TYR cc_start: 0.8033 (t80) cc_final: 0.7423 (t80) REVERT: 0i 145 LYS cc_start: 0.8567 (tmtt) cc_final: 0.8314 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8582 (mm-30) cc_final: 0.7812 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8859 (mt) cc_final: 0.8390 (mt) REVERT: 0i 149 SER cc_start: 0.8847 (m) cc_final: 0.8255 (p) REVERT: 0i 152 GLN cc_start: 0.8545 (mt0) cc_final: 0.7948 (mt0) REVERT: 0i 172 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8239 (mmmm) REVERT: 0i 173 GLN cc_start: 0.8524 (mm110) cc_final: 0.8295 (mm-40) REVERT: 0i 177 GLN cc_start: 0.8418 (mt0) cc_final: 0.7641 (mm110) REVERT: 0i 194 ASP cc_start: 0.7882 (m-30) cc_final: 0.7632 (m-30) REVERT: 0i 199 PHE cc_start: 0.8700 (t80) cc_final: 0.8387 (t80) REVERT: 0i 205 TYR cc_start: 0.7664 (t80) cc_final: 0.7056 (t80) REVERT: 0i 211 ASN cc_start: 0.8829 (t0) cc_final: 0.8378 (t0) REVERT: 0i 217 VAL cc_start: 0.8827 (t) cc_final: 0.8588 (p) REVERT: 0i 219 ASN cc_start: 0.8000 (m-40) cc_final: 0.7569 (t0) REVERT: 0i 220 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7816 (mt-10) REVERT: 0i 249 GLN cc_start: 0.7981 (tt0) cc_final: 0.7388 (tt0) REVERT: 0i 257 PHE cc_start: 0.7374 (m-10) cc_final: 0.7144 (m-80) REVERT: 0j 13 ASN cc_start: 0.7883 (m-40) cc_final: 0.6247 (m-40) REVERT: 0j 14 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7795 (mm-30) REVERT: 0j 22 ARG cc_start: 0.8282 (mtp180) cc_final: 0.8008 (mtm110) REVERT: 0j 38 LEU cc_start: 0.8182 (mt) cc_final: 0.7847 (mt) REVERT: 0j 54 GLU cc_start: 0.7003 (tt0) cc_final: 0.6668 (tt0) REVERT: 0j 60 PHE cc_start: 0.7959 (m-10) cc_final: 0.7665 (m-10) REVERT: 0j 62 TYR cc_start: 0.6782 (p90) cc_final: 0.6508 (p90) REVERT: 0j 100 TYR cc_start: 0.7840 (t80) cc_final: 0.7269 (t80) REVERT: 0j 143 GLU cc_start: 0.7691 (tp30) cc_final: 0.6892 (tp30) REVERT: 0j 160 LEU cc_start: 0.8659 (mm) cc_final: 0.8364 (mp) REVERT: 0j 168 GLN cc_start: 0.6711 (mt0) cc_final: 0.6462 (mt0) REVERT: 0j 172 LYS cc_start: 0.8649 (mmtt) cc_final: 0.8411 (mmmm) REVERT: 0j 177 GLN cc_start: 0.8543 (mt0) cc_final: 0.8250 (mt0) REVERT: 0j 186 PHE cc_start: 0.9089 (t80) cc_final: 0.8629 (t80) REVERT: 0j 213 GLN cc_start: 0.8647 (tp40) cc_final: 0.8065 (tp40) REVERT: 0j 219 ASN cc_start: 0.8118 (m-40) cc_final: 0.7745 (t0) REVERT: 0j 220 GLU cc_start: 0.8247 (mt-10) cc_final: 0.7897 (mt-10) REVERT: 0j 222 MET cc_start: 0.7757 (mmp) cc_final: 0.7253 (mmp) REVERT: 0j 228 LYS cc_start: 0.8161 (mttp) cc_final: 0.7714 (mtmm) REVERT: 0j 249 GLN cc_start: 0.8007 (tt0) cc_final: 0.7711 (tt0) REVERT: 0j 257 PHE cc_start: 0.7485 (m-10) cc_final: 0.7035 (m-10) REVERT: 0k 10 ARG cc_start: 0.7751 (mtt180) cc_final: 0.7111 (mtt180) REVERT: 0k 29 ASN cc_start: 0.8280 (m-40) cc_final: 0.8015 (m-40) REVERT: 0k 34 LEU cc_start: 0.8033 (mt) cc_final: 0.7758 (mt) REVERT: 0k 38 LEU cc_start: 0.7987 (mt) cc_final: 0.7673 (mt) REVERT: 0k 40 GLU cc_start: 0.6333 (tp30) cc_final: 0.5905 (tp30) REVERT: 0k 43 ASN cc_start: 0.7665 (m-40) cc_final: 0.7442 (m-40) REVERT: 0k 87 TYR cc_start: 0.6724 (m-10) cc_final: 0.6420 (m-10) REVERT: 0k 100 TYR cc_start: 0.7971 (t80) cc_final: 0.7366 (t80) REVERT: 0k 136 LEU cc_start: 0.9105 (tp) cc_final: 0.8736 (tp) REVERT: 0k 140 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7804 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7933 (tp30) cc_final: 0.7042 (tp30) REVERT: 0k 146 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8141 (mm-30) REVERT: 0k 173 GLN cc_start: 0.8343 (mm-40) cc_final: 0.8086 (mm110) REVERT: 0k 209 LYS cc_start: 0.8562 (mmtt) cc_final: 0.8033 (mmtt) REVERT: 0k 214 LYS cc_start: 0.9024 (tttp) cc_final: 0.8407 (tppt) REVERT: 0k 219 ASN cc_start: 0.8072 (m-40) cc_final: 0.7771 (t0) REVERT: 0k 257 PHE cc_start: 0.7646 (m-10) cc_final: 0.7431 (m-80) REVERT: 0l 12 ILE cc_start: 0.7640 (tp) cc_final: 0.6984 (tp) REVERT: 0l 14 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7699 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8403 (mm110) cc_final: 0.7736 (mm110) REVERT: 0l 38 LEU cc_start: 0.7903 (mt) cc_final: 0.7499 (mt) REVERT: 0l 40 GLU cc_start: 0.6463 (tp30) cc_final: 0.5807 (tp30) REVERT: 0l 43 ASN cc_start: 0.7731 (m-40) cc_final: 0.7481 (m-40) REVERT: 0l 52 PHE cc_start: 0.7905 (t80) cc_final: 0.7413 (t80) REVERT: 0l 54 GLU cc_start: 0.7132 (tt0) cc_final: 0.6819 (tt0) REVERT: 0l 58 HIS cc_start: 0.7533 (m-70) cc_final: 0.7135 (m90) REVERT: 0l 60 PHE cc_start: 0.8012 (m-10) cc_final: 0.7695 (m-10) REVERT: 0l 66 TYR cc_start: 0.6683 (t80) cc_final: 0.6442 (t80) REVERT: 0l 68 ASP cc_start: 0.7745 (t0) cc_final: 0.6456 (t0) REVERT: 0l 100 TYR cc_start: 0.8041 (t80) cc_final: 0.7422 (t80) REVERT: 0l 145 LYS cc_start: 0.8563 (tmtt) cc_final: 0.8295 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8584 (mm-30) cc_final: 0.7815 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8851 (mt) cc_final: 0.8378 (mt) REVERT: 0l 149 SER cc_start: 0.8845 (m) cc_final: 0.8249 (p) REVERT: 0l 152 GLN cc_start: 0.8547 (mt0) cc_final: 0.7950 (mt0) REVERT: 0l 160 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8593 (mp) REVERT: 0l 172 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8259 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8535 (mm110) cc_final: 0.8264 (mm-40) REVERT: 0l 177 GLN cc_start: 0.8436 (mt0) cc_final: 0.7846 (mm110) REVERT: 0l 194 ASP cc_start: 0.7878 (m-30) cc_final: 0.7631 (m-30) REVERT: 0l 199 PHE cc_start: 0.8706 (t80) cc_final: 0.8395 (t80) REVERT: 0l 205 TYR cc_start: 0.7686 (t80) cc_final: 0.7083 (t80) REVERT: 0l 211 ASN cc_start: 0.8850 (t0) cc_final: 0.8330 (t0) REVERT: 0l 217 VAL cc_start: 0.8872 (t) cc_final: 0.8662 (p) REVERT: 0l 219 ASN cc_start: 0.7952 (m-40) cc_final: 0.7481 (t0) REVERT: 0l 220 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7817 (mt-10) REVERT: 0l 249 GLN cc_start: 0.8015 (tt0) cc_final: 0.7298 (tt0) REVERT: 0l 257 PHE cc_start: 0.7339 (m-10) cc_final: 0.7103 (m-80) REVERT: 0A 8 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8063 (mp) REVERT: 0A 10 THR cc_start: 0.8653 (OUTLIER) cc_final: 0.8075 (p) REVERT: 0A 61 MET cc_start: 0.7576 (mmm) cc_final: 0.7124 (mmm) REVERT: 0A 79 TRP cc_start: 0.9372 (t60) cc_final: 0.8636 (t60) REVERT: 0A 81 MET cc_start: 0.8113 (ttt) cc_final: 0.7861 (ttt) REVERT: 0A 161 ASP cc_start: 0.4869 (t0) cc_final: 0.4524 (t0) REVERT: 0A 166 ASP cc_start: 0.6481 (OUTLIER) cc_final: 0.6073 (m-30) REVERT: 0A 268 MET cc_start: 0.7401 (mtm) cc_final: 0.7135 (mtm) REVERT: 0A 281 ILE cc_start: 0.8906 (mt) cc_final: 0.8656 (pt) REVERT: 0A 287 GLU cc_start: 0.7785 (pt0) cc_final: 0.7450 (pt0) REVERT: 0A 292 VAL cc_start: 0.9214 (t) cc_final: 0.8987 (m) REVERT: 0B 9 ARG cc_start: 0.7695 (tmt90) cc_final: 0.6730 (ttt180) REVERT: 0B 10 THR cc_start: 0.8833 (OUTLIER) cc_final: 0.8456 (p) REVERT: 0B 11 TYR cc_start: 0.9047 (t80) cc_final: 0.8692 (t80) REVERT: 0B 13 GLU cc_start: 0.7331 (mt-10) cc_final: 0.7072 (mt-10) REVERT: 0B 19 GLU cc_start: 0.6749 (mt-10) cc_final: 0.6040 (mp0) REVERT: 0B 26 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7538 (mt-10) REVERT: 0B 27 LYS cc_start: 0.9568 (OUTLIER) cc_final: 0.9343 (ttmm) REVERT: 0B 30 LYS cc_start: 0.8989 (mmmm) cc_final: 0.8363 (mtpp) REVERT: 0B 32 ARG cc_start: 0.9067 (tmm-80) cc_final: 0.8728 (ptm-80) REVERT: 0B 38 PHE cc_start: 0.7631 (m-10) cc_final: 0.6310 (m-10) REVERT: 0B 45 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.7984 (mm-30) REVERT: 0B 52 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7411 (mt-10) REVERT: 0B 62 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.6928 (ttp-170) REVERT: 0B 63 GLU cc_start: 0.7553 (mp0) cc_final: 0.7289 (mp0) REVERT: 0B 77 GLU cc_start: 0.8089 (tt0) cc_final: 0.7503 (tt0) REVERT: 0B 161 ASP cc_start: 0.5704 (t0) cc_final: 0.5163 (t0) REVERT: 0B 162 ASN cc_start: 0.5941 (OUTLIER) cc_final: 0.5570 (t0) REVERT: 0B 201 LYS cc_start: 0.7966 (tptt) cc_final: 0.7731 (tptt) REVERT: 0B 212 THR cc_start: 0.8540 (m) cc_final: 0.8144 (p) REVERT: 0B 272 GLU cc_start: 0.7664 (tp30) cc_final: 0.7387 (tp30) REVERT: 0B 280 ARG cc_start: 0.8042 (ttt180) cc_final: 0.7723 (mtp-110) REVERT: 0C 14 MET cc_start: 0.8564 (tmm) cc_final: 0.8042 (tmm) REVERT: 0C 17 GLN cc_start: 0.7804 (mt0) cc_final: 0.7544 (mt0) REVERT: 0C 27 LYS cc_start: 0.9501 (mttt) cc_final: 0.8936 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9268 (mmtt) cc_final: 0.8808 (mtpp) REVERT: 0C 62 ARG cc_start: 0.8917 (tpt-90) cc_final: 0.8467 (ttt90) REVERT: 0C 79 TRP cc_start: 0.9192 (t60) cc_final: 0.8833 (t60) REVERT: 0C 268 MET cc_start: 0.7623 (mtm) cc_final: 0.7317 (mtm) REVERT: 0C 285 MET cc_start: 0.8474 (tpp) cc_final: 0.7186 (mpp) REVERT: 0C 292 VAL cc_start: 0.9110 (t) cc_final: 0.8794 (m) REVERT: 0D 8 LEU cc_start: 0.8411 (OUTLIER) cc_final: 0.7952 (mp) REVERT: 0D 10 THR cc_start: 0.8559 (OUTLIER) cc_final: 0.8218 (p) REVERT: 0D 13 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7819 (mm-30) REVERT: 0D 14 MET cc_start: 0.8791 (tmm) cc_final: 0.8399 (tmm) REVERT: 0D 17 GLN cc_start: 0.8021 (mt0) cc_final: 0.7798 (mt0) REVERT: 0D 26 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7709 (mt-10) REVERT: 0D 28 ILE cc_start: 0.9575 (mt) cc_final: 0.9352 (pt) REVERT: 0D 38 PHE cc_start: 0.7731 (m-10) cc_final: 0.6226 (m-10) REVERT: 0D 64 ILE cc_start: 0.8788 (pt) cc_final: 0.8539 (pt) REVERT: 0D 75 HIS cc_start: 0.8888 (OUTLIER) cc_final: 0.8603 (m-70) REVERT: 0D 77 GLU cc_start: 0.8217 (tt0) cc_final: 0.7211 (tt0) REVERT: 0D 79 TRP cc_start: 0.9357 (t60) cc_final: 0.8208 (t60) REVERT: 0D 118 ARG cc_start: 0.7763 (ttm-80) cc_final: 0.7436 (ttm-80) REVERT: 0D 161 ASP cc_start: 0.5971 (t0) cc_final: 0.5346 (t0) REVERT: 0D 268 MET cc_start: 0.7420 (mtm) cc_final: 0.7090 (mtm) REVERT: 0D 281 ILE cc_start: 0.8898 (mt) cc_final: 0.8553 (pt) REVERT: 0D 285 MET cc_start: 0.8341 (mmm) cc_final: 0.6744 (mmm) REVERT: 0D 287 GLU cc_start: 0.7811 (pt0) cc_final: 0.7430 (pt0) REVERT: 0D 292 VAL cc_start: 0.9225 (t) cc_final: 0.8958 (m) REVERT: 0E 9 ARG cc_start: 0.8111 (OUTLIER) cc_final: 0.7374 (ttm170) REVERT: 0E 13 GLU cc_start: 0.7919 (mp0) cc_final: 0.7350 (mp0) REVERT: 0E 14 MET cc_start: 0.8546 (tmm) cc_final: 0.8030 (tmm) REVERT: 0E 17 GLN cc_start: 0.7768 (mt0) cc_final: 0.7458 (mt0) REVERT: 0E 26 GLU cc_start: 0.8377 (tm-30) cc_final: 0.8140 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9403 (mttt) cc_final: 0.8986 (mtmm) REVERT: 0E 30 LYS cc_start: 0.9282 (mmtt) cc_final: 0.8969 (mtpp) REVERT: 0E 38 PHE cc_start: 0.6977 (m-10) cc_final: 0.6416 (m-10) REVERT: 0E 73 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8003 (mmmm) REVERT: 0E 79 TRP cc_start: 0.9293 (t60) cc_final: 0.8406 (t60) REVERT: 0E 92 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7808 (mm-30) REVERT: 0E 166 ASP cc_start: 0.6822 (OUTLIER) cc_final: 0.6455 (t0) REVERT: 0E 268 MET cc_start: 0.7429 (mtm) cc_final: 0.7224 (mtm) REVERT: 0E 285 MET cc_start: 0.8162 (mmm) cc_final: 0.6261 (mmm) REVERT: 0E 292 VAL cc_start: 0.9112 (t) cc_final: 0.8798 (m) REVERT: 0F 38 PHE cc_start: 0.7475 (m-10) cc_final: 0.7239 (m-80) REVERT: 0F 61 MET cc_start: 0.7886 (mmm) cc_final: 0.7582 (mmm) REVERT: 0F 63 GLU cc_start: 0.7589 (mp0) cc_final: 0.7303 (mp0) REVERT: 0F 79 TRP cc_start: 0.9345 (t60) cc_final: 0.8937 (t60) REVERT: 0F 81 MET cc_start: 0.8328 (ttt) cc_final: 0.7909 (ttt) REVERT: 0F 162 ASN cc_start: 0.6117 (OUTLIER) cc_final: 0.5837 (t0) REVERT: 0F 163 PHE cc_start: 0.6539 (m-80) cc_final: 0.5979 (m-80) REVERT: 0F 200 LYS cc_start: 0.6799 (mmtm) cc_final: 0.6587 (mmtm) REVERT: 0F 280 ARG cc_start: 0.7920 (ttt180) cc_final: 0.7508 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7635 (mt-10) REVERT: 0F 287 GLU cc_start: 0.7931 (pt0) cc_final: 0.7426 (pt0) REVERT: 0F 292 VAL cc_start: 0.9078 (t) cc_final: 0.8756 (m) REVERT: 0G 8 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.7999 (mp) REVERT: 0G 10 THR cc_start: 0.8649 (OUTLIER) cc_final: 0.8206 (p) REVERT: 0G 14 MET cc_start: 0.8966 (tmm) cc_final: 0.8715 (tmm) REVERT: 0G 26 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7679 (mt-10) REVERT: 0G 38 PHE cc_start: 0.7781 (m-10) cc_final: 0.6293 (m-10) REVERT: 0G 61 MET cc_start: 0.7998 (mmm) cc_final: 0.7770 (mmp) REVERT: 0G 73 LYS cc_start: 0.8562 (mtmt) cc_final: 0.8362 (mmmm) REVERT: 0G 75 HIS cc_start: 0.8873 (OUTLIER) cc_final: 0.8134 (m-70) REVERT: 0G 77 GLU cc_start: 0.8217 (tt0) cc_final: 0.7210 (tt0) REVERT: 0G 79 TRP cc_start: 0.9329 (t60) cc_final: 0.8603 (t60) REVERT: 0G 167 LEU cc_start: 0.6737 (mt) cc_final: 0.6537 (mt) REVERT: 0G 268 MET cc_start: 0.7431 (mtm) cc_final: 0.7132 (mtm) REVERT: 0G 281 ILE cc_start: 0.8955 (mt) cc_final: 0.8692 (pt) REVERT: 0G 287 GLU cc_start: 0.7937 (pt0) cc_final: 0.7551 (pt0) REVERT: 0H 9 ARG cc_start: 0.8100 (ttt180) cc_final: 0.7829 (ttt180) REVERT: 0H 13 GLU cc_start: 0.8281 (mm-30) cc_final: 0.7404 (mm-30) REVERT: 0H 14 MET cc_start: 0.8278 (tmm) cc_final: 0.8064 (tmm) REVERT: 0H 15 TRP cc_start: 0.9065 (m100) cc_final: 0.8399 (m100) REVERT: 0H 30 LYS cc_start: 0.9121 (mtpp) cc_final: 0.8659 (mtpp) REVERT: 0H 38 PHE cc_start: 0.7482 (m-10) cc_final: 0.7264 (m-80) REVERT: 0H 75 HIS cc_start: 0.8800 (OUTLIER) cc_final: 0.8565 (m-70) REVERT: 0H 81 MET cc_start: 0.8295 (ttt) cc_final: 0.7932 (ttt) REVERT: 0H 161 ASP cc_start: 0.4946 (t0) cc_final: 0.4710 (t0) REVERT: 0H 163 PHE cc_start: 0.6817 (m-80) cc_final: 0.6564 (m-80) REVERT: 0H 279 GLN cc_start: 0.7340 (mt0) cc_final: 0.7057 (mt0) REVERT: 0H 280 ARG cc_start: 0.7829 (ttt180) cc_final: 0.7548 (mtp-110) REVERT: 0H 287 GLU cc_start: 0.7970 (pt0) cc_final: 0.7477 (pt0) REVERT: 0H 292 VAL cc_start: 0.9101 (t) cc_final: 0.8822 (m) REVERT: 0I 12 ILE cc_start: 0.8724 (mt) cc_final: 0.8140 (tp) REVERT: 0I 13 GLU cc_start: 0.7888 (mp0) cc_final: 0.7469 (mm-30) REVERT: 0I 26 GLU cc_start: 0.8169 (tm-30) cc_final: 0.7604 (tm-30) REVERT: 0I 28 ILE cc_start: 0.9604 (mm) cc_final: 0.9337 (mm) REVERT: 0I 30 LYS cc_start: 0.9227 (mmtt) cc_final: 0.8616 (mtpp) REVERT: 0I 34 LYS cc_start: 0.9166 (mptt) cc_final: 0.8941 (mptt) REVERT: 0I 38 PHE cc_start: 0.6958 (m-10) cc_final: 0.6592 (m-10) REVERT: 0I 62 ARG cc_start: 0.8981 (tpt-90) cc_final: 0.8418 (ttt90) REVERT: 0I 73 LYS cc_start: 0.8722 (mtpp) cc_final: 0.8462 (mtpp) REVERT: 0I 79 TRP cc_start: 0.9223 (t60) cc_final: 0.8839 (t60) REVERT: 0I 90 LEU cc_start: 0.9039 (mm) cc_final: 0.8827 (mm) REVERT: 0I 195 GLU cc_start: 0.4784 (pp20) cc_final: 0.4328 (pp20) REVERT: 0I 212 THR cc_start: 0.8745 (m) cc_final: 0.8532 (p) REVERT: 0I 268 MET cc_start: 0.7453 (mtm) cc_final: 0.7168 (mtm) REVERT: 0I 279 GLN cc_start: 0.7676 (mm110) cc_final: 0.7451 (mm110) REVERT: 0I 285 MET cc_start: 0.8508 (tpp) cc_final: 0.7082 (mpp) REVERT: 0I 287 GLU cc_start: 0.8098 (pt0) cc_final: 0.7789 (pt0) REVERT: 0I 292 VAL cc_start: 0.9108 (t) cc_final: 0.8770 (m) REVERT: 0J 9 ARG cc_start: 0.7765 (ttt180) cc_final: 0.7120 (ttt180) REVERT: 0J 13 GLU cc_start: 0.7408 (mt-10) cc_final: 0.7110 (mt-10) REVERT: 0J 14 MET cc_start: 0.8711 (tmm) cc_final: 0.8417 (tmm) REVERT: 0J 26 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7496 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9497 (mt) cc_final: 0.9263 (mt) REVERT: 0J 38 PHE cc_start: 0.7483 (m-10) cc_final: 0.7072 (m-10) REVERT: 0J 64 ILE cc_start: 0.8989 (pt) cc_final: 0.8691 (pt) REVERT: 0J 73 LYS cc_start: 0.8775 (OUTLIER) cc_final: 0.8512 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9328 (t60) cc_final: 0.8146 (t60) REVERT: 0J 161 ASP cc_start: 0.6158 (t0) cc_final: 0.5693 (t0) REVERT: 0J 162 ASN cc_start: 0.6069 (OUTLIER) cc_final: 0.5796 (t0) REVERT: 0J 250 TYR cc_start: 0.7850 (p90) cc_final: 0.7646 (p90) REVERT: 0J 285 MET cc_start: 0.8152 (mmm) cc_final: 0.7502 (mmm) REVERT: 0J 286 GLN cc_start: 0.8354 (OUTLIER) cc_final: 0.7539 (mp10) REVERT: 0K 13 GLU cc_start: 0.7535 (mt-10) cc_final: 0.7072 (mp0) REVERT: 0K 19 GLU cc_start: 0.6873 (mt-10) cc_final: 0.6194 (mp0) REVERT: 0K 26 GLU cc_start: 0.8393 (mt-10) cc_final: 0.7688 (mt-10) REVERT: 0K 30 LYS cc_start: 0.9035 (mmmm) cc_final: 0.8387 (mtpp) REVERT: 0K 32 ARG cc_start: 0.9072 (tmm-80) cc_final: 0.8691 (ptm-80) REVERT: 0K 38 PHE cc_start: 0.7066 (m-10) cc_final: 0.5649 (m-10) REVERT: 0K 45 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.8027 (mm-30) REVERT: 0K 61 MET cc_start: 0.7899 (mmm) cc_final: 0.7628 (mmm) REVERT: 0K 62 ARG cc_start: 0.9050 (tpt-90) cc_final: 0.8714 (ttt90) REVERT: 0K 75 HIS cc_start: 0.8627 (OUTLIER) cc_final: 0.7896 (m90) REVERT: 0K 77 GLU cc_start: 0.8085 (tt0) cc_final: 0.7565 (tt0) REVERT: 0K 78 THR cc_start: 0.8987 (m) cc_final: 0.8737 (m) REVERT: 0K 82 ILE cc_start: 0.9198 (mt) cc_final: 0.8958 (tt) REVERT: 0K 102 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6349 (tt0) REVERT: 0K 105 ARG cc_start: 0.8181 (ttm110) cc_final: 0.7921 (ttm-80) REVERT: 0K 162 ASN cc_start: 0.5909 (OUTLIER) cc_final: 0.5613 (t0) REVERT: 0K 163 PHE cc_start: 0.6679 (m-80) cc_final: 0.6466 (m-80) REVERT: 0K 268 MET cc_start: 0.7577 (mtm) cc_final: 0.7288 (mtm) REVERT: 0K 270 TYR cc_start: 0.8489 (t80) cc_final: 0.8210 (t80) REVERT: 0K 272 GLU cc_start: 0.7655 (tp30) cc_final: 0.7365 (tp30) REVERT: 0K 287 GLU cc_start: 0.7900 (pt0) cc_final: 0.7353 (pt0) REVERT: 0L 9 ARG cc_start: 0.7877 (ttm-80) cc_final: 0.7540 (ttm170) REVERT: 0L 12 ILE cc_start: 0.8815 (mt) cc_final: 0.8583 (mm) REVERT: 0L 13 GLU cc_start: 0.7869 (mp0) cc_final: 0.7386 (mp0) REVERT: 0L 14 MET cc_start: 0.8514 (tmm) cc_final: 0.8069 (tmm) REVERT: 0L 26 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7878 (tm-30) REVERT: 0L 27 LYS cc_start: 0.9359 (mttt) cc_final: 0.8896 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9244 (mmtt) cc_final: 0.8970 (mtpp) REVERT: 0L 38 PHE cc_start: 0.7030 (m-10) cc_final: 0.6680 (m-10) REVERT: 0L 45 GLU cc_start: 0.8428 (mm-30) cc_final: 0.8187 (tp30) REVERT: 0L 73 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.8212 (mtpp) REVERT: 0L 161 ASP cc_start: 0.5813 (t0) cc_final: 0.5554 (t0) REVERT: 0L 163 PHE cc_start: 0.6736 (m-80) cc_final: 0.6444 (m-80) REVERT: 0L 200 LYS cc_start: 0.7390 (OUTLIER) cc_final: 0.6849 (mmtm) REVERT: 0L 252 GLU cc_start: 0.7220 (tp30) cc_final: 0.7011 (tp30) REVERT: 0L 268 MET cc_start: 0.7604 (mtm) cc_final: 0.7321 (mtm) REVERT: 0L 292 VAL cc_start: 0.9134 (t) cc_final: 0.8777 (m) REVERT: A 35 LEU cc_start: 0.8924 (mt) cc_final: 0.8587 (mt) REVERT: A 41 LYS cc_start: 0.8677 (mttt) cc_final: 0.8363 (mtmt) REVERT: A 48 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7290 (pp20) REVERT: B 20 LEU cc_start: 0.7887 (OUTLIER) cc_final: 0.7472 (tt) REVERT: B 38 LYS cc_start: 0.8648 (ttmm) cc_final: 0.8072 (tttm) REVERT: B 41 LYS cc_start: 0.9128 (mttt) cc_final: 0.8705 (mttt) REVERT: B 61 ASN cc_start: 0.7484 (m-40) cc_final: 0.7243 (m110) REVERT: C 19 GLN cc_start: 0.7486 (tp40) cc_final: 0.7178 (tp40) REVERT: C 21 TYR cc_start: 0.8629 (t80) cc_final: 0.8155 (t80) REVERT: C 33 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8691 (mm) REVERT: C 38 LYS cc_start: 0.8766 (tptt) cc_final: 0.8239 (tptt) REVERT: C 39 MET cc_start: 0.8173 (mmm) cc_final: 0.7707 (mtm) REVERT: C 48 GLU cc_start: 0.7696 (tt0) cc_final: 0.7104 (tp30) REVERT: C 64 MET cc_start: 0.5649 (mtt) cc_final: 0.5420 (mtt) REVERT: D 38 LYS cc_start: 0.8736 (mttm) cc_final: 0.8379 (mtpt) REVERT: D 41 LYS cc_start: 0.8369 (mtmm) cc_final: 0.7984 (mtmm) REVERT: D 43 ILE cc_start: 0.8664 (mt) cc_final: 0.7691 (mt) REVERT: D 45 TYR cc_start: 0.7686 (m-10) cc_final: 0.7415 (m-10) REVERT: D 46 LEU cc_start: 0.8932 (mt) cc_final: 0.8395 (mt) REVERT: D 48 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7103 (pp20) REVERT: D 49 ILE cc_start: 0.7714 (mm) cc_final: 0.7333 (mm) REVERT: E 20 LEU cc_start: 0.7805 (OUTLIER) cc_final: 0.7538 (tt) REVERT: E 37 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.6812 (pm20) REVERT: E 38 LYS cc_start: 0.8607 (ttmm) cc_final: 0.8124 (tttm) REVERT: E 41 LYS cc_start: 0.9106 (mttt) cc_final: 0.8845 (mttt) REVERT: E 45 TYR cc_start: 0.7338 (t80) cc_final: 0.7119 (t80) REVERT: E 48 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7711 (pm20) REVERT: E 58 GLU cc_start: 0.8833 (tp30) cc_final: 0.8619 (tp30) REVERT: E 64 MET cc_start: 0.5173 (tpp) cc_final: 0.4800 (tpp) REVERT: F 21 TYR cc_start: 0.8446 (t80) cc_final: 0.7957 (t80) REVERT: F 22 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7829 (mm-30) REVERT: F 42 ILE cc_start: 0.9191 (OUTLIER) cc_final: 0.8794 (mm) REVERT: F 45 TYR cc_start: 0.8629 (t80) cc_final: 0.7378 (t80) REVERT: F 48 GLU cc_start: 0.7893 (tt0) cc_final: 0.6931 (tp30) REVERT: F 51 LYS cc_start: 0.8516 (ttpp) cc_final: 0.8100 (ttpp) REVERT: F 61 ASN cc_start: 0.7546 (m110) cc_final: 0.7219 (m110) REVERT: G 35 LEU cc_start: 0.8997 (mt) cc_final: 0.7819 (mt) REVERT: G 39 MET cc_start: 0.7915 (mmm) cc_final: 0.7467 (mmm) REVERT: G 41 LYS cc_start: 0.8716 (ttpt) cc_final: 0.8370 (ptpp) REVERT: G 64 MET cc_start: 0.6600 (tmm) cc_final: 0.6357 (tmm) REVERT: H 38 LYS cc_start: 0.8233 (tttm) cc_final: 0.7975 (tttm) REVERT: H 39 MET cc_start: 0.8265 (ttp) cc_final: 0.7032 (ttp) REVERT: H 45 TYR cc_start: 0.7583 (t80) cc_final: 0.6944 (t80) REVERT: H 48 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7715 (pm20) REVERT: H 54 ASN cc_start: 0.7394 (m-40) cc_final: 0.7155 (m-40) REVERT: H 65 GLU cc_start: 0.7681 (tm-30) cc_final: 0.7372 (pp20) REVERT: I 17 MET cc_start: 0.8383 (mmp) cc_final: 0.8046 (mmp) REVERT: I 22 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7710 (mt-10) REVERT: I 31 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7835 (mt-10) REVERT: I 48 GLU cc_start: 0.7731 (tt0) cc_final: 0.6578 (tp30) REVERT: I 55 GLU cc_start: 0.8383 (mt-10) cc_final: 0.7867 (mt-10) REVERT: I 64 MET cc_start: 0.6352 (mtt) cc_final: 0.5980 (ptp) REVERT: J 27 THR cc_start: 0.8624 (m) cc_final: 0.8012 (p) REVERT: J 35 LEU cc_start: 0.8994 (mt) cc_final: 0.8569 (mt) REVERT: J 48 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7362 (pp20) REVERT: K 38 LYS cc_start: 0.8574 (ttmm) cc_final: 0.8299 (tttm) REVERT: K 39 MET cc_start: 0.8366 (ttp) cc_final: 0.8050 (ttp) REVERT: K 41 LYS cc_start: 0.9101 (mttt) cc_final: 0.8668 (mttt) REVERT: K 61 ASN cc_start: 0.7488 (m-40) cc_final: 0.7241 (m110) REVERT: L 19 GLN cc_start: 0.7523 (tp40) cc_final: 0.7165 (tp40) REVERT: L 21 TYR cc_start: 0.8640 (t80) cc_final: 0.8226 (t80) REVERT: L 48 GLU cc_start: 0.7981 (tt0) cc_final: 0.7679 (tt0) REVERT: L 64 MET cc_start: 0.5792 (mtt) cc_final: 0.5574 (mtt) REVERT: M 45 TYR cc_start: 0.7672 (m-10) cc_final: 0.7432 (m-10) REVERT: M 46 LEU cc_start: 0.8961 (mt) cc_final: 0.8452 (mt) REVERT: M 48 GLU cc_start: 0.7782 (tm-30) cc_final: 0.7107 (pp20) REVERT: M 49 ILE cc_start: 0.7697 (mm) cc_final: 0.7329 (mm) REVERT: N 21 TYR cc_start: 0.6299 (t80) cc_final: 0.6021 (t80) REVERT: N 38 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.8172 (tttm) REVERT: N 48 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7642 (pm20) REVERT: N 58 GLU cc_start: 0.8832 (tp30) cc_final: 0.8622 (tp30) REVERT: N 64 MET cc_start: 0.5150 (tpp) cc_final: 0.4787 (tpp) REVERT: O 22 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7744 (mm-30) REVERT: O 39 MET cc_start: 0.8077 (mtt) cc_final: 0.7783 (mtt) REVERT: O 42 ILE cc_start: 0.9119 (mt) cc_final: 0.8869 (mm) REVERT: O 45 TYR cc_start: 0.8656 (t80) cc_final: 0.7408 (t80) REVERT: O 48 GLU cc_start: 0.7905 (tt0) cc_final: 0.6942 (tp30) REVERT: O 51 LYS cc_start: 0.8489 (ttpp) cc_final: 0.8080 (ttpp) REVERT: O 61 ASN cc_start: 0.7541 (m110) cc_final: 0.7214 (m110) REVERT: P 35 LEU cc_start: 0.8936 (mt) cc_final: 0.7848 (mt) REVERT: P 38 LYS cc_start: 0.8763 (mttp) cc_final: 0.8116 (mtpp) REVERT: P 39 MET cc_start: 0.7981 (mmm) cc_final: 0.7451 (mmm) REVERT: P 43 ILE cc_start: 0.8671 (mt) cc_final: 0.8422 (mt) REVERT: P 60 TRP cc_start: 0.5957 (m100) cc_final: 0.5661 (m100) REVERT: Q 20 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7798 (tt) REVERT: Q 23 ARG cc_start: 0.8497 (tpp-160) cc_final: 0.8218 (mmp80) REVERT: Q 37 GLU cc_start: 0.7965 (mp0) cc_final: 0.7707 (mp0) REVERT: Q 38 LYS cc_start: 0.8384 (tttm) cc_final: 0.7915 (tttm) REVERT: Q 39 MET cc_start: 0.8249 (ttp) cc_final: 0.7048 (ttp) REVERT: Q 41 LYS cc_start: 0.9075 (mttt) cc_final: 0.8657 (mttt) REVERT: Q 45 TYR cc_start: 0.7714 (t80) cc_final: 0.7239 (t80) REVERT: Q 48 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7716 (pm20) REVERT: Q 54 ASN cc_start: 0.7396 (m-40) cc_final: 0.7158 (m-40) REVERT: Q 65 GLU cc_start: 0.7677 (tm-30) cc_final: 0.7362 (pp20) REVERT: R 17 MET cc_start: 0.8376 (mmp) cc_final: 0.8044 (mmp) REVERT: R 22 GLU cc_start: 0.8208 (mt-10) cc_final: 0.7678 (mt-10) REVERT: R 37 GLU cc_start: 0.7465 (tm-30) cc_final: 0.7203 (tm-30) REVERT: R 48 GLU cc_start: 0.7724 (tt0) cc_final: 0.6563 (tp30) REVERT: R 55 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7817 (mt-10) REVERT: S 27 THR cc_start: 0.8586 (m) cc_final: 0.7993 (p) REVERT: S 35 LEU cc_start: 0.8839 (mt) cc_final: 0.7693 (mt) REVERT: S 36 LEU cc_start: 0.8539 (mt) cc_final: 0.8332 (mt) REVERT: S 39 MET cc_start: 0.8191 (mmm) cc_final: 0.7412 (mmm) REVERT: S 41 LYS cc_start: 0.8653 (mttt) cc_final: 0.8436 (mtmt) REVERT: S 45 TYR cc_start: 0.7669 (m-10) cc_final: 0.7020 (m-10) REVERT: S 48 GLU cc_start: 0.7748 (tm-30) cc_final: 0.7302 (pp20) REVERT: T 20 LEU cc_start: 0.8044 (OUTLIER) cc_final: 0.7824 (tt) REVERT: T 37 GLU cc_start: 0.7671 (OUTLIER) cc_final: 0.6551 (pm20) REVERT: T 38 LYS cc_start: 0.8658 (ttmm) cc_final: 0.8361 (tttm) REVERT: T 39 MET cc_start: 0.8389 (ttp) cc_final: 0.7314 (ttp) REVERT: T 41 LYS cc_start: 0.9130 (mttt) cc_final: 0.8654 (mttt) REVERT: T 64 MET cc_start: 0.4989 (mtm) cc_final: 0.4788 (tpp) REVERT: U 17 MET cc_start: 0.8431 (mmp) cc_final: 0.8193 (mmp) REVERT: U 19 GLN cc_start: 0.7475 (tp40) cc_final: 0.6976 (tp40) REVERT: U 21 TYR cc_start: 0.8595 (t80) cc_final: 0.8236 (t80) REVERT: U 37 GLU cc_start: 0.6946 (tm-30) cc_final: 0.6649 (tm-30) REVERT: U 38 LYS cc_start: 0.8659 (tptt) cc_final: 0.8097 (tptt) REVERT: U 42 ILE cc_start: 0.9191 (mt) cc_final: 0.8914 (mt) REVERT: U 48 GLU cc_start: 0.7387 (tt0) cc_final: 0.6672 (tp30) REVERT: U 64 MET cc_start: 0.5501 (mtt) cc_final: 0.5282 (mtt) REVERT: V 35 LEU cc_start: 0.9017 (mt) cc_final: 0.8770 (mp) REVERT: V 45 TYR cc_start: 0.7567 (m-10) cc_final: 0.7200 (m-10) REVERT: V 48 GLU cc_start: 0.7630 (tm-30) cc_final: 0.6933 (pp20) REVERT: V 49 ILE cc_start: 0.7689 (mm) cc_final: 0.7405 (mm) REVERT: W 16 MET cc_start: 0.7299 (mmp) cc_final: 0.7093 (mmm) REVERT: W 37 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7264 (pm20) REVERT: W 38 LYS cc_start: 0.8302 (ttmm) cc_final: 0.8033 (tttm) REVERT: W 39 MET cc_start: 0.8597 (ttp) cc_final: 0.8191 (ttp) REVERT: W 41 LYS cc_start: 0.9090 (mttt) cc_final: 0.8807 (mttt) REVERT: W 45 TYR cc_start: 0.7504 (t80) cc_final: 0.7233 (t80) REVERT: W 58 GLU cc_start: 0.8885 (tp30) cc_final: 0.8660 (tp30) REVERT: W 64 MET cc_start: 0.5732 (mtm) cc_final: 0.5047 (tpt) REVERT: X 22 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7657 (mm-30) REVERT: X 40 ASN cc_start: 0.7677 (m-40) cc_final: 0.7090 (m110) REVERT: X 42 ILE cc_start: 0.9114 (mt) cc_final: 0.8900 (mm) REVERT: X 48 GLU cc_start: 0.7910 (tt0) cc_final: 0.7458 (tt0) REVERT: X 51 LYS cc_start: 0.8568 (ttpp) cc_final: 0.8262 (ttpp) REVERT: X 60 TRP cc_start: 0.4184 (m-10) cc_final: 0.2809 (m-10) REVERT: Y 35 LEU cc_start: 0.8886 (mt) cc_final: 0.7611 (mt) REVERT: Y 38 LYS cc_start: 0.8665 (mttp) cc_final: 0.8302 (mmmm) REVERT: Y 39 MET cc_start: 0.8152 (mmm) cc_final: 0.6954 (mmm) REVERT: Y 41 LYS cc_start: 0.8381 (ptpt) cc_final: 0.7985 (ptpp) REVERT: Z 21 TYR cc_start: 0.5895 (t80) cc_final: 0.5466 (t80) REVERT: Z 32 SER cc_start: 0.7953 (t) cc_final: 0.7228 (p) REVERT: Z 37 GLU cc_start: 0.7989 (mp0) cc_final: 0.7561 (mp0) REVERT: Z 38 LYS cc_start: 0.8459 (ttmm) cc_final: 0.8105 (tttm) REVERT: Z 39 MET cc_start: 0.8337 (ttp) cc_final: 0.6960 (ttp) REVERT: Z 41 LYS cc_start: 0.9076 (mttt) cc_final: 0.8723 (mttt) REVERT: Z 45 TYR cc_start: 0.7789 (t80) cc_final: 0.7230 (t80) REVERT: Z 48 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7721 (pm20) REVERT: Z 54 ASN cc_start: 0.7491 (m-40) cc_final: 0.7233 (m-40) REVERT: Z 61 ASN cc_start: 0.7364 (m-40) cc_final: 0.7161 (m110) REVERT: Z 64 MET cc_start: 0.5676 (mtm) cc_final: 0.5421 (tpp) REVERT: Z 65 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7347 (pp20) REVERT: a 22 GLU cc_start: 0.8142 (mt-10) cc_final: 0.7810 (mt-10) REVERT: a 48 GLU cc_start: 0.7754 (tt0) cc_final: 0.6615 (tp30) REVERT: a 55 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7779 (mt-10) REVERT: a 60 TRP cc_start: 0.5114 (m-10) cc_final: 0.4899 (m-10) REVERT: a 64 MET cc_start: 0.6289 (mtt) cc_final: 0.5707 (ptp) REVERT: b 27 THR cc_start: 0.8614 (m) cc_final: 0.8013 (p) REVERT: b 35 LEU cc_start: 0.8920 (mt) cc_final: 0.8599 (mt) REVERT: b 48 GLU cc_start: 0.7884 (tm-30) cc_final: 0.7384 (pp20) REVERT: c 20 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7714 (tt) REVERT: c 37 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7973 (mp0) REVERT: c 38 LYS cc_start: 0.8454 (tttm) cc_final: 0.7911 (tttm) REVERT: c 41 LYS cc_start: 0.9106 (mttt) cc_final: 0.8714 (mttt) REVERT: c 65 GLU cc_start: 0.7643 (tm-30) cc_final: 0.7420 (pp20) REVERT: d 19 GLN cc_start: 0.7386 (tp40) cc_final: 0.7117 (tp40) REVERT: d 21 TYR cc_start: 0.8628 (t80) cc_final: 0.8145 (t80) REVERT: d 38 LYS cc_start: 0.8712 (tptt) cc_final: 0.8245 (tptt) REVERT: d 48 GLU cc_start: 0.7982 (tt0) cc_final: 0.7673 (tt0) REVERT: d 51 LYS cc_start: 0.8445 (ttpp) cc_final: 0.8238 (ttpp) REVERT: d 64 MET cc_start: 0.5801 (mtt) cc_final: 0.5554 (mtt) REVERT: e 35 LEU cc_start: 0.8784 (mt) cc_final: 0.8497 (mp) REVERT: e 45 TYR cc_start: 0.7584 (m-10) cc_final: 0.7241 (m-10) REVERT: e 48 GLU cc_start: 0.7598 (tm-30) cc_final: 0.6716 (pp20) REVERT: e 49 ILE cc_start: 0.7735 (mm) cc_final: 0.7415 (mm) REVERT: f 20 LEU cc_start: 0.7799 (OUTLIER) cc_final: 0.7538 (tt) REVERT: f 37 GLU cc_start: 0.7759 (pm20) cc_final: 0.7395 (pm20) REVERT: f 38 LYS cc_start: 0.8546 (ttmm) cc_final: 0.8006 (tttm) REVERT: f 39 MET cc_start: 0.8275 (ttp) cc_final: 0.7856 (ttp) REVERT: f 41 LYS cc_start: 0.9098 (mttt) cc_final: 0.8843 (mttt) REVERT: f 48 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7701 (pm20) REVERT: f 58 GLU cc_start: 0.8825 (tp30) cc_final: 0.8606 (tp30) REVERT: g 19 GLN cc_start: 0.7782 (tp40) cc_final: 0.7272 (tp40) REVERT: g 21 TYR cc_start: 0.8359 (t80) cc_final: 0.7738 (t80) REVERT: g 22 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7655 (mp0) REVERT: g 38 LYS cc_start: 0.8663 (tptt) cc_final: 0.8250 (tptt) REVERT: g 42 ILE cc_start: 0.9063 (mt) cc_final: 0.8789 (mt) REVERT: g 48 GLU cc_start: 0.7848 (tt0) cc_final: 0.6686 (tp30) REVERT: g 51 LYS cc_start: 0.8637 (ttpp) cc_final: 0.7904 (ttpp) REVERT: g 55 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7878 (mt-10) REVERT: h 35 LEU cc_start: 0.8945 (mt) cc_final: 0.7811 (mt) REVERT: h 39 MET cc_start: 0.8035 (mmm) cc_final: 0.7516 (mmm) REVERT: i 38 LYS cc_start: 0.8292 (ttmm) cc_final: 0.8082 (tttm) REVERT: i 39 MET cc_start: 0.8283 (ttp) cc_final: 0.7092 (ttp) REVERT: i 41 LYS cc_start: 0.9071 (mttt) cc_final: 0.8658 (mttt) REVERT: i 45 TYR cc_start: 0.7753 (t80) cc_final: 0.7108 (t80) REVERT: i 48 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: i 54 ASN cc_start: 0.7437 (m-40) cc_final: 0.7199 (m-40) REVERT: i 65 GLU cc_start: 0.7694 (tm-30) cc_final: 0.7367 (pp20) REVERT: j 16 MET cc_start: 0.7889 (mmm) cc_final: 0.7659 (mmm) REVERT: j 22 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7696 (mt-10) REVERT: j 33 LEU cc_start: 0.9179 (mp) cc_final: 0.8841 (mm) REVERT: j 48 GLU cc_start: 0.7736 (tt0) cc_final: 0.6421 (tp30) REVERT: j 51 LYS cc_start: 0.8578 (ttpp) cc_final: 0.7942 (ttpp) REVERT: j 55 GLU cc_start: 0.8253 (mt-10) cc_final: 0.7770 (mt-10) REVERT: j 60 TRP cc_start: 0.5097 (m-10) cc_final: 0.4345 (m-10) REVERT: j 61 ASN cc_start: 0.7342 (m-40) cc_final: 0.7127 (m110) REVERT: j 65 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7877 (mp0) outliers start: 405 outliers final: 276 residues processed: 3615 average time/residue: 0.7680 time to fit residues: 4584.3983 Evaluate side-chains 3711 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 3384 time to evaluate : 6.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 153 ASN Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 119 VAL Chi-restraints excluded: chain 0b residue 124 ASN Chi-restraints excluded: chain 0b residue 144 LEU Chi-restraints excluded: chain 0b residue 174 VAL Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 174 VAL Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 153 ASN Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 119 VAL Chi-restraints excluded: chain 0h residue 124 ASN Chi-restraints excluded: chain 0h residue 144 LEU Chi-restraints excluded: chain 0h residue 174 VAL Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 152 GLN Chi-restraints excluded: chain 0j residue 153 ASN Chi-restraints excluded: chain 0j residue 174 VAL Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 119 VAL Chi-restraints excluded: chain 0k residue 124 ASN Chi-restraints excluded: chain 0k residue 144 LEU Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 133 THR Chi-restraints excluded: chain 0l residue 160 LEU Chi-restraints excluded: chain 0l residue 171 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 8 LEU Chi-restraints excluded: chain 0A residue 10 THR Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 46 SER Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 6 MET Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 45 GLU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 62 ARG Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 90 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 238 ASP Chi-restraints excluded: chain 0B residue 239 LYS Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 95 LEU Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 203 ASP Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 9 ARG Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 166 ASP Chi-restraints excluded: chain 0E residue 212 THR Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0F residue 13 GLU Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 90 LEU Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 235 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 60 TYR Chi-restraints excluded: chain 0G residue 75 HIS Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 166 ASP Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 279 GLN Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 75 HIS Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 92 GLU Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 200 LYS Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 95 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 252 GLU Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 103 ASN Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0J residue 290 MET Chi-restraints excluded: chain 0K residue 12 ILE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 75 HIS Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 102 GLU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 162 ASN Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 252 GLU Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 73 LYS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 95 LEU Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 203 ASP Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 44 HIS Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain B residue 20 LEU Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 44 HIS Chi-restraints excluded: chain E residue 20 LEU Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 44 HIS Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 18 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 34 THR Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 40 ASN Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain S residue 44 HIS Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 24 TYR Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 64 MET Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 24 TYR Chi-restraints excluded: chain a residue 25 LEU Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 44 HIS Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 32 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 52 VAL Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 57 ILE Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 44 HIS Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 64 MET Chi-restraints excluded: chain f residue 20 LEU Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 24 TYR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 805 optimal weight: 0.9990 chunk 94 optimal weight: 0.5980 chunk 476 optimal weight: 0.7980 chunk 610 optimal weight: 0.5980 chunk 472 optimal weight: 4.9990 chunk 703 optimal weight: 1.9990 chunk 466 optimal weight: 0.7980 chunk 832 optimal weight: 0.9990 chunk 521 optimal weight: 4.9990 chunk 507 optimal weight: 2.9990 chunk 384 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 77 ASN ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 153 ASN 0e 77 ASN 0f 155 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 32 GLN 0h 77 ASN 0h 211 ASN ** 0h 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 155 GLN ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 155 GLN 0A 75 HIS 0B 17 GLN 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 279 GLN 0G 75 HIS 0H 17 GLN 0I 17 GLN ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 40 ASN O 47 ASN ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 61 ASN ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7165 moved from start: 0.4962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 73080 Z= 0.221 Angle : 0.702 15.455 98748 Z= 0.360 Chirality : 0.044 0.298 10800 Planarity : 0.004 0.060 12804 Dihedral : 5.277 43.310 9528 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 18.12 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.42 % Favored : 93.57 % Rotamer: Outliers : 5.19 % Allowed : 23.60 % Favored : 71.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -0.60 (0.09), residues: 8664 helix: 1.10 (0.08), residues: 3804 sheet: -1.42 (0.12), residues: 1668 loop : -1.61 (0.11), residues: 3192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP c 60 HIS 0.029 0.002 HIS0K 75 PHE 0.049 0.002 PHE0a 104 TYR 0.032 0.002 TYR0I 86 ARG 0.012 0.001 ARG0A 122 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3835 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 3428 time to evaluate : 6.524 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: 0a 10 ARG cc_start: 0.7909 (mtp180) cc_final: 0.7539 (mtp180) REVERT: 0a 14 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7787 (mm-30) REVERT: 0a 20 ARG cc_start: 0.8311 (mtm-85) cc_final: 0.7958 (mtm-85) REVERT: 0a 23 TRP cc_start: 0.7890 (m100) cc_final: 0.7442 (m100) REVERT: 0a 24 PHE cc_start: 0.8456 (t80) cc_final: 0.8162 (t80) REVERT: 0a 38 LEU cc_start: 0.8214 (mt) cc_final: 0.7875 (mt) REVERT: 0a 54 GLU cc_start: 0.7051 (tt0) cc_final: 0.6747 (tt0) REVERT: 0a 71 ILE cc_start: 0.7646 (OUTLIER) cc_final: 0.7404 (pt) REVERT: 0a 100 TYR cc_start: 0.7891 (t80) cc_final: 0.7271 (t80) REVERT: 0a 143 GLU cc_start: 0.7685 (tp30) cc_final: 0.6898 (tp30) REVERT: 0a 145 LYS cc_start: 0.8819 (tmtt) cc_final: 0.8585 (tmtt) REVERT: 0a 160 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8601 (mp) REVERT: 0a 173 GLN cc_start: 0.8541 (mm110) cc_final: 0.8289 (mm110) REVERT: 0a 177 GLN cc_start: 0.8523 (mt0) cc_final: 0.8269 (mt0) REVERT: 0a 196 ILE cc_start: 0.9061 (mm) cc_final: 0.8751 (tp) REVERT: 0a 205 TYR cc_start: 0.7958 (t80) cc_final: 0.7732 (t80) REVERT: 0a 213 GLN cc_start: 0.8560 (tp40) cc_final: 0.8078 (tp40) REVERT: 0a 219 ASN cc_start: 0.8127 (m-40) cc_final: 0.7807 (t0) REVERT: 0a 220 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7872 (mt-10) REVERT: 0a 222 MET cc_start: 0.7720 (mmp) cc_final: 0.7219 (mmp) REVERT: 0a 249 GLN cc_start: 0.8019 (tt0) cc_final: 0.7178 (tt0) REVERT: 0b 10 ARG cc_start: 0.8055 (mtt180) cc_final: 0.7694 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7445 (tp) cc_final: 0.6165 (tp) REVERT: 0b 16 GLN cc_start: 0.8305 (mm-40) cc_final: 0.7566 (mm-40) REVERT: 0b 29 ASN cc_start: 0.8269 (m-40) cc_final: 0.8025 (m-40) REVERT: 0b 34 LEU cc_start: 0.8049 (mt) cc_final: 0.7650 (mt) REVERT: 0b 38 LEU cc_start: 0.7963 (mt) cc_final: 0.7649 (mt) REVERT: 0b 40 GLU cc_start: 0.6314 (tp30) cc_final: 0.5886 (tp30) REVERT: 0b 43 ASN cc_start: 0.7677 (m-40) cc_final: 0.7458 (m-40) REVERT: 0b 71 ILE cc_start: 0.7695 (OUTLIER) cc_final: 0.7469 (pt) REVERT: 0b 87 TYR cc_start: 0.6730 (m-10) cc_final: 0.6404 (m-10) REVERT: 0b 100 TYR cc_start: 0.7989 (t80) cc_final: 0.7374 (t80) REVERT: 0b 107 TYR cc_start: 0.5120 (m-10) cc_final: 0.4892 (m-10) REVERT: 0b 136 LEU cc_start: 0.9080 (tp) cc_final: 0.8736 (tp) REVERT: 0b 140 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7807 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8664 (mt) cc_final: 0.8350 (mm) REVERT: 0b 143 GLU cc_start: 0.7836 (tp30) cc_final: 0.6981 (tp30) REVERT: 0b 146 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7993 (mm-30) REVERT: 0b 152 GLN cc_start: 0.8500 (mt0) cc_final: 0.8279 (tt0) REVERT: 0b 172 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8234 (mmtt) REVERT: 0b 173 GLN cc_start: 0.8287 (mm-40) cc_final: 0.8008 (mm110) REVERT: 0b 209 LYS cc_start: 0.8511 (mmtt) cc_final: 0.7952 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9017 (tttp) cc_final: 0.8414 (tppt) REVERT: 0b 219 ASN cc_start: 0.8075 (m-40) cc_final: 0.7755 (t0) REVERT: 0b 222 MET cc_start: 0.8169 (mmp) cc_final: 0.7146 (mmm) REVERT: 0b 257 PHE cc_start: 0.7666 (m-10) cc_final: 0.7438 (m-80) REVERT: 0c 12 ILE cc_start: 0.7566 (tp) cc_final: 0.6909 (tp) REVERT: 0c 14 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7754 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8339 (mm-40) cc_final: 0.7675 (mm-40) REVERT: 0c 38 LEU cc_start: 0.7909 (mt) cc_final: 0.7543 (mt) REVERT: 0c 40 GLU cc_start: 0.6464 (tp30) cc_final: 0.5785 (tp30) REVERT: 0c 43 ASN cc_start: 0.7727 (m-40) cc_final: 0.7486 (m-40) REVERT: 0c 52 PHE cc_start: 0.7939 (t80) cc_final: 0.7443 (t80) REVERT: 0c 54 GLU cc_start: 0.7121 (tt0) cc_final: 0.6807 (tt0) REVERT: 0c 58 HIS cc_start: 0.7538 (m-70) cc_final: 0.7133 (m90) REVERT: 0c 60 PHE cc_start: 0.8049 (m-10) cc_final: 0.7703 (m-10) REVERT: 0c 68 ASP cc_start: 0.7706 (t0) cc_final: 0.7167 (t0) REVERT: 0c 71 ILE cc_start: 0.7571 (OUTLIER) cc_final: 0.7099 (pt) REVERT: 0c 100 TYR cc_start: 0.7973 (t80) cc_final: 0.7329 (t80) REVERT: 0c 145 LYS cc_start: 0.8590 (tmtt) cc_final: 0.8142 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8591 (mm-30) cc_final: 0.7595 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8865 (mt) cc_final: 0.8395 (mt) REVERT: 0c 149 SER cc_start: 0.8838 (m) cc_final: 0.8225 (p) REVERT: 0c 152 GLN cc_start: 0.8534 (mt0) cc_final: 0.7947 (mt0) REVERT: 0c 194 ASP cc_start: 0.7878 (m-30) cc_final: 0.7638 (m-30) REVERT: 0c 205 TYR cc_start: 0.7654 (t80) cc_final: 0.7050 (t80) REVERT: 0c 211 ASN cc_start: 0.8846 (t0) cc_final: 0.8322 (t0) REVERT: 0c 219 ASN cc_start: 0.7962 (m-40) cc_final: 0.7568 (t0) REVERT: 0c 249 GLN cc_start: 0.7996 (tt0) cc_final: 0.7321 (tt0) REVERT: 0c 257 PHE cc_start: 0.7425 (m-10) cc_final: 0.7206 (m-80) REVERT: 0d 10 ARG cc_start: 0.7902 (mtp180) cc_final: 0.7615 (mtp180) REVERT: 0d 14 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7767 (mm-30) REVERT: 0d 23 TRP cc_start: 0.7874 (m100) cc_final: 0.7227 (m100) REVERT: 0d 38 LEU cc_start: 0.8211 (mt) cc_final: 0.7860 (mt) REVERT: 0d 54 GLU cc_start: 0.7062 (tt0) cc_final: 0.6764 (tt0) REVERT: 0d 100 TYR cc_start: 0.7934 (t80) cc_final: 0.7398 (t80) REVERT: 0d 135 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7616 (tm-30) REVERT: 0d 141 LEU cc_start: 0.8674 (mt) cc_final: 0.8426 (mm) REVERT: 0d 143 GLU cc_start: 0.7659 (tp30) cc_final: 0.6859 (tp30) REVERT: 0d 152 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.8286 (tt0) REVERT: 0d 171 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8453 (mt) REVERT: 0d 172 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8406 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8528 (mt0) cc_final: 0.8236 (mt0) REVERT: 0d 205 TYR cc_start: 0.7836 (t80) cc_final: 0.7560 (t80) REVERT: 0d 213 GLN cc_start: 0.8563 (tp40) cc_final: 0.8068 (tp40) REVERT: 0d 219 ASN cc_start: 0.8118 (m-40) cc_final: 0.7803 (t0) REVERT: 0d 220 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7908 (mt-10) REVERT: 0d 222 MET cc_start: 0.7718 (mmp) cc_final: 0.7199 (mmp) REVERT: 0d 228 LYS cc_start: 0.8120 (mttp) cc_final: 0.7729 (mtmm) REVERT: 0d 249 GLN cc_start: 0.7980 (tt0) cc_final: 0.7685 (tt0) REVERT: 0d 257 PHE cc_start: 0.7639 (m-10) cc_final: 0.7196 (m-10) REVERT: 0e 10 ARG cc_start: 0.8132 (mtt180) cc_final: 0.7745 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8136 (mm) cc_final: 0.6780 (mm) REVERT: 0e 16 GLN cc_start: 0.8385 (mm110) cc_final: 0.7556 (mm110) REVERT: 0e 34 LEU cc_start: 0.8108 (mt) cc_final: 0.7837 (mt) REVERT: 0e 38 LEU cc_start: 0.8038 (mt) cc_final: 0.7716 (mt) REVERT: 0e 40 GLU cc_start: 0.6497 (tp30) cc_final: 0.5767 (tp30) REVERT: 0e 43 ASN cc_start: 0.7667 (m-40) cc_final: 0.7445 (m-40) REVERT: 0e 87 TYR cc_start: 0.6511 (m-10) cc_final: 0.6295 (m-10) REVERT: 0e 100 TYR cc_start: 0.7872 (t80) cc_final: 0.7302 (t80) REVERT: 0e 104 PHE cc_start: 0.4671 (m-10) cc_final: 0.4341 (m-10) REVERT: 0e 143 GLU cc_start: 0.7769 (tp30) cc_final: 0.7004 (tp30) REVERT: 0e 146 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8022 (mm-30) REVERT: 0e 172 LYS cc_start: 0.8623 (mmtt) cc_final: 0.8354 (mmtt) REVERT: 0e 201 THR cc_start: 0.9043 (m) cc_final: 0.8712 (p) REVERT: 0e 209 LYS cc_start: 0.8570 (mmtt) cc_final: 0.8027 (mmtt) REVERT: 0e 211 ASN cc_start: 0.8860 (t160) cc_final: 0.8624 (t0) REVERT: 0e 214 LYS cc_start: 0.9013 (tttp) cc_final: 0.8427 (tppt) REVERT: 0e 219 ASN cc_start: 0.7920 (m-40) cc_final: 0.7630 (t0) REVERT: 0e 257 PHE cc_start: 0.7518 (m-80) cc_final: 0.7173 (m-80) REVERT: 0f 12 ILE cc_start: 0.7593 (tp) cc_final: 0.6994 (tp) REVERT: 0f 14 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7784 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8381 (mm-40) cc_final: 0.7780 (mm-40) REVERT: 0f 23 TRP cc_start: 0.7882 (m100) cc_final: 0.7338 (m100) REVERT: 0f 34 LEU cc_start: 0.8075 (mt) cc_final: 0.7801 (mt) REVERT: 0f 38 LEU cc_start: 0.7908 (mt) cc_final: 0.7500 (mt) REVERT: 0f 40 GLU cc_start: 0.6450 (tp30) cc_final: 0.5781 (tp30) REVERT: 0f 43 ASN cc_start: 0.7576 (m-40) cc_final: 0.7368 (m-40) REVERT: 0f 52 PHE cc_start: 0.8002 (t80) cc_final: 0.7575 (t80) REVERT: 0f 54 GLU cc_start: 0.7064 (tt0) cc_final: 0.6737 (tt0) REVERT: 0f 58 HIS cc_start: 0.7636 (m-70) cc_final: 0.7235 (m90) REVERT: 0f 60 PHE cc_start: 0.8057 (m-10) cc_final: 0.7712 (m-10) REVERT: 0f 68 ASP cc_start: 0.7676 (t0) cc_final: 0.7126 (t0) REVERT: 0f 71 ILE cc_start: 0.7553 (OUTLIER) cc_final: 0.7080 (pt) REVERT: 0f 100 TYR cc_start: 0.7946 (t80) cc_final: 0.7329 (t80) REVERT: 0f 144 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8559 (tt) REVERT: 0f 145 LYS cc_start: 0.8721 (tmtt) cc_final: 0.8314 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8575 (mm-30) cc_final: 0.7742 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8861 (mt) cc_final: 0.8366 (mt) REVERT: 0f 149 SER cc_start: 0.8858 (m) cc_final: 0.8222 (p) REVERT: 0f 152 GLN cc_start: 0.8456 (mt0) cc_final: 0.7948 (mt0) REVERT: 0f 194 ASP cc_start: 0.7875 (m-30) cc_final: 0.7636 (m-30) REVERT: 0f 205 TYR cc_start: 0.7642 (t80) cc_final: 0.7079 (t80) REVERT: 0f 211 ASN cc_start: 0.8831 (t0) cc_final: 0.8340 (t0) REVERT: 0f 222 MET cc_start: 0.8408 (mmm) cc_final: 0.8061 (mmm) REVERT: 0f 228 LYS cc_start: 0.8265 (mttp) cc_final: 0.7823 (mtmm) REVERT: 0f 249 GLN cc_start: 0.7986 (tt0) cc_final: 0.7279 (tt0) REVERT: 0f 257 PHE cc_start: 0.7423 (m-10) cc_final: 0.7196 (m-80) REVERT: 0g 10 ARG cc_start: 0.7704 (mtp180) cc_final: 0.7405 (mtp180) REVERT: 0g 20 ARG cc_start: 0.8328 (mtm-85) cc_final: 0.7985 (mtm-85) REVERT: 0g 23 TRP cc_start: 0.7872 (m100) cc_final: 0.7400 (m100) REVERT: 0g 38 LEU cc_start: 0.8201 (mt) cc_final: 0.7902 (mt) REVERT: 0g 54 GLU cc_start: 0.7058 (tt0) cc_final: 0.6750 (tt0) REVERT: 0g 100 TYR cc_start: 0.7934 (t80) cc_final: 0.7399 (t80) REVERT: 0g 141 LEU cc_start: 0.8697 (mt) cc_final: 0.8410 (mt) REVERT: 0g 143 GLU cc_start: 0.7681 (tp30) cc_final: 0.6889 (tp30) REVERT: 0g 145 LYS cc_start: 0.8818 (tmtt) cc_final: 0.8516 (tmtt) REVERT: 0g 173 GLN cc_start: 0.8535 (mm110) cc_final: 0.8298 (mm110) REVERT: 0g 177 GLN cc_start: 0.8528 (mt0) cc_final: 0.8242 (mt0) REVERT: 0g 196 ILE cc_start: 0.9066 (mm) cc_final: 0.8734 (tp) REVERT: 0g 213 GLN cc_start: 0.8595 (tp40) cc_final: 0.8109 (tp40) REVERT: 0g 219 ASN cc_start: 0.8115 (m-40) cc_final: 0.7798 (t0) REVERT: 0g 220 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7865 (mt-10) REVERT: 0g 222 MET cc_start: 0.7728 (mmp) cc_final: 0.7225 (mmp) REVERT: 0g 249 GLN cc_start: 0.7952 (tt0) cc_final: 0.7660 (tt0) REVERT: 0g 257 PHE cc_start: 0.7620 (m-10) cc_final: 0.7206 (m-10) REVERT: 0h 10 ARG cc_start: 0.7813 (mtt180) cc_final: 0.7064 (ttt180) REVERT: 0h 29 ASN cc_start: 0.8244 (m-40) cc_final: 0.7993 (m-40) REVERT: 0h 34 LEU cc_start: 0.8069 (mt) cc_final: 0.7775 (mt) REVERT: 0h 38 LEU cc_start: 0.7972 (mt) cc_final: 0.7659 (mt) REVERT: 0h 43 ASN cc_start: 0.7683 (m-40) cc_final: 0.7463 (m-40) REVERT: 0h 71 ILE cc_start: 0.7702 (OUTLIER) cc_final: 0.7478 (pt) REVERT: 0h 87 TYR cc_start: 0.6690 (m-10) cc_final: 0.6360 (m-10) REVERT: 0h 100 TYR cc_start: 0.8000 (t80) cc_final: 0.7387 (t80) REVERT: 0h 136 LEU cc_start: 0.9054 (tp) cc_final: 0.8738 (tp) REVERT: 0h 140 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7805 (mm-30) REVERT: 0h 141 LEU cc_start: 0.8652 (mt) cc_final: 0.8437 (mm) REVERT: 0h 143 GLU cc_start: 0.7863 (tp30) cc_final: 0.7014 (tp30) REVERT: 0h 146 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8147 (mm-30) REVERT: 0h 172 LYS cc_start: 0.8616 (mmtt) cc_final: 0.8261 (mmtt) REVERT: 0h 173 GLN cc_start: 0.8324 (mm110) cc_final: 0.8079 (mm110) REVERT: 0h 209 LYS cc_start: 0.8521 (mmtt) cc_final: 0.7980 (mmtt) REVERT: 0h 214 LYS cc_start: 0.9037 (tttp) cc_final: 0.8417 (tppt) REVERT: 0h 219 ASN cc_start: 0.8080 (m-40) cc_final: 0.7701 (t0) REVERT: 0h 257 PHE cc_start: 0.7628 (m-10) cc_final: 0.7415 (m-80) REVERT: 0i 12 ILE cc_start: 0.7485 (tp) cc_final: 0.6851 (tp) REVERT: 0i 14 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8023 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8365 (mm-40) cc_final: 0.7743 (mm-40) REVERT: 0i 34 LEU cc_start: 0.8207 (mt) cc_final: 0.7950 (mt) REVERT: 0i 38 LEU cc_start: 0.7906 (mt) cc_final: 0.7486 (mt) REVERT: 0i 43 ASN cc_start: 0.7564 (m-40) cc_final: 0.7359 (m-40) REVERT: 0i 52 PHE cc_start: 0.7942 (t80) cc_final: 0.7441 (t80) REVERT: 0i 60 PHE cc_start: 0.7895 (m-10) cc_final: 0.7545 (m-10) REVERT: 0i 66 TYR cc_start: 0.6704 (t80) cc_final: 0.6437 (t80) REVERT: 0i 68 ASP cc_start: 0.7708 (t0) cc_final: 0.6352 (t0) REVERT: 0i 100 TYR cc_start: 0.8039 (t80) cc_final: 0.7389 (t80) REVERT: 0i 144 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8558 (tt) REVERT: 0i 145 LYS cc_start: 0.8632 (tmtt) cc_final: 0.8312 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7757 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8858 (mt) cc_final: 0.8364 (mt) REVERT: 0i 149 SER cc_start: 0.8849 (m) cc_final: 0.8230 (p) REVERT: 0i 152 GLN cc_start: 0.8534 (mt0) cc_final: 0.7940 (mt0) REVERT: 0i 172 LYS cc_start: 0.8604 (mmtt) cc_final: 0.8232 (mmmm) REVERT: 0i 177 GLN cc_start: 0.8387 (mt0) cc_final: 0.7787 (mm110) REVERT: 0i 194 ASP cc_start: 0.7881 (m-30) cc_final: 0.7632 (m-30) REVERT: 0i 205 TYR cc_start: 0.7639 (t80) cc_final: 0.7050 (t80) REVERT: 0i 211 ASN cc_start: 0.8857 (t0) cc_final: 0.8330 (t0) REVERT: 0i 217 VAL cc_start: 0.8825 (t) cc_final: 0.8610 (p) REVERT: 0i 219 ASN cc_start: 0.7974 (m-40) cc_final: 0.7536 (t0) REVERT: 0i 220 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7680 (mt-10) REVERT: 0i 249 GLN cc_start: 0.7993 (tt0) cc_final: 0.7315 (tt0) REVERT: 0i 257 PHE cc_start: 0.7435 (m-10) cc_final: 0.7206 (m-80) REVERT: 0j 13 ASN cc_start: 0.7762 (m-40) cc_final: 0.6087 (m-40) REVERT: 0j 14 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7822 (mm-30) REVERT: 0j 22 ARG cc_start: 0.8283 (mtp180) cc_final: 0.7990 (mtm110) REVERT: 0j 25 ILE cc_start: 0.8142 (mt) cc_final: 0.7917 (mt) REVERT: 0j 38 LEU cc_start: 0.8212 (mt) cc_final: 0.7868 (mt) REVERT: 0j 54 GLU cc_start: 0.7017 (tt0) cc_final: 0.6705 (tt0) REVERT: 0j 100 TYR cc_start: 0.7915 (t80) cc_final: 0.7263 (t80) REVERT: 0j 143 GLU cc_start: 0.7673 (tp30) cc_final: 0.6888 (tp30) REVERT: 0j 160 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8605 (mp) REVERT: 0j 172 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8395 (mmmm) REVERT: 0j 173 GLN cc_start: 0.8513 (mm110) cc_final: 0.8253 (mm110) REVERT: 0j 177 GLN cc_start: 0.8518 (mt0) cc_final: 0.8253 (mt0) REVERT: 0j 186 PHE cc_start: 0.9079 (t80) cc_final: 0.8576 (t80) REVERT: 0j 196 ILE cc_start: 0.9038 (mm) cc_final: 0.8729 (tp) REVERT: 0j 205 TYR cc_start: 0.7840 (t80) cc_final: 0.7626 (t80) REVERT: 0j 213 GLN cc_start: 0.8584 (tp40) cc_final: 0.8094 (tp40) REVERT: 0j 219 ASN cc_start: 0.8122 (m-40) cc_final: 0.7800 (t0) REVERT: 0j 220 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7972 (mt-10) REVERT: 0j 222 MET cc_start: 0.7743 (mmp) cc_final: 0.7235 (mmp) REVERT: 0j 228 LYS cc_start: 0.8169 (mttp) cc_final: 0.7748 (mtmm) REVERT: 0j 249 GLN cc_start: 0.8018 (tt0) cc_final: 0.7725 (tt0) REVERT: 0j 257 PHE cc_start: 0.7471 (m-10) cc_final: 0.7059 (m-10) REVERT: 0k 10 ARG cc_start: 0.7788 (mtt180) cc_final: 0.7020 (ttt180) REVERT: 0k 34 LEU cc_start: 0.7984 (mt) cc_final: 0.7712 (mt) REVERT: 0k 38 LEU cc_start: 0.7974 (mt) cc_final: 0.7687 (mt) REVERT: 0k 43 ASN cc_start: 0.7679 (m-40) cc_final: 0.7469 (m-40) REVERT: 0k 87 TYR cc_start: 0.6722 (m-10) cc_final: 0.6401 (m-10) REVERT: 0k 100 TYR cc_start: 0.7990 (t80) cc_final: 0.7378 (t80) REVERT: 0k 107 TYR cc_start: 0.5131 (m-10) cc_final: 0.4895 (m-10) REVERT: 0k 136 LEU cc_start: 0.9052 (tp) cc_final: 0.8712 (tp) REVERT: 0k 140 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7988 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7852 (tp30) cc_final: 0.6971 (tp30) REVERT: 0k 146 GLU cc_start: 0.8513 (mm-30) cc_final: 0.8154 (mm-30) REVERT: 0k 152 GLN cc_start: 0.8522 (mt0) cc_final: 0.8314 (tt0) REVERT: 0k 173 GLN cc_start: 0.8377 (mm-40) cc_final: 0.8103 (mm110) REVERT: 0k 209 LYS cc_start: 0.8537 (mmtt) cc_final: 0.7997 (mmtt) REVERT: 0k 219 ASN cc_start: 0.8078 (m-40) cc_final: 0.7701 (t0) REVERT: 0l 12 ILE cc_start: 0.7603 (tp) cc_final: 0.6952 (tp) REVERT: 0l 14 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7709 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8385 (mm110) cc_final: 0.7725 (mm110) REVERT: 0l 38 LEU cc_start: 0.7932 (mt) cc_final: 0.7563 (mt) REVERT: 0l 40 GLU cc_start: 0.6455 (tp30) cc_final: 0.5778 (tp30) REVERT: 0l 43 ASN cc_start: 0.7731 (m-40) cc_final: 0.7484 (m-40) REVERT: 0l 52 PHE cc_start: 0.7940 (t80) cc_final: 0.7440 (t80) REVERT: 0l 54 GLU cc_start: 0.7135 (tt0) cc_final: 0.6816 (tt0) REVERT: 0l 58 HIS cc_start: 0.7531 (m-70) cc_final: 0.7131 (m90) REVERT: 0l 60 PHE cc_start: 0.8051 (m-10) cc_final: 0.7706 (m-10) REVERT: 0l 66 TYR cc_start: 0.6677 (t80) cc_final: 0.6391 (t80) REVERT: 0l 68 ASP cc_start: 0.7708 (t0) cc_final: 0.6349 (t0) REVERT: 0l 89 GLN cc_start: 0.7371 (tt0) cc_final: 0.7145 (tt0) REVERT: 0l 100 TYR cc_start: 0.7950 (t80) cc_final: 0.7319 (t80) REVERT: 0l 144 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8601 (tt) REVERT: 0l 145 LYS cc_start: 0.8620 (tmtt) cc_final: 0.8331 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8576 (mm-30) cc_final: 0.7818 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8824 (mt) cc_final: 0.8298 (mt) REVERT: 0l 149 SER cc_start: 0.8845 (m) cc_final: 0.8218 (p) REVERT: 0l 152 GLN cc_start: 0.8538 (mt0) cc_final: 0.7946 (mt0) REVERT: 0l 172 LYS cc_start: 0.8561 (mmtt) cc_final: 0.8237 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8552 (mm110) cc_final: 0.8317 (mm-40) REVERT: 0l 177 GLN cc_start: 0.8408 (mt0) cc_final: 0.7823 (mm110) REVERT: 0l 194 ASP cc_start: 0.7866 (m-30) cc_final: 0.7633 (m-30) REVERT: 0l 199 PHE cc_start: 0.8478 (t80) cc_final: 0.8243 (t80) REVERT: 0l 205 TYR cc_start: 0.7656 (t80) cc_final: 0.7061 (t80) REVERT: 0l 211 ASN cc_start: 0.8862 (t0) cc_final: 0.8337 (t0) REVERT: 0l 217 VAL cc_start: 0.8862 (t) cc_final: 0.8661 (p) REVERT: 0l 219 ASN cc_start: 0.7996 (m-40) cc_final: 0.7533 (t0) REVERT: 0l 220 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7643 (mt-10) REVERT: 0l 249 GLN cc_start: 0.7998 (tt0) cc_final: 0.7280 (tt0) REVERT: 0l 257 PHE cc_start: 0.7367 (m-10) cc_final: 0.7133 (m-80) REVERT: 0A 8 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8041 (mp) REVERT: 0A 10 THR cc_start: 0.8558 (OUTLIER) cc_final: 0.8273 (p) REVERT: 0A 14 MET cc_start: 0.8898 (tmm) cc_final: 0.8404 (tmm) REVERT: 0A 28 ILE cc_start: 0.9519 (mt) cc_final: 0.9313 (pt) REVERT: 0A 77 GLU cc_start: 0.7997 (tt0) cc_final: 0.7740 (tp30) REVERT: 0A 79 TRP cc_start: 0.9328 (t60) cc_final: 0.8156 (t60) REVERT: 0A 81 MET cc_start: 0.8097 (ttt) cc_final: 0.7800 (ttt) REVERT: 0A 161 ASP cc_start: 0.4808 (t0) cc_final: 0.4464 (t0) REVERT: 0A 166 ASP cc_start: 0.6691 (OUTLIER) cc_final: 0.6294 (m-30) REVERT: 0A 201 LYS cc_start: 0.7662 (tptt) cc_final: 0.7284 (tptp) REVERT: 0A 268 MET cc_start: 0.7437 (mtm) cc_final: 0.7185 (mtm) REVERT: 0A 281 ILE cc_start: 0.8880 (mt) cc_final: 0.8528 (pt) REVERT: 0A 285 MET cc_start: 0.8377 (mmm) cc_final: 0.6506 (mmm) REVERT: 0A 287 GLU cc_start: 0.7833 (pt0) cc_final: 0.7506 (pt0) REVERT: 0A 292 VAL cc_start: 0.9191 (t) cc_final: 0.8988 (m) REVERT: 0B 9 ARG cc_start: 0.7641 (tmt90) cc_final: 0.6731 (ttt180) REVERT: 0B 10 THR cc_start: 0.8791 (OUTLIER) cc_final: 0.8436 (p) REVERT: 0B 11 TYR cc_start: 0.9035 (t80) cc_final: 0.8609 (t80) REVERT: 0B 26 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7565 (mt-10) REVERT: 0B 27 LYS cc_start: 0.9572 (OUTLIER) cc_final: 0.9323 (ttmm) REVERT: 0B 38 PHE cc_start: 0.7627 (m-10) cc_final: 0.6259 (m-10) REVERT: 0B 45 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8015 (mm-30) REVERT: 0B 63 GLU cc_start: 0.7585 (mp0) cc_final: 0.7359 (mp0) REVERT: 0B 77 GLU cc_start: 0.8070 (tt0) cc_final: 0.7432 (tt0) REVERT: 0B 79 TRP cc_start: 0.9244 (t60) cc_final: 0.8840 (t60) REVERT: 0B 120 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6596 (t0) REVERT: 0B 161 ASP cc_start: 0.5639 (t0) cc_final: 0.5138 (t0) REVERT: 0B 162 ASN cc_start: 0.5943 (OUTLIER) cc_final: 0.5495 (t0) REVERT: 0B 201 LYS cc_start: 0.7699 (tptt) cc_final: 0.7444 (tptt) REVERT: 0B 212 THR cc_start: 0.8562 (m) cc_final: 0.8307 (p) REVERT: 0B 272 GLU cc_start: 0.7646 (tp30) cc_final: 0.7377 (tp30) REVERT: 0B 280 ARG cc_start: 0.8040 (ttt180) cc_final: 0.7587 (mtp85) REVERT: 0B 285 MET cc_start: 0.8714 (mmm) cc_final: 0.8415 (mmt) REVERT: 0C 13 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7130 (mp0) REVERT: 0C 14 MET cc_start: 0.8418 (tmm) cc_final: 0.7986 (tmm) REVERT: 0C 17 GLN cc_start: 0.7825 (mt0) cc_final: 0.7592 (mt0) REVERT: 0C 27 LYS cc_start: 0.9488 (mttt) cc_final: 0.9076 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9264 (mmtt) cc_final: 0.8983 (mtpp) REVERT: 0C 62 ARG cc_start: 0.8884 (tpt-90) cc_final: 0.8474 (ttt90) REVERT: 0C 71 LEU cc_start: 0.8419 (tp) cc_final: 0.8118 (tp) REVERT: 0C 77 GLU cc_start: 0.7846 (tt0) cc_final: 0.7012 (tt0) REVERT: 0C 268 MET cc_start: 0.7638 (mtm) cc_final: 0.7326 (mtm) REVERT: 0C 292 VAL cc_start: 0.9142 (t) cc_final: 0.8845 (m) REVERT: 0D 8 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.7926 (mp) REVERT: 0D 10 THR cc_start: 0.8529 (OUTLIER) cc_final: 0.8219 (p) REVERT: 0D 12 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8476 (tp) REVERT: 0D 13 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7657 (mm-30) REVERT: 0D 14 MET cc_start: 0.8795 (tmm) cc_final: 0.8386 (tmm) REVERT: 0D 26 GLU cc_start: 0.8200 (mt-10) cc_final: 0.7671 (mt-10) REVERT: 0D 38 PHE cc_start: 0.7655 (m-10) cc_final: 0.6218 (m-10) REVERT: 0D 55 PHE cc_start: 0.8917 (t80) cc_final: 0.8632 (t80) REVERT: 0D 61 MET cc_start: 0.7891 (mmm) cc_final: 0.7618 (mmp) REVERT: 0D 75 HIS cc_start: 0.8875 (OUTLIER) cc_final: 0.8056 (m-70) REVERT: 0D 77 GLU cc_start: 0.8207 (tt0) cc_final: 0.7013 (tt0) REVERT: 0D 79 TRP cc_start: 0.9356 (t60) cc_final: 0.8165 (t60) REVERT: 0D 98 TYR cc_start: 0.7627 (p90) cc_final: 0.7353 (p90) REVERT: 0D 118 ARG cc_start: 0.7820 (ttm-80) cc_final: 0.7350 (ttm-80) REVERT: 0D 161 ASP cc_start: 0.5842 (t0) cc_final: 0.5274 (t0) REVERT: 0D 167 LEU cc_start: 0.7288 (OUTLIER) cc_final: 0.6864 (mt) REVERT: 0D 268 MET cc_start: 0.7452 (mtm) cc_final: 0.7191 (mtm) REVERT: 0D 281 ILE cc_start: 0.8891 (mt) cc_final: 0.8542 (pt) REVERT: 0D 285 MET cc_start: 0.8296 (mmm) cc_final: 0.6733 (mmm) REVERT: 0D 287 GLU cc_start: 0.7830 (pt0) cc_final: 0.7444 (pt0) REVERT: 0D 292 VAL cc_start: 0.9221 (t) cc_final: 0.8978 (m) REVERT: 0E 9 ARG cc_start: 0.8117 (OUTLIER) cc_final: 0.7748 (ttm170) REVERT: 0E 14 MET cc_start: 0.8431 (tmm) cc_final: 0.8017 (tmm) REVERT: 0E 17 GLN cc_start: 0.7788 (mt0) cc_final: 0.7561 (mt0) REVERT: 0E 26 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.8117 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9373 (mttt) cc_final: 0.8986 (mtmm) REVERT: 0E 28 ILE cc_start: 0.9587 (mm) cc_final: 0.9273 (mt) REVERT: 0E 30 LYS cc_start: 0.9277 (mmtt) cc_final: 0.8975 (mtpp) REVERT: 0E 71 LEU cc_start: 0.8384 (tp) cc_final: 0.7974 (tp) REVERT: 0E 73 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.7999 (mmmm) REVERT: 0E 79 TRP cc_start: 0.9329 (t60) cc_final: 0.8383 (t60) REVERT: 0E 92 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7781 (mm-30) REVERT: 0E 166 ASP cc_start: 0.6850 (OUTLIER) cc_final: 0.6558 (t0) REVERT: 0E 285 MET cc_start: 0.8125 (mmm) cc_final: 0.6310 (mmm) REVERT: 0E 287 GLU cc_start: 0.7986 (pt0) cc_final: 0.7639 (pt0) REVERT: 0E 292 VAL cc_start: 0.9149 (t) cc_final: 0.8846 (m) REVERT: 0F 38 PHE cc_start: 0.7472 (m-10) cc_final: 0.7216 (m-80) REVERT: 0F 61 MET cc_start: 0.7883 (mmm) cc_final: 0.7604 (mmm) REVERT: 0F 63 GLU cc_start: 0.7617 (mp0) cc_final: 0.7335 (mp0) REVERT: 0F 81 MET cc_start: 0.8303 (ttt) cc_final: 0.7832 (ttt) REVERT: 0F 162 ASN cc_start: 0.6148 (OUTLIER) cc_final: 0.5803 (t0) REVERT: 0F 163 PHE cc_start: 0.6626 (m-80) cc_final: 0.5871 (m-80) REVERT: 0F 200 LYS cc_start: 0.6830 (mmtm) cc_final: 0.6497 (mmtm) REVERT: 0F 254 ARG cc_start: 0.7273 (mtp85) cc_final: 0.6866 (mtp85) REVERT: 0F 280 ARG cc_start: 0.7885 (ttt180) cc_final: 0.7452 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.7992 (mt-10) cc_final: 0.7587 (mt-10) REVERT: 0F 287 GLU cc_start: 0.7957 (pt0) cc_final: 0.7437 (pt0) REVERT: 0F 292 VAL cc_start: 0.9075 (t) cc_final: 0.8771 (m) REVERT: 0G 8 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.7995 (mp) REVERT: 0G 10 THR cc_start: 0.8622 (OUTLIER) cc_final: 0.8242 (p) REVERT: 0G 26 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7681 (mt-10) REVERT: 0G 27 LYS cc_start: 0.9528 (ttpt) cc_final: 0.9316 (ttpt) REVERT: 0G 28 ILE cc_start: 0.9557 (mt) cc_final: 0.9351 (pt) REVERT: 0G 38 PHE cc_start: 0.7709 (m-10) cc_final: 0.6250 (m-10) REVERT: 0G 61 MET cc_start: 0.7946 (mmm) cc_final: 0.7732 (mmp) REVERT: 0G 75 HIS cc_start: 0.8798 (OUTLIER) cc_final: 0.7880 (m90) REVERT: 0G 77 GLU cc_start: 0.8208 (tt0) cc_final: 0.7189 (tt0) REVERT: 0G 79 TRP cc_start: 0.9347 (t60) cc_final: 0.8148 (t60) REVERT: 0G 98 TYR cc_start: 0.7634 (p90) cc_final: 0.7350 (p90) REVERT: 0G 167 LEU cc_start: 0.6768 (mt) cc_final: 0.6533 (mt) REVERT: 0G 268 MET cc_start: 0.7400 (mtm) cc_final: 0.7168 (mtm) REVERT: 0G 281 ILE cc_start: 0.8944 (mt) cc_final: 0.8577 (pt) REVERT: 0G 285 MET cc_start: 0.8290 (mmm) cc_final: 0.6711 (mmm) REVERT: 0H 13 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7273 (mm-30) REVERT: 0H 14 MET cc_start: 0.8017 (tmm) cc_final: 0.7788 (tmm) REVERT: 0H 15 TRP cc_start: 0.9056 (m100) cc_final: 0.8412 (m100) REVERT: 0H 26 GLU cc_start: 0.8341 (mt-10) cc_final: 0.7875 (mt-10) REVERT: 0H 38 PHE cc_start: 0.7453 (m-10) cc_final: 0.7214 (m-80) REVERT: 0H 61 MET cc_start: 0.7896 (mmm) cc_final: 0.7440 (mmm) REVERT: 0H 79 TRP cc_start: 0.9323 (t60) cc_final: 0.8781 (t60) REVERT: 0H 81 MET cc_start: 0.8295 (ttt) cc_final: 0.7882 (ttt) REVERT: 0H 90 LEU cc_start: 0.9061 (mt) cc_final: 0.8816 (mm) REVERT: 0H 279 GLN cc_start: 0.7484 (mt0) cc_final: 0.7087 (mt0) REVERT: 0H 280 ARG cc_start: 0.7866 (ttt180) cc_final: 0.7565 (mtp-110) REVERT: 0H 292 VAL cc_start: 0.9103 (t) cc_final: 0.8853 (m) REVERT: 0I 9 ARG cc_start: 0.7832 (ttm-80) cc_final: 0.7372 (ttm170) REVERT: 0I 12 ILE cc_start: 0.8726 (mt) cc_final: 0.8474 (mm) REVERT: 0I 13 GLU cc_start: 0.7952 (mp0) cc_final: 0.7351 (mp0) REVERT: 0I 26 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7637 (tm-30) REVERT: 0I 28 ILE cc_start: 0.9598 (mm) cc_final: 0.9307 (mt) REVERT: 0I 30 LYS cc_start: 0.9257 (mmtt) cc_final: 0.8813 (mtpp) REVERT: 0I 38 PHE cc_start: 0.6948 (m-10) cc_final: 0.6592 (m-10) REVERT: 0I 71 LEU cc_start: 0.8405 (tp) cc_final: 0.7907 (tp) REVERT: 0I 195 GLU cc_start: 0.4704 (pp20) cc_final: 0.4340 (pp20) REVERT: 0I 200 LYS cc_start: 0.6682 (OUTLIER) cc_final: 0.6004 (mmtm) REVERT: 0I 212 THR cc_start: 0.8672 (m) cc_final: 0.8457 (p) REVERT: 0I 268 MET cc_start: 0.7391 (mtm) cc_final: 0.7168 (mtm) REVERT: 0I 279 GLN cc_start: 0.7679 (mm110) cc_final: 0.7464 (mm110) REVERT: 0I 281 ILE cc_start: 0.9064 (mt) cc_final: 0.8582 (pt) REVERT: 0I 292 VAL cc_start: 0.9148 (t) cc_final: 0.8831 (m) REVERT: 0J 13 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7137 (mt-10) REVERT: 0J 26 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7500 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9501 (mt) cc_final: 0.9274 (mt) REVERT: 0J 38 PHE cc_start: 0.7544 (m-10) cc_final: 0.7107 (m-10) REVERT: 0J 64 ILE cc_start: 0.8878 (pt) cc_final: 0.8670 (pt) REVERT: 0J 71 LEU cc_start: 0.8274 (tp) cc_final: 0.8063 (tp) REVERT: 0J 73 LYS cc_start: 0.8785 (OUTLIER) cc_final: 0.8517 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9349 (t60) cc_final: 0.8129 (t60) REVERT: 0J 161 ASP cc_start: 0.6053 (t0) cc_final: 0.5479 (t0) REVERT: 0J 162 ASN cc_start: 0.5999 (OUTLIER) cc_final: 0.5774 (t0) REVERT: 0J 250 TYR cc_start: 0.7784 (p90) cc_final: 0.7565 (p90) REVERT: 0J 285 MET cc_start: 0.8102 (mmm) cc_final: 0.7469 (mmm) REVERT: 0J 286 GLN cc_start: 0.8515 (OUTLIER) cc_final: 0.7585 (mp10) REVERT: 0K 19 GLU cc_start: 0.6841 (mt-10) cc_final: 0.6170 (mp0) REVERT: 0K 30 LYS cc_start: 0.9041 (mmmm) cc_final: 0.8256 (mtpp) REVERT: 0K 38 PHE cc_start: 0.7191 (m-10) cc_final: 0.5894 (m-10) REVERT: 0K 45 GLU cc_start: 0.8339 (OUTLIER) cc_final: 0.8028 (mm-30) REVERT: 0K 61 MET cc_start: 0.7901 (mmm) cc_final: 0.7600 (mmm) REVERT: 0K 62 ARG cc_start: 0.9088 (tpt-90) cc_final: 0.8844 (ttt90) REVERT: 0K 75 HIS cc_start: 0.8762 (OUTLIER) cc_final: 0.8294 (m-70) REVERT: 0K 77 GLU cc_start: 0.8098 (tt0) cc_final: 0.7454 (tt0) REVERT: 0K 268 MET cc_start: 0.7655 (mtm) cc_final: 0.7450 (mtm) REVERT: 0K 270 TYR cc_start: 0.8449 (t80) cc_final: 0.8239 (t80) REVERT: 0K 272 GLU cc_start: 0.7663 (tp30) cc_final: 0.7374 (tp30) REVERT: 0K 280 ARG cc_start: 0.8235 (mtp85) cc_final: 0.7970 (mtp-110) REVERT: 0K 285 MET cc_start: 0.8787 (mpp) cc_final: 0.8537 (mmm) REVERT: 0L 9 ARG cc_start: 0.7780 (ttm-80) cc_final: 0.7528 (ttm170) REVERT: 0L 12 ILE cc_start: 0.8853 (mt) cc_final: 0.8613 (mm) REVERT: 0L 13 GLU cc_start: 0.7913 (mp0) cc_final: 0.7457 (mp0) REVERT: 0L 14 MET cc_start: 0.8514 (tmm) cc_final: 0.8071 (tmm) REVERT: 0L 17 GLN cc_start: 0.7969 (mt0) cc_final: 0.7678 (mt0) REVERT: 0L 26 GLU cc_start: 0.8126 (tm-30) cc_final: 0.7870 (tm-30) REVERT: 0L 27 LYS cc_start: 0.9337 (mttt) cc_final: 0.9025 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9230 (mmtt) cc_final: 0.8687 (mtpp) REVERT: 0L 32 ARG cc_start: 0.8987 (tmm-80) cc_final: 0.8768 (ttp80) REVERT: 0L 34 LYS cc_start: 0.9159 (mptt) cc_final: 0.8915 (mptt) REVERT: 0L 38 PHE cc_start: 0.6968 (m-10) cc_final: 0.6507 (m-10) REVERT: 0L 62 ARG cc_start: 0.8938 (tpt-90) cc_final: 0.8673 (ttt90) REVERT: 0L 71 LEU cc_start: 0.8393 (tp) cc_final: 0.7994 (tp) REVERT: 0L 79 TRP cc_start: 0.9159 (t60) cc_final: 0.8738 (t60) REVERT: 0L 161 ASP cc_start: 0.5883 (t0) cc_final: 0.5544 (t0) REVERT: 0L 163 PHE cc_start: 0.6618 (m-80) cc_final: 0.6402 (m-80) REVERT: 0L 200 LYS cc_start: 0.7151 (OUTLIER) cc_final: 0.6640 (mmtm) REVERT: 0L 268 MET cc_start: 0.7588 (mtm) cc_final: 0.7300 (mtm) REVERT: 0L 292 VAL cc_start: 0.9138 (t) cc_final: 0.8774 (m) REVERT: A 35 LEU cc_start: 0.8995 (mt) cc_final: 0.8643 (mt) REVERT: A 41 LYS cc_start: 0.8689 (mttt) cc_final: 0.8371 (mtmt) REVERT: A 48 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7380 (pp20) REVERT: B 38 LYS cc_start: 0.8647 (ttmm) cc_final: 0.8390 (tttm) REVERT: B 41 LYS cc_start: 0.9110 (mttt) cc_final: 0.8681 (mttt) REVERT: B 61 ASN cc_start: 0.7539 (m-40) cc_final: 0.7334 (m110) REVERT: C 19 GLN cc_start: 0.7440 (tp40) cc_final: 0.7140 (tp40) REVERT: C 21 TYR cc_start: 0.8637 (t80) cc_final: 0.8125 (t80) REVERT: C 33 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8701 (mm) REVERT: C 38 LYS cc_start: 0.8714 (tptt) cc_final: 0.8202 (tptt) REVERT: C 39 MET cc_start: 0.8162 (mmm) cc_final: 0.7693 (mtm) REVERT: C 48 GLU cc_start: 0.7756 (tt0) cc_final: 0.7137 (tp30) REVERT: C 64 MET cc_start: 0.5725 (mtt) cc_final: 0.5489 (mtt) REVERT: D 38 LYS cc_start: 0.8758 (mttm) cc_final: 0.8382 (mtpt) REVERT: D 41 LYS cc_start: 0.8403 (mtmm) cc_final: 0.7946 (mttt) REVERT: D 43 ILE cc_start: 0.8692 (mt) cc_final: 0.8418 (mt) REVERT: D 45 TYR cc_start: 0.7696 (m-10) cc_final: 0.7285 (m-10) REVERT: D 46 LEU cc_start: 0.8938 (mt) cc_final: 0.8347 (mt) REVERT: D 48 GLU cc_start: 0.7688 (tm-30) cc_final: 0.7030 (pp20) REVERT: D 49 ILE cc_start: 0.7700 (mm) cc_final: 0.7392 (mm) REVERT: D 59 GLU cc_start: 0.7546 (tt0) cc_final: 0.6951 (tm-30) REVERT: D 64 MET cc_start: 0.7205 (mtp) cc_final: 0.6945 (mmm) REVERT: E 37 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7123 (pm20) REVERT: E 38 LYS cc_start: 0.8592 (ttmm) cc_final: 0.8118 (tttm) REVERT: E 41 LYS cc_start: 0.9102 (mttt) cc_final: 0.8840 (mttt) REVERT: E 45 TYR cc_start: 0.7467 (t80) cc_final: 0.7246 (t80) REVERT: E 48 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7696 (pm20) REVERT: E 58 GLU cc_start: 0.8821 (tp30) cc_final: 0.8602 (tp30) REVERT: F 21 TYR cc_start: 0.8353 (t80) cc_final: 0.7871 (t80) REVERT: F 22 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7784 (mm-30) REVERT: F 42 ILE cc_start: 0.9179 (mt) cc_final: 0.8891 (mm) REVERT: F 45 TYR cc_start: 0.8624 (t80) cc_final: 0.7371 (t80) REVERT: F 48 GLU cc_start: 0.7936 (tt0) cc_final: 0.6700 (tp30) REVERT: F 51 LYS cc_start: 0.8510 (ttpp) cc_final: 0.8045 (ttpp) REVERT: F 61 ASN cc_start: 0.7599 (m110) cc_final: 0.7275 (m110) REVERT: G 35 LEU cc_start: 0.8956 (mt) cc_final: 0.7832 (mt) REVERT: G 39 MET cc_start: 0.7956 (mmm) cc_final: 0.7508 (mmm) REVERT: G 41 LYS cc_start: 0.8700 (ttpt) cc_final: 0.8331 (ptpp) REVERT: G 59 GLU cc_start: 0.7032 (tp30) cc_final: 0.6710 (tp30) REVERT: H 23 ARG cc_start: 0.8338 (tpp-160) cc_final: 0.7210 (mmp-170) REVERT: H 38 LYS cc_start: 0.8361 (tttm) cc_final: 0.8024 (tttm) REVERT: H 39 MET cc_start: 0.8212 (ttp) cc_final: 0.7076 (ttp) REVERT: H 45 TYR cc_start: 0.7608 (t80) cc_final: 0.7116 (t80) REVERT: H 48 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7735 (pm20) REVERT: H 54 ASN cc_start: 0.7381 (m-40) cc_final: 0.7128 (m-40) REVERT: H 65 GLU cc_start: 0.7670 (tm-30) cc_final: 0.7410 (pp20) REVERT: I 17 MET cc_start: 0.8377 (mmp) cc_final: 0.8046 (mmp) REVERT: I 22 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7665 (mt-10) REVERT: I 48 GLU cc_start: 0.7771 (tt0) cc_final: 0.6601 (tp30) REVERT: I 55 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7840 (mt-10) REVERT: I 64 MET cc_start: 0.6367 (mtt) cc_final: 0.6046 (ptp) REVERT: J 35 LEU cc_start: 0.9011 (mt) cc_final: 0.8586 (mt) REVERT: J 48 GLU cc_start: 0.7885 (tm-30) cc_final: 0.7387 (pp20) REVERT: K 37 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7660 (mp0) REVERT: K 38 LYS cc_start: 0.8592 (ttmm) cc_final: 0.8264 (tptm) REVERT: K 39 MET cc_start: 0.8363 (ttp) cc_final: 0.8055 (ttp) REVERT: K 41 LYS cc_start: 0.9128 (mttt) cc_final: 0.8693 (mttt) REVERT: K 61 ASN cc_start: 0.7518 (m-40) cc_final: 0.7316 (m110) REVERT: L 19 GLN cc_start: 0.7437 (tp40) cc_final: 0.7186 (tp40) REVERT: L 21 TYR cc_start: 0.8644 (t80) cc_final: 0.8184 (t80) REVERT: L 33 LEU cc_start: 0.9018 (mp) cc_final: 0.8636 (mm) REVERT: L 48 GLU cc_start: 0.7772 (tt0) cc_final: 0.7162 (tp30) REVERT: L 62 LYS cc_start: 0.7539 (mtmm) cc_final: 0.7235 (mtmm) REVERT: L 64 MET cc_start: 0.5716 (mtt) cc_final: 0.5482 (mtt) REVERT: M 45 TYR cc_start: 0.7714 (m-10) cc_final: 0.7351 (m-10) REVERT: M 46 LEU cc_start: 0.9034 (mt) cc_final: 0.8394 (mt) REVERT: M 48 GLU cc_start: 0.7685 (tm-30) cc_final: 0.7034 (pp20) REVERT: M 49 ILE cc_start: 0.7694 (mm) cc_final: 0.7382 (mm) REVERT: N 21 TYR cc_start: 0.6404 (t80) cc_final: 0.6155 (t80) REVERT: N 38 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8172 (tttm) REVERT: N 48 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7626 (pm20) REVERT: N 58 GLU cc_start: 0.8822 (tp30) cc_final: 0.8604 (tp30) REVERT: O 22 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7735 (mm-30) REVERT: O 39 MET cc_start: 0.8167 (mtt) cc_final: 0.7858 (mtt) REVERT: O 42 ILE cc_start: 0.9100 (mt) cc_final: 0.8833 (mm) REVERT: O 45 TYR cc_start: 0.8693 (t80) cc_final: 0.7462 (t80) REVERT: O 48 GLU cc_start: 0.7802 (tt0) cc_final: 0.7362 (tt0) REVERT: O 51 LYS cc_start: 0.8575 (ttpp) cc_final: 0.8277 (ttpp) REVERT: O 61 ASN cc_start: 0.7590 (m110) cc_final: 0.7268 (m110) REVERT: P 35 LEU cc_start: 0.8954 (mt) cc_final: 0.7863 (mt) REVERT: P 38 LYS cc_start: 0.8788 (mttp) cc_final: 0.8338 (mmmm) REVERT: P 39 MET cc_start: 0.7980 (mmm) cc_final: 0.7478 (mmm) REVERT: P 41 LYS cc_start: 0.8422 (ptpp) cc_final: 0.8156 (ptpp) REVERT: P 43 ILE cc_start: 0.8673 (mt) cc_final: 0.8396 (mt) REVERT: Q 20 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7796 (tt) REVERT: Q 23 ARG cc_start: 0.8606 (tpp-160) cc_final: 0.8268 (mmp80) REVERT: Q 37 GLU cc_start: 0.7931 (mp0) cc_final: 0.7602 (mp0) REVERT: Q 38 LYS cc_start: 0.8370 (tttm) cc_final: 0.7879 (tttm) REVERT: Q 39 MET cc_start: 0.8224 (ttp) cc_final: 0.7041 (ttp) REVERT: Q 41 LYS cc_start: 0.9043 (mttt) cc_final: 0.8640 (mttt) REVERT: Q 45 TYR cc_start: 0.7666 (t80) cc_final: 0.7188 (t80) REVERT: Q 48 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7672 (pm20) REVERT: Q 54 ASN cc_start: 0.7383 (m-40) cc_final: 0.7138 (m-40) REVERT: Q 65 GLU cc_start: 0.7676 (tm-30) cc_final: 0.7410 (pp20) REVERT: R 17 MET cc_start: 0.8391 (mmp) cc_final: 0.8054 (mmp) REVERT: R 22 GLU cc_start: 0.8185 (mt-10) cc_final: 0.7653 (mt-10) REVERT: R 37 GLU cc_start: 0.7202 (tm-30) cc_final: 0.6919 (tm-30) REVERT: R 45 TYR cc_start: 0.8464 (t80) cc_final: 0.7784 (t80) REVERT: R 48 GLU cc_start: 0.7762 (tt0) cc_final: 0.6589 (tp30) REVERT: R 55 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7776 (mt-10) REVERT: S 39 MET cc_start: 0.8143 (mmm) cc_final: 0.7394 (mmm) REVERT: S 41 LYS cc_start: 0.8623 (mttt) cc_final: 0.8409 (mtmm) REVERT: S 45 TYR cc_start: 0.7722 (m-10) cc_final: 0.6969 (m-10) REVERT: S 48 GLU cc_start: 0.7866 (tm-30) cc_final: 0.7403 (pp20) REVERT: T 20 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7650 (tt) REVERT: T 37 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.6820 (pm20) REVERT: T 38 LYS cc_start: 0.8593 (ttmm) cc_final: 0.8173 (tttm) REVERT: T 39 MET cc_start: 0.8401 (ttp) cc_final: 0.7093 (ttp) REVERT: T 41 LYS cc_start: 0.9130 (mttt) cc_final: 0.8665 (mttt) REVERT: U 16 MET cc_start: 0.8023 (mmm) cc_final: 0.7780 (mmm) REVERT: U 19 GLN cc_start: 0.7372 (tp40) cc_final: 0.7122 (tp40) REVERT: U 21 TYR cc_start: 0.8631 (t80) cc_final: 0.8244 (t80) REVERT: U 22 GLU cc_start: 0.8142 (mt-10) cc_final: 0.7859 (mt-10) REVERT: U 37 GLU cc_start: 0.6980 (tm-30) cc_final: 0.6635 (tm-30) REVERT: U 48 GLU cc_start: 0.7297 (tt0) cc_final: 0.6665 (tp30) REVERT: U 64 MET cc_start: 0.5454 (mtt) cc_final: 0.5238 (mtt) REVERT: V 35 LEU cc_start: 0.9031 (mt) cc_final: 0.8782 (mp) REVERT: V 45 TYR cc_start: 0.7529 (m-10) cc_final: 0.7101 (m-10) REVERT: V 48 GLU cc_start: 0.7831 (tm-30) cc_final: 0.7105 (pp20) REVERT: V 49 ILE cc_start: 0.7632 (mm) cc_final: 0.7283 (mm) REVERT: W 20 LEU cc_start: 0.7629 (OUTLIER) cc_final: 0.7413 (tt) REVERT: W 37 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.6939 (pm20) REVERT: W 38 LYS cc_start: 0.8303 (ttmm) cc_final: 0.7991 (tttm) REVERT: W 39 MET cc_start: 0.8576 (ttp) cc_final: 0.8208 (ttp) REVERT: W 41 LYS cc_start: 0.9101 (mttt) cc_final: 0.8794 (mttt) REVERT: W 45 TYR cc_start: 0.7335 (t80) cc_final: 0.6925 (t80) REVERT: W 48 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7828 (pm20) REVERT: W 58 GLU cc_start: 0.8873 (tp30) cc_final: 0.8637 (tp30) REVERT: W 64 MET cc_start: 0.5739 (mtm) cc_final: 0.5390 (tpp) REVERT: X 22 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7649 (mm-30) REVERT: X 40 ASN cc_start: 0.7676 (m-40) cc_final: 0.7144 (m110) REVERT: X 48 GLU cc_start: 0.7877 (tt0) cc_final: 0.6648 (tp30) REVERT: X 51 LYS cc_start: 0.8724 (ttpp) cc_final: 0.8281 (ttpp) REVERT: Y 35 LEU cc_start: 0.8962 (mt) cc_final: 0.7984 (mt) REVERT: Y 38 LYS cc_start: 0.8676 (mttp) cc_final: 0.8351 (mmmm) REVERT: Y 39 MET cc_start: 0.8053 (mmm) cc_final: 0.7572 (mmm) REVERT: Z 37 GLU cc_start: 0.8040 (mp0) cc_final: 0.7309 (mp0) REVERT: Z 38 LYS cc_start: 0.8419 (ttmm) cc_final: 0.8130 (tttm) REVERT: Z 41 LYS cc_start: 0.9077 (mttt) cc_final: 0.8659 (mttt) REVERT: Z 45 TYR cc_start: 0.7739 (t80) cc_final: 0.7229 (t80) REVERT: Z 48 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7708 (pm20) REVERT: Z 54 ASN cc_start: 0.7432 (m-40) cc_final: 0.7174 (m-40) REVERT: Z 61 ASN cc_start: 0.7316 (m-40) cc_final: 0.7095 (m110) REVERT: Z 64 MET cc_start: 0.5691 (mtm) cc_final: 0.5365 (tpp) REVERT: Z 65 GLU cc_start: 0.7701 (tm-30) cc_final: 0.7402 (pp20) REVERT: a 22 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7835 (mt-10) REVERT: a 25 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8768 (tp) REVERT: a 48 GLU cc_start: 0.7776 (tt0) cc_final: 0.6687 (tp30) REVERT: a 64 MET cc_start: 0.6286 (mtt) cc_final: 0.5734 (ptp) REVERT: b 35 LEU cc_start: 0.8909 (mt) cc_final: 0.8574 (mt) REVERT: b 41 LYS cc_start: 0.8669 (mttt) cc_final: 0.8368 (mtmt) REVERT: b 48 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7308 (pp20) REVERT: b 64 MET cc_start: 0.6454 (tmm) cc_final: 0.5766 (mmm) REVERT: c 20 LEU cc_start: 0.7949 (OUTLIER) cc_final: 0.7655 (tt) REVERT: c 37 GLU cc_start: 0.8364 (OUTLIER) cc_final: 0.7378 (mp0) REVERT: c 38 LYS cc_start: 0.8477 (tttm) cc_final: 0.8003 (tttm) REVERT: c 41 LYS cc_start: 0.9108 (mttt) cc_final: 0.8700 (mttt) REVERT: c 65 GLU cc_start: 0.7680 (tm-30) cc_final: 0.7446 (pp20) REVERT: d 21 TYR cc_start: 0.8665 (t80) cc_final: 0.8185 (t80) REVERT: d 38 LYS cc_start: 0.8672 (tptt) cc_final: 0.8202 (tptt) REVERT: d 48 GLU cc_start: 0.7907 (tt0) cc_final: 0.7483 (tt0) REVERT: d 51 LYS cc_start: 0.8451 (ttpp) cc_final: 0.8243 (ttpp) REVERT: d 64 MET cc_start: 0.5630 (mtt) cc_final: 0.5285 (mtt) REVERT: e 45 TYR cc_start: 0.7501 (m-10) cc_final: 0.7093 (m-10) REVERT: e 46 LEU cc_start: 0.8958 (mt) cc_final: 0.8652 (mt) REVERT: e 48 GLU cc_start: 0.7569 (tm-30) cc_final: 0.6716 (pp20) REVERT: e 49 ILE cc_start: 0.7678 (mm) cc_final: 0.7312 (mm) REVERT: f 37 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.6966 (pm20) REVERT: f 38 LYS cc_start: 0.8555 (ttmm) cc_final: 0.7821 (tttm) REVERT: f 39 MET cc_start: 0.8264 (ttp) cc_final: 0.7928 (ttp) REVERT: f 41 LYS cc_start: 0.9109 (mttt) cc_final: 0.8835 (mttt) REVERT: f 48 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7663 (pm20) REVERT: f 58 GLU cc_start: 0.8822 (tp30) cc_final: 0.8598 (tp30) REVERT: f 64 MET cc_start: 0.5456 (tpp) cc_final: 0.5249 (tpp) REVERT: f 65 GLU cc_start: 0.7860 (pp20) cc_final: 0.7635 (pp20) REVERT: g 19 GLN cc_start: 0.7897 (tp40) cc_final: 0.7425 (tp40) REVERT: g 21 TYR cc_start: 0.8337 (t80) cc_final: 0.7690 (t80) REVERT: g 22 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7655 (mp0) REVERT: g 38 LYS cc_start: 0.8610 (tptt) cc_final: 0.8280 (tptt) REVERT: g 42 ILE cc_start: 0.9106 (mt) cc_final: 0.8890 (mm) REVERT: g 45 TYR cc_start: 0.8634 (t80) cc_final: 0.7539 (t80) REVERT: g 48 GLU cc_start: 0.7699 (tt0) cc_final: 0.7324 (tt0) REVERT: g 51 LYS cc_start: 0.8641 (ttpp) cc_final: 0.8059 (ttpp) REVERT: g 55 GLU cc_start: 0.8170 (mt-10) cc_final: 0.7687 (mt-10) REVERT: g 61 ASN cc_start: 0.7560 (m110) cc_final: 0.7241 (m110) REVERT: h 35 LEU cc_start: 0.8960 (mt) cc_final: 0.7868 (mt) REVERT: h 38 LYS cc_start: 0.8801 (mttt) cc_final: 0.8428 (mtpp) REVERT: h 39 MET cc_start: 0.8109 (mmm) cc_final: 0.7512 (mmm) REVERT: h 41 LYS cc_start: 0.8401 (ptpp) cc_final: 0.8146 (ptpp) REVERT: i 24 TYR cc_start: 0.8161 (m-10) cc_final: 0.7917 (m-10) REVERT: i 37 GLU cc_start: 0.7744 (mp0) cc_final: 0.6880 (pm20) REVERT: i 39 MET cc_start: 0.8289 (ttp) cc_final: 0.7160 (ttp) REVERT: i 41 LYS cc_start: 0.9061 (mttt) cc_final: 0.8617 (mttt) REVERT: i 45 TYR cc_start: 0.7678 (t80) cc_final: 0.7172 (t80) REVERT: i 48 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7685 (pm20) REVERT: i 54 ASN cc_start: 0.7393 (m-40) cc_final: 0.7160 (m-40) REVERT: i 65 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7411 (pp20) REVERT: j 22 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7727 (mt-10) REVERT: j 29 PHE cc_start: 0.7840 (m-10) cc_final: 0.7545 (m-10) REVERT: j 33 LEU cc_start: 0.9154 (mp) cc_final: 0.8897 (mm) REVERT: j 48 GLU cc_start: 0.7740 (tt0) cc_final: 0.6411 (tp30) REVERT: j 51 LYS cc_start: 0.8636 (ttpp) cc_final: 0.7989 (ttpp) REVERT: j 55 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7762 (mt-10) REVERT: j 64 MET cc_start: 0.6086 (mtt) cc_final: 0.5669 (ptp) outliers start: 407 outliers final: 274 residues processed: 3577 average time/residue: 0.7548 time to fit residues: 4442.6658 Evaluate side-chains 3731 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 3394 time to evaluate : 6.624 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 22 ARG Chi-restraints excluded: chain 0a residue 71 ILE Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 160 LEU Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 194 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 71 ILE Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 124 ASN Chi-restraints excluded: chain 0b residue 174 VAL Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 71 ILE Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 171 LEU Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 194 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0f residue 71 ILE Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 196 ILE Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 194 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 71 ILE Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 124 ASN Chi-restraints excluded: chain 0h residue 144 LEU Chi-restraints excluded: chain 0h residue 174 VAL Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 144 LEU Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 152 GLN Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 194 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 124 ASN Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 133 THR Chi-restraints excluded: chain 0l residue 144 LEU Chi-restraints excluded: chain 0l residue 171 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 8 LEU Chi-restraints excluded: chain 0A residue 10 THR Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 45 GLU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 62 ARG Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 120 ASP Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 238 ASP Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 292 VAL Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 95 LEU Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 252 GLU Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 166 ASP Chi-restraints excluded: chain 0D residue 167 LEU Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 9 ARG Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 73 LYS Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 166 ASP Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 13 GLU Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 75 HIS Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 166 ASP Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 279 GLN Chi-restraints excluded: chain 0H residue 13 GLU Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 200 LYS Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 60 TYR Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 95 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 200 LYS Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 266 LEU Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 60 TYR Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 103 ASN Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0J residue 290 MET Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 75 HIS Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 120 ASP Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 281 ILE Chi-restraints excluded: chain 0K residue 292 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 73 LYS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 92 GLU Chi-restraints excluded: chain 0L residue 95 LEU Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 203 ASP Chi-restraints excluded: chain 0L residue 235 THR Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 44 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain B residue 49 ILE Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 44 HIS Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain H residue 16 MET Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 35 LEU Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 44 HIS Chi-restraints excluded: chain J residue 57 ILE Chi-restraints excluded: chain K residue 37 GLU Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 34 THR Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain Q residue 16 MET Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 24 TYR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 48 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 24 TYR Chi-restraints excluded: chain a residue 25 LEU Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 44 HIS Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 32 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 49 ILE Chi-restraints excluded: chain d residue 18 VAL Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 57 ILE Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 24 TYR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 515 optimal weight: 2.9990 chunk 332 optimal weight: 2.9990 chunk 497 optimal weight: 2.9990 chunk 250 optimal weight: 0.9980 chunk 163 optimal weight: 9.9990 chunk 161 optimal weight: 2.9990 chunk 529 optimal weight: 2.9990 chunk 567 optimal weight: 2.9990 chunk 411 optimal weight: 0.9990 chunk 77 optimal weight: 0.0870 chunk 654 optimal weight: 3.9990 overall best weight: 1.6164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN 0d 152 GLN 0d 153 ASN 0g 16 GLN ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 77 ASN ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN 0A 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 75 HIS ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 17 GLN 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 279 GLN 0G 75 HIS ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 17 GLN 0K 75 HIS ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 40 ASN D 40 ASN ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.5201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.123 73080 Z= 0.347 Angle : 0.782 20.850 98748 Z= 0.401 Chirality : 0.046 0.319 10800 Planarity : 0.005 0.058 12804 Dihedral : 5.437 44.833 9528 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 20.54 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.04 % Favored : 92.95 % Rotamer: Outliers : 5.47 % Allowed : 24.41 % Favored : 70.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -0.71 (0.09), residues: 8664 helix: 0.99 (0.08), residues: 3828 sheet: -1.51 (0.12), residues: 1668 loop : -1.63 (0.11), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.003 TRP g 60 HIS 0.039 0.002 HIS0G 75 PHE 0.051 0.002 PHE0a 104 TYR 0.035 0.002 TYR0I 86 ARG 0.011 0.001 ARG0A 9 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3867 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 3438 time to evaluate : 6.651 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: 0a 10 ARG cc_start: 0.7927 (mtp180) cc_final: 0.7545 (mtp180) REVERT: 0a 14 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7830 (mm-30) REVERT: 0a 29 ASN cc_start: 0.8296 (m-40) cc_final: 0.7936 (m-40) REVERT: 0a 38 LEU cc_start: 0.8212 (mt) cc_final: 0.7858 (mt) REVERT: 0a 54 GLU cc_start: 0.7037 (tt0) cc_final: 0.6705 (tt0) REVERT: 0a 100 TYR cc_start: 0.7909 (t80) cc_final: 0.7313 (t80) REVERT: 0a 143 GLU cc_start: 0.7693 (tp30) cc_final: 0.6882 (tp30) REVERT: 0a 145 LYS cc_start: 0.8877 (tmtt) cc_final: 0.8591 (tmtt) REVERT: 0a 160 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8665 (mp) REVERT: 0a 172 LYS cc_start: 0.8699 (mmmm) cc_final: 0.8355 (mmtm) REVERT: 0a 173 GLN cc_start: 0.8597 (mm110) cc_final: 0.8364 (mm110) REVERT: 0a 177 GLN cc_start: 0.8565 (mt0) cc_final: 0.8340 (mt0) REVERT: 0a 213 GLN cc_start: 0.8592 (tp40) cc_final: 0.8123 (tp40) REVERT: 0a 217 VAL cc_start: 0.8894 (t) cc_final: 0.8647 (p) REVERT: 0a 219 ASN cc_start: 0.8127 (m-40) cc_final: 0.7861 (t0) REVERT: 0a 220 GLU cc_start: 0.8213 (mt-10) cc_final: 0.7861 (mt-10) REVERT: 0a 222 MET cc_start: 0.7778 (mmp) cc_final: 0.7230 (mmp) REVERT: 0a 228 LYS cc_start: 0.8217 (mttp) cc_final: 0.7789 (mtmm) REVERT: 0a 249 GLN cc_start: 0.8107 (tt0) cc_final: 0.7822 (tt0) REVERT: 0a 257 PHE cc_start: 0.7615 (m-10) cc_final: 0.7229 (m-10) REVERT: 0b 10 ARG cc_start: 0.8157 (mtt180) cc_final: 0.7782 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7562 (tp) cc_final: 0.6361 (tp) REVERT: 0b 16 GLN cc_start: 0.8360 (mm-40) cc_final: 0.7605 (mm-40) REVERT: 0b 38 LEU cc_start: 0.7973 (mt) cc_final: 0.7694 (mt) REVERT: 0b 39 PHE cc_start: 0.6672 (m-10) cc_final: 0.6386 (m-10) REVERT: 0b 40 GLU cc_start: 0.6328 (tp30) cc_final: 0.5870 (tp30) REVERT: 0b 43 ASN cc_start: 0.7690 (m-40) cc_final: 0.7458 (m-40) REVERT: 0b 71 ILE cc_start: 0.7687 (OUTLIER) cc_final: 0.7454 (pt) REVERT: 0b 87 TYR cc_start: 0.6673 (m-10) cc_final: 0.6337 (m-10) REVERT: 0b 100 TYR cc_start: 0.7984 (t80) cc_final: 0.7369 (t80) REVERT: 0b 136 LEU cc_start: 0.9050 (tp) cc_final: 0.8719 (tp) REVERT: 0b 140 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7818 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8686 (mt) cc_final: 0.8429 (mm) REVERT: 0b 143 GLU cc_start: 0.7905 (tp30) cc_final: 0.7027 (tp30) REVERT: 0b 146 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8026 (mm-30) REVERT: 0b 152 GLN cc_start: 0.8540 (mt0) cc_final: 0.8310 (tt0) REVERT: 0b 172 LYS cc_start: 0.8594 (mmtt) cc_final: 0.8233 (mmtt) REVERT: 0b 199 PHE cc_start: 0.8722 (t80) cc_final: 0.8480 (t80) REVERT: 0b 209 LYS cc_start: 0.8582 (mmtt) cc_final: 0.8047 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9040 (tttp) cc_final: 0.8445 (tppt) REVERT: 0b 219 ASN cc_start: 0.8090 (m-40) cc_final: 0.7767 (t0) REVERT: 0c 12 ILE cc_start: 0.7591 (tp) cc_final: 0.6986 (tp) REVERT: 0c 14 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7806 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8357 (mm-40) cc_final: 0.7726 (mm-40) REVERT: 0c 38 LEU cc_start: 0.7934 (mt) cc_final: 0.7575 (mt) REVERT: 0c 40 GLU cc_start: 0.6455 (tp30) cc_final: 0.5773 (tp30) REVERT: 0c 43 ASN cc_start: 0.7763 (m-40) cc_final: 0.7509 (m-40) REVERT: 0c 52 PHE cc_start: 0.7924 (t80) cc_final: 0.7448 (t80) REVERT: 0c 54 GLU cc_start: 0.7110 (tt0) cc_final: 0.6774 (tt0) REVERT: 0c 58 HIS cc_start: 0.7466 (m-70) cc_final: 0.7074 (m90) REVERT: 0c 60 PHE cc_start: 0.8054 (m-10) cc_final: 0.7702 (m-10) REVERT: 0c 71 ILE cc_start: 0.7621 (OUTLIER) cc_final: 0.7225 (pt) REVERT: 0c 100 TYR cc_start: 0.7982 (t80) cc_final: 0.7355 (t80) REVERT: 0c 145 LYS cc_start: 0.8648 (tmtt) cc_final: 0.8109 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8628 (mm-30) cc_final: 0.7601 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8842 (mt) cc_final: 0.8349 (mt) REVERT: 0c 149 SER cc_start: 0.8857 (m) cc_final: 0.8235 (p) REVERT: 0c 152 GLN cc_start: 0.8571 (mt0) cc_final: 0.7983 (mt0) REVERT: 0c 177 GLN cc_start: 0.8438 (mt0) cc_final: 0.7643 (mm110) REVERT: 0c 194 ASP cc_start: 0.7895 (m-30) cc_final: 0.7656 (m-30) REVERT: 0c 205 TYR cc_start: 0.7726 (t80) cc_final: 0.7147 (t80) REVERT: 0c 211 ASN cc_start: 0.8896 (t0) cc_final: 0.8397 (t0) REVERT: 0c 219 ASN cc_start: 0.8044 (m-40) cc_final: 0.7698 (t0) REVERT: 0c 249 GLN cc_start: 0.7999 (tt0) cc_final: 0.7340 (tt0) REVERT: 0c 257 PHE cc_start: 0.7441 (m-10) cc_final: 0.7237 (m-80) REVERT: 0d 10 ARG cc_start: 0.7945 (mtp180) cc_final: 0.7535 (mtp180) REVERT: 0d 14 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7819 (mm-30) REVERT: 0d 25 ILE cc_start: 0.8179 (mt) cc_final: 0.7738 (mt) REVERT: 0d 29 ASN cc_start: 0.8325 (m-40) cc_final: 0.7945 (m-40) REVERT: 0d 38 LEU cc_start: 0.8211 (mt) cc_final: 0.7855 (mt) REVERT: 0d 54 GLU cc_start: 0.7049 (tt0) cc_final: 0.6713 (tt0) REVERT: 0d 71 ILE cc_start: 0.7392 (OUTLIER) cc_final: 0.7163 (pt) REVERT: 0d 100 TYR cc_start: 0.7962 (t80) cc_final: 0.7561 (t80) REVERT: 0d 135 GLU cc_start: 0.8099 (tm-30) cc_final: 0.7714 (tm-30) REVERT: 0d 143 GLU cc_start: 0.7705 (tp30) cc_final: 0.6922 (tp30) REVERT: 0d 152 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.8443 (tt0) REVERT: 0d 172 LYS cc_start: 0.8723 (mmtt) cc_final: 0.8406 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8560 (mt0) cc_final: 0.8273 (mt0) REVERT: 0d 205 TYR cc_start: 0.7939 (t80) cc_final: 0.7514 (t80) REVERT: 0d 213 GLN cc_start: 0.8585 (tp40) cc_final: 0.8164 (tp40) REVERT: 0d 219 ASN cc_start: 0.8137 (m-40) cc_final: 0.7811 (t0) REVERT: 0d 220 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7949 (mt-10) REVERT: 0d 222 MET cc_start: 0.7762 (mmp) cc_final: 0.7248 (mmp) REVERT: 0d 228 LYS cc_start: 0.8182 (mttp) cc_final: 0.7779 (mtmm) REVERT: 0d 257 PHE cc_start: 0.7633 (m-10) cc_final: 0.7236 (m-10) REVERT: 0e 10 ARG cc_start: 0.8203 (mtt180) cc_final: 0.7794 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8355 (mm) cc_final: 0.7244 (mm) REVERT: 0e 16 GLN cc_start: 0.8364 (mm110) cc_final: 0.7508 (mm110) REVERT: 0e 34 LEU cc_start: 0.8095 (mt) cc_final: 0.7789 (mt) REVERT: 0e 38 LEU cc_start: 0.7989 (mt) cc_final: 0.7685 (mt) REVERT: 0e 40 GLU cc_start: 0.6450 (tp30) cc_final: 0.5733 (tp30) REVERT: 0e 43 ASN cc_start: 0.7654 (m-40) cc_final: 0.7438 (m-40) REVERT: 0e 71 ILE cc_start: 0.7622 (OUTLIER) cc_final: 0.7374 (pt) REVERT: 0e 87 TYR cc_start: 0.6577 (m-10) cc_final: 0.6360 (m-10) REVERT: 0e 100 TYR cc_start: 0.7867 (t80) cc_final: 0.7277 (t80) REVERT: 0e 141 LEU cc_start: 0.8617 (mt) cc_final: 0.8375 (mm) REVERT: 0e 143 GLU cc_start: 0.7813 (tp30) cc_final: 0.7041 (tp30) REVERT: 0e 146 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8036 (mm-30) REVERT: 0e 152 GLN cc_start: 0.8564 (tt0) cc_final: 0.8226 (tm-30) REVERT: 0e 172 LYS cc_start: 0.8565 (mmtt) cc_final: 0.8346 (mmtt) REVERT: 0e 209 LYS cc_start: 0.8502 (mmtt) cc_final: 0.7939 (mmtt) REVERT: 0e 214 LYS cc_start: 0.9022 (tttp) cc_final: 0.8441 (tppt) REVERT: 0e 219 ASN cc_start: 0.7944 (m-40) cc_final: 0.7692 (t0) REVERT: 0e 220 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7994 (mt-10) REVERT: 0e 222 MET cc_start: 0.8277 (mmm) cc_final: 0.7751 (mmm) REVERT: 0e 257 PHE cc_start: 0.7694 (m-80) cc_final: 0.7395 (m-80) REVERT: 0f 12 ILE cc_start: 0.7633 (tp) cc_final: 0.7035 (tp) REVERT: 0f 14 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7833 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8347 (mm-40) cc_final: 0.7741 (mm-40) REVERT: 0f 23 TRP cc_start: 0.7927 (m100) cc_final: 0.7424 (m100) REVERT: 0f 34 LEU cc_start: 0.8084 (mt) cc_final: 0.7786 (mt) REVERT: 0f 38 LEU cc_start: 0.7872 (mt) cc_final: 0.7427 (mt) REVERT: 0f 40 GLU cc_start: 0.6436 (tp30) cc_final: 0.5768 (tp30) REVERT: 0f 43 ASN cc_start: 0.7577 (m-40) cc_final: 0.7360 (m-40) REVERT: 0f 52 PHE cc_start: 0.7999 (t80) cc_final: 0.7598 (t80) REVERT: 0f 58 HIS cc_start: 0.7392 (m-70) cc_final: 0.7012 (m90) REVERT: 0f 60 PHE cc_start: 0.8064 (m-10) cc_final: 0.7715 (m-10) REVERT: 0f 71 ILE cc_start: 0.7605 (OUTLIER) cc_final: 0.7209 (pt) REVERT: 0f 100 TYR cc_start: 0.7909 (t80) cc_final: 0.7312 (t80) REVERT: 0f 144 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8571 (tt) REVERT: 0f 145 LYS cc_start: 0.8742 (tmtt) cc_final: 0.8239 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8611 (mm-30) cc_final: 0.7758 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8835 (mt) cc_final: 0.8323 (mt) REVERT: 0f 149 SER cc_start: 0.8875 (m) cc_final: 0.8258 (p) REVERT: 0f 152 GLN cc_start: 0.8502 (mt0) cc_final: 0.7972 (mt0) REVERT: 0f 177 GLN cc_start: 0.8387 (mt0) cc_final: 0.7631 (mm110) REVERT: 0f 194 ASP cc_start: 0.7895 (m-30) cc_final: 0.7657 (m-30) REVERT: 0f 205 TYR cc_start: 0.7736 (t80) cc_final: 0.7215 (t80) REVERT: 0f 211 ASN cc_start: 0.8801 (t0) cc_final: 0.8299 (t0) REVERT: 0f 222 MET cc_start: 0.8274 (mmm) cc_final: 0.7954 (mmm) REVERT: 0f 228 LYS cc_start: 0.8302 (mttp) cc_final: 0.7834 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8058 (tt0) cc_final: 0.7366 (tt0) REVERT: 0g 10 ARG cc_start: 0.7733 (mtp180) cc_final: 0.7422 (mtp180) REVERT: 0g 25 ILE cc_start: 0.8174 (mt) cc_final: 0.7737 (mt) REVERT: 0g 29 ASN cc_start: 0.8311 (m-40) cc_final: 0.7934 (m-40) REVERT: 0g 38 LEU cc_start: 0.8239 (mt) cc_final: 0.7949 (mt) REVERT: 0g 71 ILE cc_start: 0.7374 (OUTLIER) cc_final: 0.7143 (pt) REVERT: 0g 100 TYR cc_start: 0.7964 (t80) cc_final: 0.7563 (t80) REVERT: 0g 143 GLU cc_start: 0.7718 (tp30) cc_final: 0.6968 (tp30) REVERT: 0g 145 LYS cc_start: 0.8803 (tmtt) cc_final: 0.8579 (tmtt) REVERT: 0g 171 LEU cc_start: 0.8829 (mt) cc_final: 0.8585 (mp) REVERT: 0g 172 LYS cc_start: 0.8699 (mmmm) cc_final: 0.8357 (mmtm) REVERT: 0g 173 GLN cc_start: 0.8572 (mm110) cc_final: 0.8330 (mm110) REVERT: 0g 177 GLN cc_start: 0.8570 (mt0) cc_final: 0.8324 (mt0) REVERT: 0g 196 ILE cc_start: 0.8752 (mm) cc_final: 0.8519 (tp) REVERT: 0g 213 GLN cc_start: 0.8599 (tp40) cc_final: 0.8162 (tp40) REVERT: 0g 219 ASN cc_start: 0.8134 (m-40) cc_final: 0.7809 (t0) REVERT: 0g 220 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7891 (mt-10) REVERT: 0g 222 MET cc_start: 0.7788 (mmp) cc_final: 0.7302 (mmp) REVERT: 0g 228 LYS cc_start: 0.8230 (mttp) cc_final: 0.7779 (mtmm) REVERT: 0g 249 GLN cc_start: 0.8103 (tt0) cc_final: 0.7832 (tt0) REVERT: 0g 257 PHE cc_start: 0.7629 (m-10) cc_final: 0.7206 (m-10) REVERT: 0h 10 ARG cc_start: 0.7898 (mtt180) cc_final: 0.7150 (mtt180) REVERT: 0h 22 ARG cc_start: 0.8266 (mtm-85) cc_final: 0.7981 (mtm-85) REVERT: 0h 34 LEU cc_start: 0.8076 (mt) cc_final: 0.7786 (mt) REVERT: 0h 38 LEU cc_start: 0.7963 (mt) cc_final: 0.7659 (mt) REVERT: 0h 43 ASN cc_start: 0.7714 (m-40) cc_final: 0.7474 (m-40) REVERT: 0h 71 ILE cc_start: 0.7689 (OUTLIER) cc_final: 0.7476 (pt) REVERT: 0h 87 TYR cc_start: 0.6659 (m-10) cc_final: 0.6322 (m-10) REVERT: 0h 100 TYR cc_start: 0.8000 (t80) cc_final: 0.7393 (t80) REVERT: 0h 136 LEU cc_start: 0.9075 (tp) cc_final: 0.8722 (tp) REVERT: 0h 140 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7830 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7897 (tp30) cc_final: 0.7022 (tp30) REVERT: 0h 146 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8164 (mm-30) REVERT: 0h 152 GLN cc_start: 0.8543 (tt0) cc_final: 0.8192 (tt0) REVERT: 0h 172 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8281 (mmtt) REVERT: 0h 173 GLN cc_start: 0.8370 (mm110) cc_final: 0.8098 (mm110) REVERT: 0h 209 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8228 (mmtt) REVERT: 0h 214 LYS cc_start: 0.9052 (tttp) cc_final: 0.8436 (tppt) REVERT: 0h 219 ASN cc_start: 0.8095 (m-40) cc_final: 0.7788 (t0) REVERT: 0h 257 PHE cc_start: 0.7645 (m-10) cc_final: 0.7410 (m-80) REVERT: 0i 12 ILE cc_start: 0.7594 (tp) cc_final: 0.6975 (tp) REVERT: 0i 14 GLU cc_start: 0.8355 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7700 (mm-40) REVERT: 0i 34 LEU cc_start: 0.8116 (mt) cc_final: 0.7883 (mt) REVERT: 0i 38 LEU cc_start: 0.7898 (mt) cc_final: 0.7572 (mt) REVERT: 0i 43 ASN cc_start: 0.7559 (m-40) cc_final: 0.7347 (m-40) REVERT: 0i 52 PHE cc_start: 0.7916 (t80) cc_final: 0.7426 (t80) REVERT: 0i 60 PHE cc_start: 0.7888 (m-10) cc_final: 0.7538 (m-10) REVERT: 0i 66 TYR cc_start: 0.6714 (t80) cc_final: 0.6377 (t80) REVERT: 0i 68 ASP cc_start: 0.7698 (t0) cc_final: 0.6093 (t0) REVERT: 0i 100 TYR cc_start: 0.8052 (t80) cc_final: 0.7340 (t80) REVERT: 0i 117 MET cc_start: 0.6555 (mtp) cc_final: 0.5290 (mtp) REVERT: 0i 144 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8599 (tt) REVERT: 0i 145 LYS cc_start: 0.8655 (tmtt) cc_final: 0.8291 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8646 (mm-30) cc_final: 0.7781 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8834 (mt) cc_final: 0.8313 (mt) REVERT: 0i 149 SER cc_start: 0.8871 (m) cc_final: 0.8239 (p) REVERT: 0i 152 GLN cc_start: 0.8571 (mt0) cc_final: 0.7984 (mt0) REVERT: 0i 172 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8376 (mmmm) REVERT: 0i 177 GLN cc_start: 0.8424 (mt0) cc_final: 0.7821 (mm110) REVERT: 0i 194 ASP cc_start: 0.7885 (m-30) cc_final: 0.7644 (m-30) REVERT: 0i 205 TYR cc_start: 0.7727 (t80) cc_final: 0.7158 (t80) REVERT: 0i 211 ASN cc_start: 0.8865 (t0) cc_final: 0.8429 (t0) REVERT: 0i 219 ASN cc_start: 0.8057 (m-40) cc_final: 0.7559 (t0) REVERT: 0i 220 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7628 (mt-10) REVERT: 0i 249 GLN cc_start: 0.8031 (tt0) cc_final: 0.7370 (tt0) REVERT: 0i 257 PHE cc_start: 0.7451 (m-10) cc_final: 0.7236 (m-80) REVERT: 0j 13 ASN cc_start: 0.7912 (m-40) cc_final: 0.6276 (m-40) REVERT: 0j 14 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7838 (mm-30) REVERT: 0j 22 ARG cc_start: 0.8393 (mtp180) cc_final: 0.8066 (mtm110) REVERT: 0j 25 ILE cc_start: 0.8208 (mt) cc_final: 0.7538 (mt) REVERT: 0j 29 ASN cc_start: 0.8301 (m-40) cc_final: 0.7952 (m-40) REVERT: 0j 38 LEU cc_start: 0.8211 (mt) cc_final: 0.7903 (mt) REVERT: 0j 57 ILE cc_start: 0.8069 (mt) cc_final: 0.7732 (tp) REVERT: 0j 100 TYR cc_start: 0.7904 (t80) cc_final: 0.7233 (t80) REVERT: 0j 143 GLU cc_start: 0.7688 (tp30) cc_final: 0.6917 (tp30) REVERT: 0j 172 LYS cc_start: 0.8662 (mmtt) cc_final: 0.8399 (mmmm) REVERT: 0j 173 GLN cc_start: 0.8547 (mm110) cc_final: 0.8270 (mm110) REVERT: 0j 177 GLN cc_start: 0.8536 (mt0) cc_final: 0.8293 (mt0) REVERT: 0j 186 PHE cc_start: 0.9102 (t80) cc_final: 0.8853 (t80) REVERT: 0j 196 ILE cc_start: 0.8746 (mm) cc_final: 0.8541 (tp) REVERT: 0j 205 TYR cc_start: 0.7935 (t80) cc_final: 0.7514 (t80) REVERT: 0j 213 GLN cc_start: 0.8596 (tp40) cc_final: 0.8131 (tp40) REVERT: 0j 217 VAL cc_start: 0.8898 (t) cc_final: 0.8642 (p) REVERT: 0j 219 ASN cc_start: 0.8123 (m-40) cc_final: 0.7856 (t0) REVERT: 0j 220 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7940 (mt-10) REVERT: 0j 222 MET cc_start: 0.7808 (mmp) cc_final: 0.7156 (mmp) REVERT: 0j 228 LYS cc_start: 0.8257 (mttp) cc_final: 0.7873 (mtmm) REVERT: 0j 249 GLN cc_start: 0.8100 (tt0) cc_final: 0.7796 (tt0) REVERT: 0j 250 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7388 (tp) REVERT: 0j 257 PHE cc_start: 0.7466 (m-10) cc_final: 0.7067 (m-10) REVERT: 0k 10 ARG cc_start: 0.7854 (mtt180) cc_final: 0.7109 (ttt180) REVERT: 0k 29 ASN cc_start: 0.8233 (m110) cc_final: 0.8022 (m-40) REVERT: 0k 38 LEU cc_start: 0.7999 (mt) cc_final: 0.7743 (mt) REVERT: 0k 43 ASN cc_start: 0.7706 (m-40) cc_final: 0.7470 (m-40) REVERT: 0k 71 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7451 (pt) REVERT: 0k 87 TYR cc_start: 0.6718 (m-10) cc_final: 0.6371 (m-10) REVERT: 0k 100 TYR cc_start: 0.7986 (t80) cc_final: 0.7371 (t80) REVERT: 0k 136 LEU cc_start: 0.9096 (tp) cc_final: 0.8713 (tp) REVERT: 0k 140 GLU cc_start: 0.8370 (mm-30) cc_final: 0.8028 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7911 (tp30) cc_final: 0.7009 (tp30) REVERT: 0k 146 GLU cc_start: 0.8528 (mm-30) cc_final: 0.8182 (mm-30) REVERT: 0k 152 GLN cc_start: 0.8557 (mt0) cc_final: 0.8356 (tt0) REVERT: 0k 168 GLN cc_start: 0.6647 (mt0) cc_final: 0.6421 (mt0) REVERT: 0k 172 LYS cc_start: 0.8716 (mmmm) cc_final: 0.8430 (mmmm) REVERT: 0k 173 GLN cc_start: 0.8385 (mm-40) cc_final: 0.8102 (mm110) REVERT: 0k 199 PHE cc_start: 0.8736 (t80) cc_final: 0.8522 (t80) REVERT: 0k 209 LYS cc_start: 0.8577 (mmtt) cc_final: 0.8042 (mmtt) REVERT: 0k 219 ASN cc_start: 0.8096 (m-40) cc_final: 0.7791 (t0) REVERT: 0k 257 PHE cc_start: 0.7401 (m-80) cc_final: 0.7082 (m-80) REVERT: 0l 12 ILE cc_start: 0.7634 (tp) cc_final: 0.6983 (tp) REVERT: 0l 14 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7736 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8395 (mm110) cc_final: 0.7742 (mm110) REVERT: 0l 38 LEU cc_start: 0.7956 (mt) cc_final: 0.7604 (mt) REVERT: 0l 40 GLU cc_start: 0.6444 (tp30) cc_final: 0.5770 (tp30) REVERT: 0l 43 ASN cc_start: 0.7762 (m-40) cc_final: 0.7508 (m-40) REVERT: 0l 52 PHE cc_start: 0.7921 (t80) cc_final: 0.7534 (t80) REVERT: 0l 60 PHE cc_start: 0.8061 (m-10) cc_final: 0.7708 (m-10) REVERT: 0l 66 TYR cc_start: 0.6734 (t80) cc_final: 0.6383 (t80) REVERT: 0l 68 ASP cc_start: 0.7702 (t0) cc_final: 0.6090 (t0) REVERT: 0l 100 TYR cc_start: 0.7942 (t80) cc_final: 0.7221 (t80) REVERT: 0l 117 MET cc_start: 0.6553 (mtp) cc_final: 0.5298 (mtp) REVERT: 0l 144 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8614 (tt) REVERT: 0l 145 LYS cc_start: 0.8652 (tmtt) cc_final: 0.8296 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8623 (mm-30) cc_final: 0.7828 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8822 (mt) cc_final: 0.8298 (mt) REVERT: 0l 149 SER cc_start: 0.8864 (m) cc_final: 0.8245 (p) REVERT: 0l 152 GLN cc_start: 0.8571 (mt0) cc_final: 0.7984 (mt0) REVERT: 0l 172 LYS cc_start: 0.8682 (mmtt) cc_final: 0.8365 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8565 (mm110) cc_final: 0.8224 (mm110) REVERT: 0l 177 GLN cc_start: 0.8434 (mt0) cc_final: 0.7842 (mm110) REVERT: 0l 194 ASP cc_start: 0.7884 (m-30) cc_final: 0.7645 (m-30) REVERT: 0l 199 PHE cc_start: 0.8609 (t80) cc_final: 0.8320 (t80) REVERT: 0l 205 TYR cc_start: 0.7722 (t80) cc_final: 0.7138 (t80) REVERT: 0l 211 ASN cc_start: 0.8852 (t0) cc_final: 0.8412 (t0) REVERT: 0l 219 ASN cc_start: 0.8044 (m-40) cc_final: 0.7561 (t0) REVERT: 0l 220 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7658 (mt-10) REVERT: 0l 222 MET cc_start: 0.8227 (mmm) cc_final: 0.7558 (mmm) REVERT: 0l 249 GLN cc_start: 0.8081 (tt0) cc_final: 0.7357 (tt0) REVERT: 0l 257 PHE cc_start: 0.7390 (m-10) cc_final: 0.7181 (m-80) REVERT: 0A 8 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8122 (mp) REVERT: 0A 14 MET cc_start: 0.8724 (tmm) cc_final: 0.8476 (tmm) REVERT: 0A 77 GLU cc_start: 0.8077 (tt0) cc_final: 0.7860 (tm-30) REVERT: 0A 79 TRP cc_start: 0.9362 (t60) cc_final: 0.8686 (t60) REVERT: 0A 98 TYR cc_start: 0.7786 (p90) cc_final: 0.7527 (p90) REVERT: 0A 161 ASP cc_start: 0.4801 (t0) cc_final: 0.4484 (t0) REVERT: 0A 166 ASP cc_start: 0.6865 (OUTLIER) cc_final: 0.6415 (m-30) REVERT: 0A 167 LEU cc_start: 0.6091 (mt) cc_final: 0.5823 (mt) REVERT: 0A 281 ILE cc_start: 0.8928 (mt) cc_final: 0.8666 (pt) REVERT: 0A 287 GLU cc_start: 0.7985 (pt0) cc_final: 0.7538 (pt0) REVERT: 0A 292 VAL cc_start: 0.9237 (t) cc_final: 0.9010 (m) REVERT: 0B 10 THR cc_start: 0.8844 (OUTLIER) cc_final: 0.8539 (p) REVERT: 0B 11 TYR cc_start: 0.9086 (t80) cc_final: 0.8579 (t80) REVERT: 0B 26 GLU cc_start: 0.8358 (mt-10) cc_final: 0.7602 (mt-10) REVERT: 0B 38 PHE cc_start: 0.7660 (m-10) cc_final: 0.6380 (m-10) REVERT: 0B 45 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.8127 (mm-30) REVERT: 0B 62 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7122 (ttp-170) REVERT: 0B 63 GLU cc_start: 0.7670 (mp0) cc_final: 0.7439 (mp0) REVERT: 0B 77 GLU cc_start: 0.8162 (tt0) cc_final: 0.7449 (tt0) REVERT: 0B 79 TRP cc_start: 0.9289 (t60) cc_final: 0.8791 (t60) REVERT: 0B 161 ASP cc_start: 0.5999 (t0) cc_final: 0.5404 (t0) REVERT: 0B 162 ASN cc_start: 0.6010 (OUTLIER) cc_final: 0.5639 (t0) REVERT: 0B 212 THR cc_start: 0.8637 (m) cc_final: 0.8333 (p) REVERT: 0B 272 GLU cc_start: 0.7696 (tp30) cc_final: 0.7441 (tp30) REVERT: 0B 280 ARG cc_start: 0.8068 (ttt180) cc_final: 0.7730 (mtp85) REVERT: 0B 285 MET cc_start: 0.8678 (mmm) cc_final: 0.8417 (mmt) REVERT: 0C 12 ILE cc_start: 0.8763 (mt) cc_final: 0.8121 (tp) REVERT: 0C 14 MET cc_start: 0.8372 (tmm) cc_final: 0.7976 (tmm) REVERT: 0C 17 GLN cc_start: 0.7840 (mt0) cc_final: 0.7550 (mt0) REVERT: 0C 27 LYS cc_start: 0.9521 (mttt) cc_final: 0.8568 (mtmm) REVERT: 0C 30 LYS cc_start: 0.9252 (mmtt) cc_final: 0.8806 (mtpp) REVERT: 0C 62 ARG cc_start: 0.8893 (tpt-90) cc_final: 0.8532 (ttt90) REVERT: 0C 77 GLU cc_start: 0.7993 (tt0) cc_final: 0.7633 (tm-30) REVERT: 0C 79 TRP cc_start: 0.9280 (t60) cc_final: 0.8803 (t60) REVERT: 0C 268 MET cc_start: 0.7703 (mtm) cc_final: 0.7410 (mtm) REVERT: 0C 292 VAL cc_start: 0.9154 (t) cc_final: 0.8816 (m) REVERT: 0D 8 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.7941 (mp) REVERT: 0D 10 THR cc_start: 0.8591 (OUTLIER) cc_final: 0.8223 (p) REVERT: 0D 12 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8538 (tp) REVERT: 0D 14 MET cc_start: 0.8796 (tmm) cc_final: 0.8337 (tmm) REVERT: 0D 17 GLN cc_start: 0.8058 (mt0) cc_final: 0.7842 (mt0) REVERT: 0D 26 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7708 (mt-10) REVERT: 0D 28 ILE cc_start: 0.9583 (mt) cc_final: 0.9368 (pt) REVERT: 0D 75 HIS cc_start: 0.8853 (OUTLIER) cc_final: 0.7905 (m90) REVERT: 0D 77 GLU cc_start: 0.8254 (tt0) cc_final: 0.7577 (tt0) REVERT: 0D 79 TRP cc_start: 0.9371 (t60) cc_final: 0.8688 (t60) REVERT: 0D 98 TYR cc_start: 0.7775 (p90) cc_final: 0.7512 (p90) REVERT: 0D 118 ARG cc_start: 0.7886 (ttm-80) cc_final: 0.7521 (ttm-80) REVERT: 0D 161 ASP cc_start: 0.5949 (t0) cc_final: 0.5312 (t0) REVERT: 0D 268 MET cc_start: 0.7475 (mtm) cc_final: 0.7237 (mtm) REVERT: 0D 281 ILE cc_start: 0.8930 (mt) cc_final: 0.8676 (pt) REVERT: 0D 287 GLU cc_start: 0.7901 (pt0) cc_final: 0.7539 (pt0) REVERT: 0D 292 VAL cc_start: 0.9240 (t) cc_final: 0.8999 (m) REVERT: 0E 9 ARG cc_start: 0.8264 (OUTLIER) cc_final: 0.8054 (ttm-80) REVERT: 0E 14 MET cc_start: 0.8381 (tmm) cc_final: 0.7966 (tmm) REVERT: 0E 26 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.8162 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9433 (mttt) cc_final: 0.8955 (mtmm) REVERT: 0E 28 ILE cc_start: 0.9618 (mm) cc_final: 0.9324 (mt) REVERT: 0E 30 LYS cc_start: 0.9288 (mmtt) cc_final: 0.8751 (mtpp) REVERT: 0E 34 LYS cc_start: 0.9195 (mptt) cc_final: 0.8891 (mptt) REVERT: 0E 62 ARG cc_start: 0.8975 (tpt-90) cc_final: 0.8561 (ttt90) REVERT: 0E 71 LEU cc_start: 0.8391 (tp) cc_final: 0.8061 (tp) REVERT: 0E 73 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8064 (mmmm) REVERT: 0E 77 GLU cc_start: 0.8035 (tt0) cc_final: 0.7675 (tm-30) REVERT: 0E 79 TRP cc_start: 0.9346 (t60) cc_final: 0.8719 (t60) REVERT: 0E 90 LEU cc_start: 0.9060 (mm) cc_final: 0.8853 (mm) REVERT: 0E 92 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7833 (mm-30) REVERT: 0E 166 ASP cc_start: 0.6848 (OUTLIER) cc_final: 0.6219 (t0) REVERT: 0E 287 GLU cc_start: 0.8029 (pt0) cc_final: 0.7647 (pt0) REVERT: 0E 292 VAL cc_start: 0.9144 (t) cc_final: 0.8813 (m) REVERT: 0F 27 LYS cc_start: 0.9594 (ttmm) cc_final: 0.9058 (ttmm) REVERT: 0F 38 PHE cc_start: 0.7504 (m-10) cc_final: 0.7155 (m-80) REVERT: 0F 61 MET cc_start: 0.8003 (mmm) cc_final: 0.7703 (mmm) REVERT: 0F 63 GLU cc_start: 0.7674 (mp0) cc_final: 0.7408 (mp0) REVERT: 0F 79 TRP cc_start: 0.9328 (t60) cc_final: 0.9083 (t60) REVERT: 0F 81 MET cc_start: 0.8399 (ttt) cc_final: 0.8053 (ttt) REVERT: 0F 92 GLU cc_start: 0.7567 (tm-30) cc_final: 0.7212 (pp20) REVERT: 0F 162 ASN cc_start: 0.6140 (OUTLIER) cc_final: 0.5885 (t0) REVERT: 0F 254 ARG cc_start: 0.7345 (mtp85) cc_final: 0.7143 (mtp85) REVERT: 0F 280 ARG cc_start: 0.8023 (ttt180) cc_final: 0.7473 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7671 (mt-10) REVERT: 0F 285 MET cc_start: 0.8398 (mmt) cc_final: 0.8157 (mmm) REVERT: 0F 287 GLU cc_start: 0.8050 (pt0) cc_final: 0.7529 (pt0) REVERT: 0F 292 VAL cc_start: 0.9086 (t) cc_final: 0.8757 (m) REVERT: 0G 8 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8011 (mp) REVERT: 0G 10 THR cc_start: 0.8619 (OUTLIER) cc_final: 0.8224 (p) REVERT: 0G 26 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7722 (mt-10) REVERT: 0G 73 LYS cc_start: 0.8773 (mmmm) cc_final: 0.8529 (tppp) REVERT: 0G 77 GLU cc_start: 0.8262 (tt0) cc_final: 0.7629 (tt0) REVERT: 0G 79 TRP cc_start: 0.9382 (t60) cc_final: 0.8627 (t60) REVERT: 0G 98 TYR cc_start: 0.7791 (p90) cc_final: 0.7545 (p90) REVERT: 0G 281 ILE cc_start: 0.8951 (mt) cc_final: 0.8684 (pt) REVERT: 0G 287 GLU cc_start: 0.8019 (pt0) cc_final: 0.7661 (pt0) REVERT: 0H 10 THR cc_start: 0.8524 (m) cc_final: 0.8140 (p) REVERT: 0H 38 PHE cc_start: 0.7516 (m-10) cc_final: 0.7165 (m-80) REVERT: 0H 61 MET cc_start: 0.7883 (mmm) cc_final: 0.7437 (mmm) REVERT: 0H 81 MET cc_start: 0.8374 (ttt) cc_final: 0.8029 (ttt) REVERT: 0H 90 LEU cc_start: 0.9109 (mt) cc_final: 0.8873 (mm) REVERT: 0H 292 VAL cc_start: 0.9110 (t) cc_final: 0.8781 (m) REVERT: 0I 12 ILE cc_start: 0.8772 (mt) cc_final: 0.8546 (mm) REVERT: 0I 13 GLU cc_start: 0.7981 (mp0) cc_final: 0.7772 (mm-30) REVERT: 0I 26 GLU cc_start: 0.8252 (tm-30) cc_final: 0.7681 (tm-30) REVERT: 0I 27 LYS cc_start: 0.9457 (mttt) cc_final: 0.8666 (mtmm) REVERT: 0I 28 ILE cc_start: 0.9627 (mm) cc_final: 0.9361 (mt) REVERT: 0I 30 LYS cc_start: 0.9255 (mmtt) cc_final: 0.8669 (mtpp) REVERT: 0I 34 LYS cc_start: 0.9210 (mptt) cc_final: 0.9005 (mptt) REVERT: 0I 38 PHE cc_start: 0.7090 (m-10) cc_final: 0.6561 (m-10) REVERT: 0I 71 LEU cc_start: 0.8411 (tp) cc_final: 0.8119 (tp) REVERT: 0I 79 TRP cc_start: 0.9325 (t60) cc_final: 0.8814 (t60) REVERT: 0I 195 GLU cc_start: 0.4625 (pp20) cc_final: 0.4258 (pp20) REVERT: 0I 198 GLU cc_start: 0.6710 (tt0) cc_final: 0.6372 (tt0) REVERT: 0I 200 LYS cc_start: 0.6739 (mmtm) cc_final: 0.6225 (mmtm) REVERT: 0I 287 GLU cc_start: 0.8047 (pt0) cc_final: 0.7725 (pt0) REVERT: 0I 292 VAL cc_start: 0.9162 (t) cc_final: 0.8816 (m) REVERT: 0J 26 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7489 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9520 (mt) cc_final: 0.9297 (mt) REVERT: 0J 38 PHE cc_start: 0.7390 (m-10) cc_final: 0.5865 (m-10) REVERT: 0J 61 MET cc_start: 0.8002 (mmm) cc_final: 0.7774 (mmp) REVERT: 0J 71 LEU cc_start: 0.8262 (tp) cc_final: 0.8048 (tp) REVERT: 0J 73 LYS cc_start: 0.8818 (OUTLIER) cc_final: 0.8604 (mmmm) REVERT: 0J 77 GLU cc_start: 0.8092 (tt0) cc_final: 0.6785 (tt0) REVERT: 0J 98 TYR cc_start: 0.7831 (p90) cc_final: 0.7588 (p90) REVERT: 0J 161 ASP cc_start: 0.6176 (t0) cc_final: 0.5526 (t0) REVERT: 0J 205 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8089 (mtmm) REVERT: 0J 250 TYR cc_start: 0.7866 (p90) cc_final: 0.7640 (p90) REVERT: 0J 285 MET cc_start: 0.8138 (mmm) cc_final: 0.7840 (mmm) REVERT: 0J 286 GLN cc_start: 0.8536 (OUTLIER) cc_final: 0.7601 (mp10) REVERT: 0K 13 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7190 (mt-10) REVERT: 0K 19 GLU cc_start: 0.6971 (mt-10) cc_final: 0.6471 (mp0) REVERT: 0K 26 GLU cc_start: 0.8460 (tm-30) cc_final: 0.8223 (tm-30) REVERT: 0K 30 LYS cc_start: 0.9211 (mmmm) cc_final: 0.8419 (mtpp) REVERT: 0K 38 PHE cc_start: 0.7175 (m-10) cc_final: 0.5877 (m-10) REVERT: 0K 45 GLU cc_start: 0.8452 (OUTLIER) cc_final: 0.8211 (mm-30) REVERT: 0K 61 MET cc_start: 0.7919 (mmm) cc_final: 0.7671 (mmm) REVERT: 0K 62 ARG cc_start: 0.9121 (tpt-90) cc_final: 0.8920 (tpt-90) REVERT: 0K 77 GLU cc_start: 0.8122 (tt0) cc_final: 0.7476 (tt0) REVERT: 0K 161 ASP cc_start: 0.5322 (t0) cc_final: 0.5083 (t0) REVERT: 0K 272 GLU cc_start: 0.7690 (tp30) cc_final: 0.7425 (tp30) REVERT: 0K 285 MET cc_start: 0.8717 (mpp) cc_final: 0.8296 (mmt) REVERT: 0L 9 ARG cc_start: 0.7873 (ttm-80) cc_final: 0.7487 (ttm-80) REVERT: 0L 12 ILE cc_start: 0.8838 (mt) cc_final: 0.8611 (mm) REVERT: 0L 13 GLU cc_start: 0.7927 (mp0) cc_final: 0.7391 (mp0) REVERT: 0L 14 MET cc_start: 0.8464 (tmm) cc_final: 0.8068 (tmm) REVERT: 0L 17 GLN cc_start: 0.8031 (mt0) cc_final: 0.7743 (mt0) REVERT: 0L 26 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7935 (tm-30) REVERT: 0L 27 LYS cc_start: 0.9439 (mttt) cc_final: 0.9137 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9233 (mmtt) cc_final: 0.9030 (mtpp) REVERT: 0L 32 ARG cc_start: 0.9019 (tmm-80) cc_final: 0.8595 (ttp80) REVERT: 0L 62 ARG cc_start: 0.8944 (tpt-90) cc_final: 0.8693 (ttt90) REVERT: 0L 71 LEU cc_start: 0.8432 (tp) cc_final: 0.8215 (tp) REVERT: 0L 77 GLU cc_start: 0.8029 (tt0) cc_final: 0.6597 (tp30) REVERT: 0L 79 TRP cc_start: 0.9235 (t60) cc_final: 0.8788 (t60) REVERT: 0L 90 LEU cc_start: 0.9094 (mm) cc_final: 0.8878 (mm) REVERT: 0L 161 ASP cc_start: 0.5962 (t0) cc_final: 0.5736 (t0) REVERT: 0L 163 PHE cc_start: 0.6880 (m-80) cc_final: 0.6476 (m-80) REVERT: 0L 200 LYS cc_start: 0.7441 (OUTLIER) cc_final: 0.6752 (mmtm) REVERT: 0L 249 ASP cc_start: 0.8481 (p0) cc_final: 0.8116 (p0) REVERT: 0L 252 GLU cc_start: 0.7143 (OUTLIER) cc_final: 0.6938 (tp30) REVERT: 0L 268 MET cc_start: 0.7676 (mtm) cc_final: 0.7377 (mtm) REVERT: 0L 287 GLU cc_start: 0.8115 (pt0) cc_final: 0.7756 (pt0) REVERT: 0L 292 VAL cc_start: 0.9193 (t) cc_final: 0.8814 (m) REVERT: A 35 LEU cc_start: 0.8976 (mt) cc_final: 0.8634 (mt) REVERT: A 41 LYS cc_start: 0.8657 (mttt) cc_final: 0.8346 (mtmt) REVERT: B 38 LYS cc_start: 0.8680 (ttmm) cc_final: 0.8096 (tttm) REVERT: B 41 LYS cc_start: 0.9123 (mttt) cc_final: 0.8683 (mttt) REVERT: B 61 ASN cc_start: 0.7496 (m-40) cc_final: 0.7273 (m110) REVERT: C 21 TYR cc_start: 0.8663 (t80) cc_final: 0.8208 (t80) REVERT: C 38 LYS cc_start: 0.8748 (tptt) cc_final: 0.8278 (tptt) REVERT: C 39 MET cc_start: 0.8165 (mmm) cc_final: 0.7933 (mtt) REVERT: C 48 GLU cc_start: 0.7772 (tt0) cc_final: 0.7203 (tp30) REVERT: C 64 MET cc_start: 0.5920 (mtt) cc_final: 0.5602 (mtt) REVERT: D 41 LYS cc_start: 0.8422 (mtmm) cc_final: 0.8079 (mtmm) REVERT: D 43 ILE cc_start: 0.8661 (mt) cc_final: 0.8398 (mt) REVERT: D 45 TYR cc_start: 0.7705 (m-10) cc_final: 0.7330 (m-10) REVERT: D 46 LEU cc_start: 0.8952 (mt) cc_final: 0.8422 (mt) REVERT: D 48 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7041 (pp20) REVERT: D 49 ILE cc_start: 0.7753 (mm) cc_final: 0.7418 (mm) REVERT: E 37 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7031 (pm20) REVERT: E 38 LYS cc_start: 0.8474 (ttmm) cc_final: 0.8157 (tttm) REVERT: E 41 LYS cc_start: 0.9116 (mttt) cc_final: 0.8836 (mttt) REVERT: E 45 TYR cc_start: 0.7437 (t80) cc_final: 0.7011 (t80) REVERT: E 48 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7690 (pm20) REVERT: E 58 GLU cc_start: 0.8810 (tp30) cc_final: 0.8578 (tp30) REVERT: F 21 TYR cc_start: 0.8335 (t80) cc_final: 0.7849 (t80) REVERT: F 22 GLU cc_start: 0.8206 (mt-10) cc_final: 0.7820 (mm-30) REVERT: F 33 LEU cc_start: 0.8956 (mp) cc_final: 0.8595 (mm) REVERT: F 42 ILE cc_start: 0.9208 (mt) cc_final: 0.8938 (mm) REVERT: F 45 TYR cc_start: 0.8689 (t80) cc_final: 0.7392 (t80) REVERT: F 48 GLU cc_start: 0.7904 (tt0) cc_final: 0.6752 (tp30) REVERT: F 51 LYS cc_start: 0.8663 (ttpp) cc_final: 0.8251 (ttpp) REVERT: F 61 ASN cc_start: 0.7600 (m110) cc_final: 0.7273 (m110) REVERT: G 35 LEU cc_start: 0.8985 (mt) cc_final: 0.7813 (mt) REVERT: G 39 MET cc_start: 0.8005 (mmm) cc_final: 0.7520 (mmm) REVERT: G 41 LYS cc_start: 0.8669 (ttpt) cc_final: 0.8418 (ptpt) REVERT: G 59 GLU cc_start: 0.7090 (tp30) cc_final: 0.6790 (tp30) REVERT: H 38 LYS cc_start: 0.8235 (tttm) cc_final: 0.7717 (tttm) REVERT: H 39 MET cc_start: 0.8223 (ttp) cc_final: 0.7120 (ttp) REVERT: H 41 LYS cc_start: 0.9013 (mttt) cc_final: 0.8609 (mttt) REVERT: H 45 TYR cc_start: 0.7613 (t80) cc_final: 0.7072 (t80) REVERT: H 48 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7700 (pm20) REVERT: H 54 ASN cc_start: 0.7417 (m-40) cc_final: 0.7159 (m-40) REVERT: H 61 ASN cc_start: 0.7036 (m-40) cc_final: 0.6813 (m110) REVERT: I 17 MET cc_start: 0.8451 (mmp) cc_final: 0.8137 (mmp) REVERT: I 22 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7713 (mt-10) REVERT: I 31 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7826 (mt-10) REVERT: I 48 GLU cc_start: 0.7861 (tt0) cc_final: 0.6698 (tp30) REVERT: I 55 GLU cc_start: 0.8322 (mt-10) cc_final: 0.7821 (mt-10) REVERT: J 48 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7228 (pp20) REVERT: K 24 TYR cc_start: 0.8002 (m-10) cc_final: 0.7677 (m-10) REVERT: K 37 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7453 (pm20) REVERT: K 39 MET cc_start: 0.8419 (ttp) cc_final: 0.8038 (ttp) REVERT: K 41 LYS cc_start: 0.9089 (mttt) cc_final: 0.8672 (mttt) REVERT: K 61 ASN cc_start: 0.7485 (m-40) cc_final: 0.7246 (m110) REVERT: L 21 TYR cc_start: 0.8661 (t80) cc_final: 0.8260 (t80) REVERT: L 33 LEU cc_start: 0.9136 (mp) cc_final: 0.8727 (mm) REVERT: L 38 LYS cc_start: 0.8669 (tptt) cc_final: 0.8157 (tptt) REVERT: L 48 GLU cc_start: 0.7792 (tt0) cc_final: 0.7215 (tp30) REVERT: L 64 MET cc_start: 0.5919 (mtt) cc_final: 0.5598 (mtt) REVERT: M 38 LYS cc_start: 0.8717 (mttm) cc_final: 0.8418 (mtpt) REVERT: M 45 TYR cc_start: 0.7747 (m-10) cc_final: 0.7350 (m-10) REVERT: M 46 LEU cc_start: 0.9040 (mt) cc_final: 0.8549 (mt) REVERT: M 48 GLU cc_start: 0.7714 (tm-30) cc_final: 0.7009 (pp20) REVERT: M 49 ILE cc_start: 0.7738 (mm) cc_final: 0.7398 (mm) REVERT: N 21 TYR cc_start: 0.6426 (t80) cc_final: 0.6155 (t80) REVERT: N 38 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8124 (tttm) REVERT: N 48 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7617 (pm20) REVERT: N 58 GLU cc_start: 0.8803 (tp30) cc_final: 0.8586 (tp30) REVERT: O 22 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7786 (mm-30) REVERT: O 33 LEU cc_start: 0.8887 (mp) cc_final: 0.8548 (mm) REVERT: O 39 MET cc_start: 0.8262 (mtt) cc_final: 0.8026 (mtm) REVERT: O 42 ILE cc_start: 0.9116 (mt) cc_final: 0.8884 (mm) REVERT: O 45 TYR cc_start: 0.8709 (t80) cc_final: 0.7436 (t80) REVERT: O 48 GLU cc_start: 0.7659 (tt0) cc_final: 0.6489 (tp30) REVERT: O 51 LYS cc_start: 0.8573 (ttpp) cc_final: 0.8144 (ttpp) REVERT: O 61 ASN cc_start: 0.7594 (m110) cc_final: 0.7274 (m110) REVERT: P 35 LEU cc_start: 0.8968 (mt) cc_final: 0.7870 (mt) REVERT: P 38 LYS cc_start: 0.8817 (mttp) cc_final: 0.8230 (mtpp) REVERT: P 39 MET cc_start: 0.8002 (mmm) cc_final: 0.7363 (mmm) REVERT: P 43 ILE cc_start: 0.8686 (mt) cc_final: 0.8408 (mt) REVERT: Q 37 GLU cc_start: 0.7939 (mp0) cc_final: 0.7602 (mp0) REVERT: Q 38 LYS cc_start: 0.8450 (tttm) cc_final: 0.7933 (tttm) REVERT: Q 39 MET cc_start: 0.8254 (ttp) cc_final: 0.7042 (ttp) REVERT: Q 41 LYS cc_start: 0.9033 (mttt) cc_final: 0.8623 (mttt) REVERT: Q 45 TYR cc_start: 0.7666 (t80) cc_final: 0.7224 (t80) REVERT: Q 48 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7799 (pm20) REVERT: Q 54 ASN cc_start: 0.7421 (m-40) cc_final: 0.7164 (m-40) REVERT: Q 61 ASN cc_start: 0.7035 (m-40) cc_final: 0.6801 (m110) REVERT: R 17 MET cc_start: 0.8409 (mmp) cc_final: 0.8077 (mmp) REVERT: R 22 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7661 (mt-10) REVERT: R 37 GLU cc_start: 0.7430 (tm-30) cc_final: 0.7066 (tm-30) REVERT: R 48 GLU cc_start: 0.7859 (tt0) cc_final: 0.6678 (tp30) REVERT: R 55 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7818 (mt-10) REVERT: R 64 MET cc_start: 0.6246 (mtt) cc_final: 0.5810 (ptp) REVERT: S 38 LYS cc_start: 0.8455 (mttp) cc_final: 0.8025 (mtpt) REVERT: S 39 MET cc_start: 0.8196 (mmm) cc_final: 0.7177 (mmm) REVERT: S 41 LYS cc_start: 0.8640 (mttt) cc_final: 0.8410 (mtmt) REVERT: S 48 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7255 (pp20) REVERT: T 20 LEU cc_start: 0.8005 (OUTLIER) cc_final: 0.7781 (tt) REVERT: T 37 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7551 (pm20) REVERT: T 38 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8245 (tttm) REVERT: T 39 MET cc_start: 0.8418 (ttp) cc_final: 0.7143 (ttp) REVERT: T 41 LYS cc_start: 0.9134 (mttt) cc_final: 0.8669 (mttt) REVERT: T 61 ASN cc_start: 0.7384 (m-40) cc_final: 0.7150 (m110) REVERT: U 16 MET cc_start: 0.8030 (mmm) cc_final: 0.7764 (mmm) REVERT: U 21 TYR cc_start: 0.8648 (t80) cc_final: 0.8277 (t80) REVERT: U 22 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7863 (mt-10) REVERT: U 37 GLU cc_start: 0.7252 (tm-30) cc_final: 0.6847 (tm-30) REVERT: U 38 LYS cc_start: 0.8570 (tptt) cc_final: 0.8199 (tptt) REVERT: U 48 GLU cc_start: 0.7416 (tt0) cc_final: 0.6868 (tp30) REVERT: U 64 MET cc_start: 0.5673 (mtt) cc_final: 0.5386 (mtt) REVERT: V 35 LEU cc_start: 0.9054 (mt) cc_final: 0.8796 (mp) REVERT: W 32 SER cc_start: 0.7795 (t) cc_final: 0.7343 (p) REVERT: W 37 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7469 (pm20) REVERT: W 39 MET cc_start: 0.8585 (ttp) cc_final: 0.8250 (ttp) REVERT: W 41 LYS cc_start: 0.9103 (mttt) cc_final: 0.8801 (mttt) REVERT: W 45 TYR cc_start: 0.7523 (t80) cc_final: 0.6930 (t80) REVERT: W 48 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7757 (pm20) REVERT: W 58 GLU cc_start: 0.8884 (tp30) cc_final: 0.8616 (tp30) REVERT: W 64 MET cc_start: 0.5793 (mtm) cc_final: 0.5192 (tpp) REVERT: X 22 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7769 (mm-30) REVERT: X 40 ASN cc_start: 0.7853 (m-40) cc_final: 0.7347 (m110) REVERT: X 48 GLU cc_start: 0.7882 (tt0) cc_final: 0.6657 (tp30) REVERT: X 51 LYS cc_start: 0.8638 (ttpp) cc_final: 0.8324 (ttpp) REVERT: Y 35 LEU cc_start: 0.8973 (mt) cc_final: 0.7937 (mt) REVERT: Y 36 LEU cc_start: 0.8461 (mt) cc_final: 0.8136 (mt) REVERT: Y 38 LYS cc_start: 0.8742 (mttp) cc_final: 0.8291 (mmmm) REVERT: Y 39 MET cc_start: 0.8212 (mmm) cc_final: 0.7487 (mmm) REVERT: Y 40 ASN cc_start: 0.8724 (m-40) cc_final: 0.8153 (m-40) REVERT: Y 41 LYS cc_start: 0.8300 (ptpp) cc_final: 0.7891 (ptpp) REVERT: Y 46 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8679 (tt) REVERT: Z 20 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7822 (tt) REVERT: Z 37 GLU cc_start: 0.7953 (mp0) cc_final: 0.7612 (mp0) REVERT: Z 39 MET cc_start: 0.8380 (ttp) cc_final: 0.7303 (ttp) REVERT: Z 41 LYS cc_start: 0.9044 (mttt) cc_final: 0.8650 (mttt) REVERT: Z 45 TYR cc_start: 0.7715 (t80) cc_final: 0.7188 (t80) REVERT: Z 48 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7646 (pm20) REVERT: Z 54 ASN cc_start: 0.7459 (m-40) cc_final: 0.7192 (m-40) REVERT: Z 64 MET cc_start: 0.5442 (mtm) cc_final: 0.5083 (tpp) REVERT: a 22 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7821 (mt-10) REVERT: a 25 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8764 (tp) REVERT: a 29 PHE cc_start: 0.7882 (m-10) cc_final: 0.7569 (m-10) REVERT: a 45 TYR cc_start: 0.8561 (t80) cc_final: 0.7872 (t80) REVERT: a 48 GLU cc_start: 0.7821 (tt0) cc_final: 0.7065 (tp30) REVERT: a 64 MET cc_start: 0.6259 (mtt) cc_final: 0.5654 (ptp) REVERT: b 35 LEU cc_start: 0.8991 (mt) cc_final: 0.8650 (mt) REVERT: b 41 LYS cc_start: 0.8636 (mttt) cc_final: 0.8332 (mtmt) REVERT: b 48 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7440 (pp20) REVERT: b 64 MET cc_start: 0.6320 (tmm) cc_final: 0.5619 (mmm) REVERT: c 20 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7838 (tt) REVERT: c 37 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7427 (mp0) REVERT: c 38 LYS cc_start: 0.8464 (tttm) cc_final: 0.7865 (tttm) REVERT: c 41 LYS cc_start: 0.9107 (mttt) cc_final: 0.8682 (mttt) REVERT: d 19 GLN cc_start: 0.7628 (pm20) cc_final: 0.7142 (pm20) REVERT: d 33 LEU cc_start: 0.9161 (mp) cc_final: 0.8866 (mm) REVERT: d 38 LYS cc_start: 0.8676 (tptt) cc_final: 0.8223 (tptt) REVERT: d 64 MET cc_start: 0.5869 (mtt) cc_final: 0.5539 (mtt) REVERT: e 35 LEU cc_start: 0.8836 (mt) cc_final: 0.7713 (mp) REVERT: e 36 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8131 (tt) REVERT: e 39 MET cc_start: 0.8184 (mmm) cc_final: 0.7029 (mmm) REVERT: f 37 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7193 (pm20) REVERT: f 38 LYS cc_start: 0.8475 (ttmm) cc_final: 0.8137 (tttm) REVERT: f 39 MET cc_start: 0.8290 (ttp) cc_final: 0.7534 (ttp) REVERT: f 41 LYS cc_start: 0.9092 (mttt) cc_final: 0.8713 (mttt) REVERT: f 48 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7685 (pm20) REVERT: f 58 GLU cc_start: 0.8818 (tp30) cc_final: 0.8518 (tp30) REVERT: g 19 GLN cc_start: 0.8004 (tp40) cc_final: 0.7637 (tp40) REVERT: g 21 TYR cc_start: 0.8321 (t80) cc_final: 0.7643 (t80) REVERT: g 22 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7698 (mp0) REVERT: g 42 ILE cc_start: 0.9120 (mt) cc_final: 0.8899 (mm) REVERT: g 45 TYR cc_start: 0.8651 (t80) cc_final: 0.7606 (t80) REVERT: g 48 GLU cc_start: 0.7730 (tt0) cc_final: 0.6972 (tp30) REVERT: g 51 LYS cc_start: 0.8654 (ttpp) cc_final: 0.8303 (ttpp) REVERT: g 55 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7714 (mt-10) REVERT: h 35 LEU cc_start: 0.8979 (mt) cc_final: 0.7906 (mt) REVERT: h 38 LYS cc_start: 0.8836 (mttt) cc_final: 0.8487 (mtpp) REVERT: h 39 MET cc_start: 0.8001 (mmm) cc_final: 0.7599 (mmm) REVERT: i 37 GLU cc_start: 0.7843 (mp0) cc_final: 0.7108 (pm20) REVERT: i 38 LYS cc_start: 0.8221 (tttm) cc_final: 0.7742 (tttm) REVERT: i 39 MET cc_start: 0.8273 (ttp) cc_final: 0.7068 (ttp) REVERT: i 41 LYS cc_start: 0.9012 (mttt) cc_final: 0.8605 (mttt) REVERT: i 45 TYR cc_start: 0.7626 (t80) cc_final: 0.7169 (t80) REVERT: i 48 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7707 (pm20) REVERT: i 54 ASN cc_start: 0.7450 (m-40) cc_final: 0.7203 (m-40) REVERT: i 61 ASN cc_start: 0.7131 (m-40) cc_final: 0.6895 (m110) REVERT: j 22 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7704 (mt-10) REVERT: j 29 PHE cc_start: 0.7818 (m-10) cc_final: 0.7526 (m-10) REVERT: j 33 LEU cc_start: 0.9192 (mp) cc_final: 0.8927 (mm) REVERT: j 48 GLU cc_start: 0.7836 (tt0) cc_final: 0.6765 (tp30) REVERT: j 55 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7755 (mt-10) REVERT: j 64 MET cc_start: 0.6122 (mtt) cc_final: 0.5307 (ptp) REVERT: j 65 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7909 (mp0) outliers start: 429 outliers final: 305 residues processed: 3586 average time/residue: 0.7294 time to fit residues: 4282.4923 Evaluate side-chains 3745 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 3381 time to evaluate : 6.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 22 ARG Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 160 LEU Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 71 ILE Chi-restraints excluded: chain 0b residue 74 ILE Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 119 VAL Chi-restraints excluded: chain 0b residue 124 ASN Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 37 GLN Chi-restraints excluded: chain 0c residue 71 ILE Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 71 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 71 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0e residue 192 ASP Chi-restraints excluded: chain 0f residue 71 ILE Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 196 ILE Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 71 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 71 ILE Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 124 ASN Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 144 LEU Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 152 GLN Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 225 LEU Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 71 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 119 VAL Chi-restraints excluded: chain 0k residue 124 ASN Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 37 GLN Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 144 LEU Chi-restraints excluded: chain 0l residue 171 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 8 LEU Chi-restraints excluded: chain 0A residue 13 GLU Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 6 MET Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 45 GLU Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 62 ARG Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 120 ASP Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 166 ASP Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 238 ASP Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0B residue 252 GLU Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 95 LEU Chi-restraints excluded: chain 0C residue 125 LYS Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 165 ARG Chi-restraints excluded: chain 0C residue 201 LYS Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 166 ASP Chi-restraints excluded: chain 0D residue 167 LEU Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 238 ASP Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 9 ARG Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 46 SER Chi-restraints excluded: chain 0E residue 73 LYS Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 125 LYS Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 166 ASP Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 13 GLU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 95 LEU Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 166 ASP Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 279 GLN Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 60 TYR Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 92 GLU Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 60 TYR Chi-restraints excluded: chain 0I residue 76 LEU Chi-restraints excluded: chain 0I residue 95 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 60 TYR Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 103 ASN Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 115 ASP Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 205 LYS Chi-restraints excluded: chain 0J residue 235 THR Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 260 THR Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0J residue 290 MET Chi-restraints excluded: chain 0K residue 37 ASP Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 45 GLU Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 205 LYS Chi-restraints excluded: chain 0K residue 235 THR Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 281 ILE Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 73 LYS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 92 GLU Chi-restraints excluded: chain 0L residue 95 LEU Chi-restraints excluded: chain 0L residue 125 LYS Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 201 LYS Chi-restraints excluded: chain 0L residue 235 THR Chi-restraints excluded: chain 0L residue 252 GLU Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain B residue 16 MET Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 60 TRP Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain E residue 63 VAL Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 57 ILE Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain K residue 32 SER Chi-restraints excluded: chain K residue 37 GLU Chi-restraints excluded: chain K residue 49 ILE Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 34 THR Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 57 ILE Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain S residue 44 HIS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 57 ILE Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 48 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 57 ILE Chi-restraints excluded: chain Z residue 16 MET Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 25 LEU Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 57 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 32 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 44 HIS Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 60 TRP Chi-restraints excluded: chain e residue 64 MET Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain g residue 39 MET Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 56 LEU Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain i residue 40 ASN Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 757 optimal weight: 3.9990 chunk 797 optimal weight: 0.6980 chunk 727 optimal weight: 0.9990 chunk 776 optimal weight: 0.9990 chunk 467 optimal weight: 0.9990 chunk 338 optimal weight: 0.5980 chunk 609 optimal weight: 0.9990 chunk 238 optimal weight: 6.9990 chunk 701 optimal weight: 0.9980 chunk 733 optimal weight: 4.9990 chunk 773 optimal weight: 2.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 77 ASN ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 249 GLN 0d 77 ASN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 211 ASN 0g 77 ASN ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 211 ASN 0h 249 GLN 0i 173 GLN 0j 77 ASN ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 75 HIS 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 279 GLN 0H 75 HIS ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 40 ASN ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7185 moved from start: 0.5356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 73080 Z= 0.254 Angle : 0.769 16.507 98748 Z= 0.388 Chirality : 0.045 0.330 10800 Planarity : 0.004 0.059 12804 Dihedral : 5.402 45.198 9528 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 20.04 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.37 % Favored : 93.62 % Rotamer: Outliers : 4.91 % Allowed : 26.08 % Favored : 69.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -0.66 (0.09), residues: 8664 helix: 1.02 (0.08), residues: 3828 sheet: -1.50 (0.12), residues: 1668 loop : -1.59 (0.11), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP b 60 HIS 0.027 0.002 HIS0D 75 PHE 0.061 0.002 PHE0d 104 TYR 0.037 0.002 TYR0a 205 ARG 0.010 0.001 ARG0L 122 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3777 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 3392 time to evaluate : 6.628 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: 0a 10 ARG cc_start: 0.7902 (mtp180) cc_final: 0.7538 (mtp180) REVERT: 0a 14 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7786 (mm-30) REVERT: 0a 24 PHE cc_start: 0.8453 (t80) cc_final: 0.8209 (t80) REVERT: 0a 29 ASN cc_start: 0.8277 (m-40) cc_final: 0.7910 (m-40) REVERT: 0a 38 LEU cc_start: 0.8209 (mt) cc_final: 0.7890 (mt) REVERT: 0a 71 ILE cc_start: 0.7362 (OUTLIER) cc_final: 0.7123 (pt) REVERT: 0a 100 TYR cc_start: 0.7901 (t80) cc_final: 0.7265 (t80) REVERT: 0a 143 GLU cc_start: 0.7653 (tp30) cc_final: 0.6824 (tp30) REVERT: 0a 145 LYS cc_start: 0.8791 (tmtt) cc_final: 0.8569 (tmtt) REVERT: 0a 160 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8679 (mp) REVERT: 0a 172 LYS cc_start: 0.8663 (mmmm) cc_final: 0.8339 (mmtm) REVERT: 0a 177 GLN cc_start: 0.8492 (mt0) cc_final: 0.8282 (mt0) REVERT: 0a 205 TYR cc_start: 0.7782 (t80) cc_final: 0.7523 (t80) REVERT: 0a 213 GLN cc_start: 0.8544 (tp40) cc_final: 0.8068 (tp40) REVERT: 0a 217 VAL cc_start: 0.8918 (t) cc_final: 0.8689 (p) REVERT: 0a 219 ASN cc_start: 0.8119 (m-40) cc_final: 0.7850 (t0) REVERT: 0a 220 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7914 (mt-10) REVERT: 0a 222 MET cc_start: 0.7802 (mmp) cc_final: 0.7208 (mmp) REVERT: 0a 228 LYS cc_start: 0.8332 (mttp) cc_final: 0.7954 (mtmm) REVERT: 0a 249 GLN cc_start: 0.8041 (tt0) cc_final: 0.7741 (tt0) REVERT: 0a 250 ILE cc_start: 0.7707 (OUTLIER) cc_final: 0.7410 (tp) REVERT: 0a 257 PHE cc_start: 0.7609 (m-10) cc_final: 0.7233 (m-10) REVERT: 0b 10 ARG cc_start: 0.8158 (mtt180) cc_final: 0.7790 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7480 (tp) cc_final: 0.6181 (tp) REVERT: 0b 16 GLN cc_start: 0.8272 (mm-40) cc_final: 0.7511 (mm-40) REVERT: 0b 38 LEU cc_start: 0.8013 (mt) cc_final: 0.7743 (mt) REVERT: 0b 43 ASN cc_start: 0.7691 (m-40) cc_final: 0.7466 (m-40) REVERT: 0b 71 ILE cc_start: 0.7674 (OUTLIER) cc_final: 0.7437 (pt) REVERT: 0b 87 TYR cc_start: 0.6704 (m-10) cc_final: 0.6361 (m-10) REVERT: 0b 100 TYR cc_start: 0.7984 (t80) cc_final: 0.7369 (t80) REVERT: 0b 136 LEU cc_start: 0.9045 (tp) cc_final: 0.8722 (tp) REVERT: 0b 140 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7810 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8642 (mt) cc_final: 0.8401 (mm) REVERT: 0b 143 GLU cc_start: 0.7782 (tp30) cc_final: 0.6988 (tp30) REVERT: 0b 146 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8009 (mm-30) REVERT: 0b 172 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8342 (mmtt) REVERT: 0b 209 LYS cc_start: 0.8559 (mmtt) cc_final: 0.7897 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9019 (tttp) cc_final: 0.8428 (tppt) REVERT: 0b 219 ASN cc_start: 0.8110 (m-40) cc_final: 0.7778 (t0) REVERT: 0b 249 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.7674 (mt0) REVERT: 0b 257 PHE cc_start: 0.7385 (m-80) cc_final: 0.7073 (m-80) REVERT: 0c 12 ILE cc_start: 0.7537 (tp) cc_final: 0.6944 (tp) REVERT: 0c 14 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7964 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8342 (mm-40) cc_final: 0.7711 (mm-40) REVERT: 0c 38 LEU cc_start: 0.7927 (mt) cc_final: 0.7550 (mt) REVERT: 0c 40 GLU cc_start: 0.6406 (tp30) cc_final: 0.5756 (tp30) REVERT: 0c 43 ASN cc_start: 0.7747 (m-40) cc_final: 0.7492 (m-40) REVERT: 0c 52 PHE cc_start: 0.7956 (t80) cc_final: 0.7601 (t80) REVERT: 0c 60 PHE cc_start: 0.8018 (m-10) cc_final: 0.7665 (m-10) REVERT: 0c 68 ASP cc_start: 0.7525 (t0) cc_final: 0.7308 (t0) REVERT: 0c 100 TYR cc_start: 0.7971 (t80) cc_final: 0.7309 (t80) REVERT: 0c 145 LYS cc_start: 0.8595 (tmtt) cc_final: 0.8314 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8594 (mm-30) cc_final: 0.7763 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8839 (mt) cc_final: 0.8338 (mt) REVERT: 0c 149 SER cc_start: 0.8843 (m) cc_final: 0.8196 (p) REVERT: 0c 152 GLN cc_start: 0.8536 (mt0) cc_final: 0.7949 (mt0) REVERT: 0c 194 ASP cc_start: 0.7863 (m-30) cc_final: 0.7624 (m-30) REVERT: 0c 208 ASP cc_start: 0.7453 (m-30) cc_final: 0.6721 (m-30) REVERT: 0c 211 ASN cc_start: 0.8874 (t0) cc_final: 0.8383 (t0) REVERT: 0c 219 ASN cc_start: 0.8056 (m-40) cc_final: 0.7569 (t0) REVERT: 0c 222 MET cc_start: 0.8348 (mmm) cc_final: 0.7794 (mmm) REVERT: 0c 249 GLN cc_start: 0.7955 (tt0) cc_final: 0.7295 (tt0) REVERT: 0d 10 ARG cc_start: 0.7912 (mtp180) cc_final: 0.7627 (mtp180) REVERT: 0d 14 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7788 (mm-30) REVERT: 0d 25 ILE cc_start: 0.8177 (mt) cc_final: 0.7749 (mt) REVERT: 0d 29 ASN cc_start: 0.8306 (m-40) cc_final: 0.7920 (m-40) REVERT: 0d 38 LEU cc_start: 0.8209 (mt) cc_final: 0.7892 (mt) REVERT: 0d 71 ILE cc_start: 0.7302 (OUTLIER) cc_final: 0.7044 (pt) REVERT: 0d 100 TYR cc_start: 0.7764 (t80) cc_final: 0.7131 (t80) REVERT: 0d 141 LEU cc_start: 0.8629 (mt) cc_final: 0.8414 (mt) REVERT: 0d 143 GLU cc_start: 0.7631 (tp30) cc_final: 0.6898 (tp30) REVERT: 0d 152 GLN cc_start: 0.8779 (OUTLIER) cc_final: 0.8236 (tt0) REVERT: 0d 172 LYS cc_start: 0.8677 (mmtt) cc_final: 0.8371 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8533 (mt0) cc_final: 0.8240 (mt0) REVERT: 0d 205 TYR cc_start: 0.7801 (t80) cc_final: 0.7513 (t80) REVERT: 0d 213 GLN cc_start: 0.8593 (tp40) cc_final: 0.8152 (tp40) REVERT: 0d 219 ASN cc_start: 0.8119 (m-40) cc_final: 0.7791 (t0) REVERT: 0d 220 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7909 (mt-10) REVERT: 0d 222 MET cc_start: 0.7744 (mmp) cc_final: 0.7209 (mmp) REVERT: 0d 228 LYS cc_start: 0.8172 (mttp) cc_final: 0.7773 (mtmm) REVERT: 0d 257 PHE cc_start: 0.7625 (m-10) cc_final: 0.7240 (m-10) REVERT: 0e 10 ARG cc_start: 0.8126 (mtt180) cc_final: 0.7744 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8267 (mm) cc_final: 0.6975 (mm) REVERT: 0e 16 GLN cc_start: 0.8335 (mm110) cc_final: 0.7502 (mm110) REVERT: 0e 34 LEU cc_start: 0.8047 (mt) cc_final: 0.7749 (mt) REVERT: 0e 38 LEU cc_start: 0.8041 (mt) cc_final: 0.7722 (mt) REVERT: 0e 40 GLU cc_start: 0.6441 (tp30) cc_final: 0.5709 (tp30) REVERT: 0e 43 ASN cc_start: 0.7654 (m-40) cc_final: 0.7433 (m-40) REVERT: 0e 71 ILE cc_start: 0.7603 (OUTLIER) cc_final: 0.7350 (pt) REVERT: 0e 87 TYR cc_start: 0.6559 (m-10) cc_final: 0.6327 (m-10) REVERT: 0e 100 TYR cc_start: 0.7871 (t80) cc_final: 0.7267 (t80) REVERT: 0e 122 TYR cc_start: 0.6752 (m-10) cc_final: 0.6506 (m-10) REVERT: 0e 141 LEU cc_start: 0.8550 (mt) cc_final: 0.8306 (mm) REVERT: 0e 143 GLU cc_start: 0.7780 (tp30) cc_final: 0.7016 (tp30) REVERT: 0e 146 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8025 (mm-30) REVERT: 0e 152 GLN cc_start: 0.8514 (tt0) cc_final: 0.8157 (tm-30) REVERT: 0e 172 LYS cc_start: 0.8567 (mmtt) cc_final: 0.8363 (mmtt) REVERT: 0e 209 LYS cc_start: 0.8416 (mmtt) cc_final: 0.7891 (mmtt) REVERT: 0e 214 LYS cc_start: 0.9024 (tttp) cc_final: 0.8424 (tppt) REVERT: 0e 220 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7866 (mt-10) REVERT: 0e 222 MET cc_start: 0.8319 (mmm) cc_final: 0.8032 (mmm) REVERT: 0e 249 GLN cc_start: 0.7764 (tt0) cc_final: 0.7272 (tt0) REVERT: 0e 257 PHE cc_start: 0.7640 (m-80) cc_final: 0.7377 (m-80) REVERT: 0f 12 ILE cc_start: 0.7670 (tp) cc_final: 0.7041 (tp) REVERT: 0f 14 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7731 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8339 (mm-40) cc_final: 0.7725 (mm-40) REVERT: 0f 23 TRP cc_start: 0.7907 (m100) cc_final: 0.7423 (m100) REVERT: 0f 34 LEU cc_start: 0.8053 (mt) cc_final: 0.7761 (mt) REVERT: 0f 38 LEU cc_start: 0.7867 (mt) cc_final: 0.7532 (mt) REVERT: 0f 40 GLU cc_start: 0.6353 (tp30) cc_final: 0.5809 (tp30) REVERT: 0f 43 ASN cc_start: 0.7580 (m-40) cc_final: 0.7378 (m-40) REVERT: 0f 52 PHE cc_start: 0.7995 (t80) cc_final: 0.7605 (t80) REVERT: 0f 54 GLU cc_start: 0.7101 (tt0) cc_final: 0.6865 (tt0) REVERT: 0f 58 HIS cc_start: 0.7381 (m-70) cc_final: 0.7068 (m90) REVERT: 0f 60 PHE cc_start: 0.8036 (m-10) cc_final: 0.7685 (m-10) REVERT: 0f 68 ASP cc_start: 0.7533 (t0) cc_final: 0.7290 (t0) REVERT: 0f 71 ILE cc_start: 0.7597 (OUTLIER) cc_final: 0.7209 (pt) REVERT: 0f 100 TYR cc_start: 0.7956 (t80) cc_final: 0.7322 (t80) REVERT: 0f 144 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8546 (tt) REVERT: 0f 145 LYS cc_start: 0.8626 (tmtt) cc_final: 0.8255 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8592 (mm-30) cc_final: 0.7715 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8803 (mt) cc_final: 0.8259 (mt) REVERT: 0f 149 SER cc_start: 0.8861 (m) cc_final: 0.8251 (p) REVERT: 0f 152 GLN cc_start: 0.8469 (mt0) cc_final: 0.7937 (mt0) REVERT: 0f 194 ASP cc_start: 0.7888 (m-30) cc_final: 0.7635 (m-30) REVERT: 0f 205 TYR cc_start: 0.7662 (t80) cc_final: 0.7107 (t80) REVERT: 0f 209 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8517 (mmmm) REVERT: 0f 211 ASN cc_start: 0.8802 (t0) cc_final: 0.8291 (t0) REVERT: 0f 222 MET cc_start: 0.8393 (mmm) cc_final: 0.7540 (mmm) REVERT: 0f 228 LYS cc_start: 0.8233 (mttp) cc_final: 0.7805 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8012 (tt0) cc_final: 0.7295 (tt0) REVERT: 0g 10 ARG cc_start: 0.7772 (mtp180) cc_final: 0.7470 (mtp180) REVERT: 0g 23 TRP cc_start: 0.7862 (m100) cc_final: 0.7487 (m100) REVERT: 0g 25 ILE cc_start: 0.8175 (mt) cc_final: 0.7751 (mt) REVERT: 0g 29 ASN cc_start: 0.8291 (m-40) cc_final: 0.7912 (m-40) REVERT: 0g 38 LEU cc_start: 0.8261 (mt) cc_final: 0.7951 (mt) REVERT: 0g 71 ILE cc_start: 0.7294 (OUTLIER) cc_final: 0.7036 (pt) REVERT: 0g 100 TYR cc_start: 0.7762 (t80) cc_final: 0.7132 (t80) REVERT: 0g 143 GLU cc_start: 0.7632 (tp30) cc_final: 0.6937 (tp30) REVERT: 0g 145 LYS cc_start: 0.8805 (tmtt) cc_final: 0.8590 (tmtt) REVERT: 0g 172 LYS cc_start: 0.8659 (mmmm) cc_final: 0.8340 (mmtm) REVERT: 0g 177 GLN cc_start: 0.8532 (mt0) cc_final: 0.8287 (mt0) REVERT: 0g 196 ILE cc_start: 0.8592 (mm) cc_final: 0.8381 (tp) REVERT: 0g 213 GLN cc_start: 0.8598 (tp40) cc_final: 0.8143 (tp40) REVERT: 0g 219 ASN cc_start: 0.8118 (m-40) cc_final: 0.7787 (t0) REVERT: 0g 220 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7958 (mt-10) REVERT: 0g 222 MET cc_start: 0.7795 (mmp) cc_final: 0.7311 (mmp) REVERT: 0g 249 GLN cc_start: 0.8054 (tt0) cc_final: 0.7785 (tt0) REVERT: 0g 257 PHE cc_start: 0.7674 (m-10) cc_final: 0.7261 (m-10) REVERT: 0h 10 ARG cc_start: 0.7886 (mtt180) cc_final: 0.7101 (ttt180) REVERT: 0h 14 GLU cc_start: 0.8435 (mm-30) cc_final: 0.8230 (mm-30) REVERT: 0h 22 ARG cc_start: 0.8222 (mtm-85) cc_final: 0.7912 (mtm-85) REVERT: 0h 29 ASN cc_start: 0.8339 (m110) cc_final: 0.8133 (m-40) REVERT: 0h 34 LEU cc_start: 0.7996 (mt) cc_final: 0.7740 (mt) REVERT: 0h 38 LEU cc_start: 0.8009 (mt) cc_final: 0.7683 (mt) REVERT: 0h 43 ASN cc_start: 0.7721 (m-40) cc_final: 0.7479 (m-40) REVERT: 0h 54 GLU cc_start: 0.7826 (tt0) cc_final: 0.7453 (tt0) REVERT: 0h 58 HIS cc_start: 0.7889 (m170) cc_final: 0.7528 (m170) REVERT: 0h 71 ILE cc_start: 0.7694 (OUTLIER) cc_final: 0.7435 (pt) REVERT: 0h 87 TYR cc_start: 0.6681 (m-10) cc_final: 0.6358 (m-10) REVERT: 0h 100 TYR cc_start: 0.8010 (t80) cc_final: 0.7386 (t80) REVERT: 0h 136 LEU cc_start: 0.9080 (tp) cc_final: 0.8720 (tp) REVERT: 0h 140 GLU cc_start: 0.8314 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7812 (tp30) cc_final: 0.6970 (tp30) REVERT: 0h 146 GLU cc_start: 0.8547 (mm-30) cc_final: 0.8169 (mm-30) REVERT: 0h 152 GLN cc_start: 0.8475 (tt0) cc_final: 0.8129 (tt0) REVERT: 0h 168 GLN cc_start: 0.6767 (mt0) cc_final: 0.6245 (tt0) REVERT: 0h 172 LYS cc_start: 0.8598 (mmtt) cc_final: 0.8318 (mmtt) REVERT: 0h 199 PHE cc_start: 0.8745 (t80) cc_final: 0.8452 (t80) REVERT: 0h 209 LYS cc_start: 0.8575 (mmtt) cc_final: 0.8111 (mmtt) REVERT: 0h 219 ASN cc_start: 0.8038 (m-40) cc_final: 0.7716 (t0) REVERT: 0h 249 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.7657 (mt0) REVERT: 0h 257 PHE cc_start: 0.7682 (m-10) cc_final: 0.7466 (m-80) REVERT: 0i 12 ILE cc_start: 0.7544 (tp) cc_final: 0.6937 (tp) REVERT: 0i 14 GLU cc_start: 0.8349 (mm-30) cc_final: 0.8043 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8307 (mm-40) cc_final: 0.7671 (mm-40) REVERT: 0i 34 LEU cc_start: 0.8038 (mt) cc_final: 0.7770 (mt) REVERT: 0i 38 LEU cc_start: 0.7907 (mt) cc_final: 0.7586 (mt) REVERT: 0i 43 ASN cc_start: 0.7561 (m-40) cc_final: 0.7360 (m-40) REVERT: 0i 52 PHE cc_start: 0.7922 (t80) cc_final: 0.7475 (t80) REVERT: 0i 60 PHE cc_start: 0.7881 (m-10) cc_final: 0.7531 (m-10) REVERT: 0i 100 TYR cc_start: 0.7979 (t80) cc_final: 0.7262 (t80) REVERT: 0i 117 MET cc_start: 0.6369 (mtp) cc_final: 0.4542 (mtp) REVERT: 0i 135 GLU cc_start: 0.8245 (tm-30) cc_final: 0.7846 (tm-30) REVERT: 0i 144 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8597 (tt) REVERT: 0i 145 LYS cc_start: 0.8650 (tmtt) cc_final: 0.8123 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8600 (mm-30) cc_final: 0.7577 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8826 (mt) cc_final: 0.8311 (mt) REVERT: 0i 149 SER cc_start: 0.8854 (m) cc_final: 0.8224 (p) REVERT: 0i 152 GLN cc_start: 0.8538 (mt0) cc_final: 0.7944 (mt0) REVERT: 0i 172 LYS cc_start: 0.8688 (mmtt) cc_final: 0.8354 (mmmm) REVERT: 0i 194 ASP cc_start: 0.7863 (m-30) cc_final: 0.7618 (m-30) REVERT: 0i 208 ASP cc_start: 0.7460 (m-30) cc_final: 0.6848 (m-30) REVERT: 0i 211 ASN cc_start: 0.8847 (t0) cc_final: 0.8338 (t0) REVERT: 0i 219 ASN cc_start: 0.8101 (m-40) cc_final: 0.7552 (t0) REVERT: 0i 220 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7635 (mt-10) REVERT: 0i 222 MET cc_start: 0.8219 (mmm) cc_final: 0.7678 (mmm) REVERT: 0i 249 GLN cc_start: 0.7998 (tt0) cc_final: 0.7329 (tt0) REVERT: 0i 257 PHE cc_start: 0.7458 (m-10) cc_final: 0.7253 (m-80) REVERT: 0j 14 GLU cc_start: 0.8050 (mm-30) cc_final: 0.7846 (mm-30) REVERT: 0j 22 ARG cc_start: 0.8349 (mtp180) cc_final: 0.8067 (mtm110) REVERT: 0j 25 ILE cc_start: 0.8204 (mt) cc_final: 0.7521 (mt) REVERT: 0j 29 ASN cc_start: 0.8286 (m-40) cc_final: 0.7930 (m-40) REVERT: 0j 38 LEU cc_start: 0.8193 (mt) cc_final: 0.7878 (mt) REVERT: 0j 100 TYR cc_start: 0.7912 (t80) cc_final: 0.7228 (t80) REVERT: 0j 143 GLU cc_start: 0.7586 (tp30) cc_final: 0.6860 (tp30) REVERT: 0j 172 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8393 (mmmm) REVERT: 0j 175 TYR cc_start: 0.8469 (t80) cc_final: 0.8260 (t80) REVERT: 0j 177 GLN cc_start: 0.8518 (mt0) cc_final: 0.8283 (mt0) REVERT: 0j 186 PHE cc_start: 0.9088 (t80) cc_final: 0.8791 (t80) REVERT: 0j 196 ILE cc_start: 0.8600 (mm) cc_final: 0.8392 (tp) REVERT: 0j 205 TYR cc_start: 0.7791 (t80) cc_final: 0.7511 (t80) REVERT: 0j 213 GLN cc_start: 0.8569 (tp40) cc_final: 0.8097 (tp40) REVERT: 0j 217 VAL cc_start: 0.8914 (t) cc_final: 0.8688 (p) REVERT: 0j 219 ASN cc_start: 0.8108 (m-40) cc_final: 0.7849 (t0) REVERT: 0j 220 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7978 (mt-10) REVERT: 0j 222 MET cc_start: 0.7798 (mmp) cc_final: 0.7184 (mmp) REVERT: 0j 228 LYS cc_start: 0.8253 (mttp) cc_final: 0.7879 (mtmm) REVERT: 0j 249 GLN cc_start: 0.8042 (tt0) cc_final: 0.7746 (tt0) REVERT: 0j 250 ILE cc_start: 0.7693 (OUTLIER) cc_final: 0.7370 (tp) REVERT: 0j 257 PHE cc_start: 0.7458 (m-10) cc_final: 0.7082 (m-10) REVERT: 0k 10 ARG cc_start: 0.7859 (mtt180) cc_final: 0.7091 (ttt180) REVERT: 0k 12 ILE cc_start: 0.7977 (mm) cc_final: 0.7766 (mm) REVERT: 0k 22 ARG cc_start: 0.8194 (mtm-85) cc_final: 0.7715 (mtm-85) REVERT: 0k 29 ASN cc_start: 0.8228 (m110) cc_final: 0.7984 (m-40) REVERT: 0k 38 LEU cc_start: 0.8027 (mt) cc_final: 0.7703 (mt) REVERT: 0k 43 ASN cc_start: 0.7715 (m-40) cc_final: 0.7474 (m-40) REVERT: 0k 54 GLU cc_start: 0.7772 (tt0) cc_final: 0.7417 (tt0) REVERT: 0k 58 HIS cc_start: 0.7854 (m170) cc_final: 0.7613 (m170) REVERT: 0k 71 ILE cc_start: 0.7671 (OUTLIER) cc_final: 0.7438 (pt) REVERT: 0k 87 TYR cc_start: 0.6684 (m-10) cc_final: 0.6400 (m-10) REVERT: 0k 100 TYR cc_start: 0.7984 (t80) cc_final: 0.7361 (t80) REVERT: 0k 136 LEU cc_start: 0.9039 (tp) cc_final: 0.8662 (tp) REVERT: 0k 140 GLU cc_start: 0.8325 (mm-30) cc_final: 0.8038 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7861 (tp30) cc_final: 0.6967 (tp30) REVERT: 0k 146 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8168 (mm-30) REVERT: 0k 168 GLN cc_start: 0.6686 (mt0) cc_final: 0.6455 (mt0) REVERT: 0k 173 GLN cc_start: 0.8359 (mm-40) cc_final: 0.8068 (mm110) REVERT: 0k 209 LYS cc_start: 0.8493 (mmtt) cc_final: 0.7854 (mmtt) REVERT: 0k 219 ASN cc_start: 0.8066 (m-40) cc_final: 0.7809 (t0) REVERT: 0k 257 PHE cc_start: 0.7420 (m-80) cc_final: 0.7135 (m-80) REVERT: 0l 12 ILE cc_start: 0.7579 (tp) cc_final: 0.6875 (tp) REVERT: 0l 14 GLU cc_start: 0.8260 (mm-30) cc_final: 0.7698 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8398 (mm110) cc_final: 0.7703 (mm110) REVERT: 0l 38 LEU cc_start: 0.7962 (mt) cc_final: 0.7652 (mt) REVERT: 0l 40 GLU cc_start: 0.6401 (tp30) cc_final: 0.5786 (tp30) REVERT: 0l 43 ASN cc_start: 0.7747 (m-40) cc_final: 0.7490 (m-40) REVERT: 0l 52 PHE cc_start: 0.8020 (t80) cc_final: 0.7601 (t80) REVERT: 0l 60 PHE cc_start: 0.8030 (m-10) cc_final: 0.7674 (m-10) REVERT: 0l 100 TYR cc_start: 0.7962 (t80) cc_final: 0.7235 (t80) REVERT: 0l 117 MET cc_start: 0.6370 (mtp) cc_final: 0.5148 (mtp) REVERT: 0l 144 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8608 (tt) REVERT: 0l 145 LYS cc_start: 0.8642 (tmtt) cc_final: 0.8319 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8578 (mm-30) cc_final: 0.7816 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8812 (mt) cc_final: 0.8282 (mt) REVERT: 0l 149 SER cc_start: 0.8850 (m) cc_final: 0.8232 (p) REVERT: 0l 152 GLN cc_start: 0.8536 (mt0) cc_final: 0.7946 (mt0) REVERT: 0l 160 LEU cc_start: 0.8846 (mm) cc_final: 0.8642 (mp) REVERT: 0l 172 LYS cc_start: 0.8681 (mmtt) cc_final: 0.8365 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8558 (mm110) cc_final: 0.8351 (mm110) REVERT: 0l 194 ASP cc_start: 0.7858 (m-30) cc_final: 0.7613 (m-30) REVERT: 0l 208 ASP cc_start: 0.7235 (m-30) cc_final: 0.6551 (m-30) REVERT: 0l 211 ASN cc_start: 0.8843 (t0) cc_final: 0.8327 (t0) REVERT: 0l 219 ASN cc_start: 0.8020 (m-40) cc_final: 0.7560 (t0) REVERT: 0l 220 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7681 (mt-10) REVERT: 0l 222 MET cc_start: 0.8295 (mmm) cc_final: 0.7696 (mmm) REVERT: 0l 249 GLN cc_start: 0.8070 (tt0) cc_final: 0.7354 (tt0) REVERT: 0l 257 PHE cc_start: 0.7409 (m-10) cc_final: 0.7192 (m-80) REVERT: 0A 8 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8145 (mp) REVERT: 0A 10 THR cc_start: 0.8565 (OUTLIER) cc_final: 0.8308 (p) REVERT: 0A 14 MET cc_start: 0.8839 (tmm) cc_final: 0.8571 (tmm) REVERT: 0A 77 GLU cc_start: 0.8060 (tt0) cc_final: 0.7845 (tm-30) REVERT: 0A 79 TRP cc_start: 0.9269 (t60) cc_final: 0.8483 (t60) REVERT: 0A 98 TYR cc_start: 0.7718 (p90) cc_final: 0.7429 (p90) REVERT: 0A 161 ASP cc_start: 0.4898 (t0) cc_final: 0.4605 (t0) REVERT: 0A 166 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6386 (m-30) REVERT: 0A 201 LYS cc_start: 0.7775 (tptt) cc_final: 0.7403 (tptp) REVERT: 0A 281 ILE cc_start: 0.8888 (mt) cc_final: 0.8562 (pt) REVERT: 0A 285 MET cc_start: 0.8226 (mmm) cc_final: 0.7915 (mmm) REVERT: 0A 287 GLU cc_start: 0.7814 (pt0) cc_final: 0.7468 (pt0) REVERT: 0B 11 TYR cc_start: 0.8976 (t80) cc_final: 0.8492 (t80) REVERT: 0B 12 ILE cc_start: 0.8540 (OUTLIER) cc_final: 0.8295 (tp) REVERT: 0B 38 PHE cc_start: 0.7609 (m-10) cc_final: 0.6329 (m-10) REVERT: 0B 45 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8077 (mm-30) REVERT: 0B 77 GLU cc_start: 0.8176 (tt0) cc_final: 0.7424 (tt0) REVERT: 0B 79 TRP cc_start: 0.9269 (t60) cc_final: 0.8771 (t60) REVERT: 0B 161 ASP cc_start: 0.5818 (t0) cc_final: 0.5313 (t0) REVERT: 0B 162 ASN cc_start: 0.5923 (OUTLIER) cc_final: 0.5554 (t0) REVERT: 0B 212 THR cc_start: 0.8561 (m) cc_final: 0.8273 (p) REVERT: 0B 254 ARG cc_start: 0.7315 (mtp85) cc_final: 0.6985 (mtp85) REVERT: 0B 272 GLU cc_start: 0.7642 (tp30) cc_final: 0.7370 (tp30) REVERT: 0B 280 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7720 (mtp85) REVERT: 0B 285 MET cc_start: 0.8560 (mmm) cc_final: 0.8288 (mmt) REVERT: 0C 12 ILE cc_start: 0.8773 (mt) cc_final: 0.8356 (tp) REVERT: 0C 30 LYS cc_start: 0.9238 (mmtt) cc_final: 0.9005 (mtpp) REVERT: 0C 71 LEU cc_start: 0.8391 (tp) cc_final: 0.8184 (tp) REVERT: 0C 79 TRP cc_start: 0.9334 (t60) cc_final: 0.8784 (t60) REVERT: 0C 81 MET cc_start: 0.8058 (ttt) cc_final: 0.7510 (ttt) REVERT: 0C 90 LEU cc_start: 0.9118 (mm) cc_final: 0.8898 (mm) REVERT: 0C 268 MET cc_start: 0.7620 (mtm) cc_final: 0.7349 (mtm) REVERT: 0C 292 VAL cc_start: 0.9094 (t) cc_final: 0.8763 (m) REVERT: 0D 8 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.7914 (mp) REVERT: 0D 10 THR cc_start: 0.8571 (OUTLIER) cc_final: 0.8287 (p) REVERT: 0D 12 ILE cc_start: 0.8795 (OUTLIER) cc_final: 0.8534 (tp) REVERT: 0D 14 MET cc_start: 0.8783 (tmm) cc_final: 0.8407 (tmm) REVERT: 0D 17 GLN cc_start: 0.8065 (mt0) cc_final: 0.7861 (mt0) REVERT: 0D 26 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7671 (mt-10) REVERT: 0D 28 ILE cc_start: 0.9566 (mt) cc_final: 0.9347 (pt) REVERT: 0D 75 HIS cc_start: 0.8662 (OUTLIER) cc_final: 0.8317 (t70) REVERT: 0D 98 TYR cc_start: 0.7739 (p90) cc_final: 0.7460 (p90) REVERT: 0D 118 ARG cc_start: 0.7838 (ttm-80) cc_final: 0.7359 (ttm-80) REVERT: 0D 161 ASP cc_start: 0.5814 (t0) cc_final: 0.5292 (t0) REVERT: 0D 281 ILE cc_start: 0.8891 (mt) cc_final: 0.8624 (pt) REVERT: 0D 287 GLU cc_start: 0.7852 (pt0) cc_final: 0.7458 (pt0) REVERT: 0D 292 VAL cc_start: 0.9253 (t) cc_final: 0.9019 (m) REVERT: 0E 14 MET cc_start: 0.8461 (tmm) cc_final: 0.7945 (tmm) REVERT: 0E 26 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.8127 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9384 (mttt) cc_final: 0.8901 (ttmm) REVERT: 0E 28 ILE cc_start: 0.9659 (mm) cc_final: 0.9319 (mt) REVERT: 0E 30 LYS cc_start: 0.9268 (mmtt) cc_final: 0.8992 (mtpp) REVERT: 0E 62 ARG cc_start: 0.8895 (tpt-90) cc_final: 0.8490 (ttt90) REVERT: 0E 71 LEU cc_start: 0.8365 (tp) cc_final: 0.8064 (tp) REVERT: 0E 81 MET cc_start: 0.8162 (ttt) cc_final: 0.7596 (ttt) REVERT: 0E 92 GLU cc_start: 0.8050 (mm-30) cc_final: 0.7799 (mm-30) REVERT: 0E 166 ASP cc_start: 0.6894 (OUTLIER) cc_final: 0.6376 (t0) REVERT: 0E 287 GLU cc_start: 0.8036 (pt0) cc_final: 0.7656 (pt0) REVERT: 0E 292 VAL cc_start: 0.9171 (t) cc_final: 0.8852 (m) REVERT: 0F 30 LYS cc_start: 0.9217 (mtpp) cc_final: 0.8855 (mtpp) REVERT: 0F 34 LYS cc_start: 0.9179 (mppt) cc_final: 0.8781 (mptt) REVERT: 0F 38 PHE cc_start: 0.7534 (m-10) cc_final: 0.7294 (m-80) REVERT: 0F 61 MET cc_start: 0.7931 (mmm) cc_final: 0.7655 (mmm) REVERT: 0F 63 GLU cc_start: 0.7611 (mp0) cc_final: 0.7351 (mp0) REVERT: 0F 81 MET cc_start: 0.8366 (ttt) cc_final: 0.8028 (ttt) REVERT: 0F 162 ASN cc_start: 0.6279 (OUTLIER) cc_final: 0.5999 (t0) REVERT: 0F 280 ARG cc_start: 0.7968 (ttt180) cc_final: 0.7374 (mtp85) REVERT: 0F 284 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7631 (mt-10) REVERT: 0F 285 MET cc_start: 0.8368 (mmt) cc_final: 0.8097 (mmm) REVERT: 0F 287 GLU cc_start: 0.8055 (pt0) cc_final: 0.7544 (pt0) REVERT: 0F 292 VAL cc_start: 0.9119 (t) cc_final: 0.8787 (m) REVERT: 0G 8 LEU cc_start: 0.8411 (OUTLIER) cc_final: 0.7968 (mp) REVERT: 0G 10 THR cc_start: 0.8607 (OUTLIER) cc_final: 0.8169 (p) REVERT: 0G 45 GLU cc_start: 0.8315 (mm-30) cc_final: 0.8017 (mm-30) REVERT: 0G 77 GLU cc_start: 0.8123 (tt0) cc_final: 0.7162 (tt0) REVERT: 0G 79 TRP cc_start: 0.9385 (t60) cc_final: 0.8170 (t60) REVERT: 0G 98 TYR cc_start: 0.7756 (p90) cc_final: 0.7474 (p90) REVERT: 0G 118 ARG cc_start: 0.8026 (ttm-80) cc_final: 0.7822 (ttm-80) REVERT: 0G 281 ILE cc_start: 0.8903 (mt) cc_final: 0.8545 (pt) REVERT: 0G 285 MET cc_start: 0.8275 (mmm) cc_final: 0.6501 (mmm) REVERT: 0G 287 GLU cc_start: 0.7984 (pt0) cc_final: 0.7675 (pt0) REVERT: 0H 14 MET cc_start: 0.8785 (tmm) cc_final: 0.8576 (tmm) REVERT: 0H 38 PHE cc_start: 0.7555 (m-10) cc_final: 0.7337 (m-80) REVERT: 0H 61 MET cc_start: 0.7825 (mmm) cc_final: 0.7548 (mmm) REVERT: 0H 79 TRP cc_start: 0.9344 (t60) cc_final: 0.9097 (t60) REVERT: 0H 81 MET cc_start: 0.8257 (ttt) cc_final: 0.7918 (ttt) REVERT: 0H 90 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8853 (mm) REVERT: 0H 287 GLU cc_start: 0.7930 (pt0) cc_final: 0.7399 (pt0) REVERT: 0H 292 VAL cc_start: 0.9107 (t) cc_final: 0.8796 (m) REVERT: 0I 13 GLU cc_start: 0.8021 (mp0) cc_final: 0.7739 (mm-30) REVERT: 0I 26 GLU cc_start: 0.8232 (tm-30) cc_final: 0.7643 (tm-30) REVERT: 0I 27 LYS cc_start: 0.9444 (mttt) cc_final: 0.8693 (mtmm) REVERT: 0I 28 ILE cc_start: 0.9599 (mm) cc_final: 0.9314 (mt) REVERT: 0I 30 LYS cc_start: 0.9238 (mmtt) cc_final: 0.8626 (mtpp) REVERT: 0I 34 LYS cc_start: 0.9186 (mptt) cc_final: 0.8951 (mptt) REVERT: 0I 61 MET cc_start: 0.7716 (mmm) cc_final: 0.7430 (mmp) REVERT: 0I 62 ARG cc_start: 0.8909 (tpt-90) cc_final: 0.8673 (ttt90) REVERT: 0I 79 TRP cc_start: 0.9320 (t60) cc_final: 0.8820 (t60) REVERT: 0I 90 LEU cc_start: 0.9149 (mm) cc_final: 0.8905 (mm) REVERT: 0I 166 ASP cc_start: 0.6880 (OUTLIER) cc_final: 0.6558 (t0) REVERT: 0I 200 LYS cc_start: 0.6672 (mmtm) cc_final: 0.6254 (mmtm) REVERT: 0I 279 GLN cc_start: 0.7631 (mm110) cc_final: 0.7394 (mm110) REVERT: 0I 287 GLU cc_start: 0.8016 (pt0) cc_final: 0.7679 (pt0) REVERT: 0I 292 VAL cc_start: 0.9200 (t) cc_final: 0.8862 (m) REVERT: 0J 9 ARG cc_start: 0.7958 (ttt180) cc_final: 0.7745 (tpt-90) REVERT: 0J 13 GLU cc_start: 0.7694 (mt-10) cc_final: 0.7332 (mt-10) REVERT: 0J 26 GLU cc_start: 0.8201 (mt-10) cc_final: 0.7506 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9512 (mt) cc_final: 0.9276 (mt) REVERT: 0J 38 PHE cc_start: 0.7320 (m-10) cc_final: 0.6917 (m-10) REVERT: 0J 61 MET cc_start: 0.7954 (mmm) cc_final: 0.7700 (mmp) REVERT: 0J 71 LEU cc_start: 0.8247 (tp) cc_final: 0.8033 (tp) REVERT: 0J 73 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8579 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9341 (t60) cc_final: 0.8245 (t60) REVERT: 0J 98 TYR cc_start: 0.7779 (p90) cc_final: 0.7500 (p90) REVERT: 0J 161 ASP cc_start: 0.6101 (t0) cc_final: 0.5516 (t0) REVERT: 0J 162 ASN cc_start: 0.5949 (OUTLIER) cc_final: 0.5671 (t0) REVERT: 0J 205 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8001 (mtmm) REVERT: 0J 250 TYR cc_start: 0.7804 (p90) cc_final: 0.7588 (p90) REVERT: 0J 281 ILE cc_start: 0.9018 (mt) cc_final: 0.8745 (mp) REVERT: 0J 285 MET cc_start: 0.8067 (mmm) cc_final: 0.7786 (mmm) REVERT: 0J 286 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.7549 (mp10) REVERT: 0K 13 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7131 (mt-10) REVERT: 0K 19 GLU cc_start: 0.6978 (mt-10) cc_final: 0.6385 (mp0) REVERT: 0K 26 GLU cc_start: 0.8536 (tm-30) cc_final: 0.8288 (tm-30) REVERT: 0K 30 LYS cc_start: 0.9162 (mmmm) cc_final: 0.8418 (mtpp) REVERT: 0K 38 PHE cc_start: 0.7141 (m-10) cc_final: 0.5768 (m-10) REVERT: 0K 45 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8169 (mm-30) REVERT: 0K 61 MET cc_start: 0.7895 (mmm) cc_final: 0.7629 (mmm) REVERT: 0K 77 GLU cc_start: 0.8102 (tt0) cc_final: 0.7416 (tt0) REVERT: 0K 161 ASP cc_start: 0.5175 (t0) cc_final: 0.4938 (t0) REVERT: 0K 272 GLU cc_start: 0.7645 (tp30) cc_final: 0.7367 (tp30) REVERT: 0K 285 MET cc_start: 0.8692 (mpp) cc_final: 0.8245 (mmt) REVERT: 0L 9 ARG cc_start: 0.7822 (ttm-80) cc_final: 0.7418 (ttm-80) REVERT: 0L 13 GLU cc_start: 0.7933 (mp0) cc_final: 0.7351 (mp0) REVERT: 0L 14 MET cc_start: 0.8447 (tmm) cc_final: 0.8049 (tmm) REVERT: 0L 17 GLN cc_start: 0.8019 (mt0) cc_final: 0.7730 (mt0) REVERT: 0L 26 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7919 (tm-30) REVERT: 0L 27 LYS cc_start: 0.9374 (mttt) cc_final: 0.9077 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9209 (mmtt) cc_final: 0.8822 (mtpp) REVERT: 0L 32 ARG cc_start: 0.9010 (tmm-80) cc_final: 0.8599 (ttp80) REVERT: 0L 34 LYS cc_start: 0.9131 (mptt) cc_final: 0.8831 (mptt) REVERT: 0L 62 ARG cc_start: 0.8923 (tpt-90) cc_final: 0.8659 (ttt90) REVERT: 0L 77 GLU cc_start: 0.7918 (tt0) cc_final: 0.7689 (tm-30) REVERT: 0L 79 TRP cc_start: 0.9268 (t60) cc_final: 0.8724 (t60) REVERT: 0L 81 MET cc_start: 0.7985 (ttt) cc_final: 0.7402 (ttt) REVERT: 0L 82 ILE cc_start: 0.9273 (mm) cc_final: 0.9036 (tt) REVERT: 0L 161 ASP cc_start: 0.6049 (t0) cc_final: 0.5804 (t0) REVERT: 0L 163 PHE cc_start: 0.6731 (m-80) cc_final: 0.6453 (m-80) REVERT: 0L 200 LYS cc_start: 0.7386 (OUTLIER) cc_final: 0.6559 (mmtm) REVERT: 0L 268 MET cc_start: 0.7617 (mtm) cc_final: 0.7307 (mtm) REVERT: 0L 284 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7830 (mt-10) REVERT: 0L 287 GLU cc_start: 0.8122 (pt0) cc_final: 0.7740 (pt0) REVERT: 0L 292 VAL cc_start: 0.9189 (t) cc_final: 0.8818 (m) REVERT: A 35 LEU cc_start: 0.8989 (mt) cc_final: 0.8639 (mt) REVERT: A 41 LYS cc_start: 0.8641 (mttt) cc_final: 0.8315 (mtmt) REVERT: A 48 GLU cc_start: 0.7967 (tm-30) cc_final: 0.7368 (pp20) REVERT: A 49 ILE cc_start: 0.7724 (mm) cc_final: 0.7318 (mm) REVERT: B 38 LYS cc_start: 0.8644 (ttmm) cc_final: 0.8242 (tttm) REVERT: B 41 LYS cc_start: 0.9105 (mttt) cc_final: 0.8660 (mttt) REVERT: B 61 ASN cc_start: 0.7514 (m-40) cc_final: 0.7308 (m110) REVERT: C 21 TYR cc_start: 0.8683 (t80) cc_final: 0.8173 (t80) REVERT: C 33 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8690 (mm) REVERT: C 38 LYS cc_start: 0.8711 (tptt) cc_final: 0.8198 (tptt) REVERT: C 39 MET cc_start: 0.8086 (mmm) cc_final: 0.7612 (mtm) REVERT: C 48 GLU cc_start: 0.7748 (tt0) cc_final: 0.7119 (tp30) REVERT: C 64 MET cc_start: 0.5908 (mtt) cc_final: 0.5576 (mtt) REVERT: D 41 LYS cc_start: 0.8395 (mtmm) cc_final: 0.8061 (mtmm) REVERT: D 43 ILE cc_start: 0.8675 (mt) cc_final: 0.8401 (mt) REVERT: D 46 LEU cc_start: 0.8963 (mt) cc_final: 0.8417 (mt) REVERT: D 48 GLU cc_start: 0.7708 (tm-30) cc_final: 0.7026 (pp20) REVERT: D 49 ILE cc_start: 0.7740 (mm) cc_final: 0.7410 (mm) REVERT: E 37 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6920 (pm20) REVERT: E 41 LYS cc_start: 0.9102 (mttt) cc_final: 0.8821 (mttt) REVERT: E 45 TYR cc_start: 0.7488 (t80) cc_final: 0.7084 (t80) REVERT: E 48 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7735 (pm20) REVERT: E 58 GLU cc_start: 0.8826 (tp30) cc_final: 0.8602 (tp30) REVERT: F 21 TYR cc_start: 0.8371 (t80) cc_final: 0.7895 (t80) REVERT: F 22 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7763 (mm-30) REVERT: F 33 LEU cc_start: 0.8937 (mp) cc_final: 0.8557 (mm) REVERT: F 38 LYS cc_start: 0.8734 (tptt) cc_final: 0.8409 (tptt) REVERT: F 42 ILE cc_start: 0.9193 (mt) cc_final: 0.8879 (mm) REVERT: F 45 TYR cc_start: 0.8677 (t80) cc_final: 0.7391 (t80) REVERT: F 48 GLU cc_start: 0.7747 (tt0) cc_final: 0.6632 (tp30) REVERT: F 51 LYS cc_start: 0.8525 (ttpp) cc_final: 0.8090 (ttpp) REVERT: F 61 ASN cc_start: 0.7720 (m110) cc_final: 0.7363 (m110) REVERT: G 35 LEU cc_start: 0.8979 (mt) cc_final: 0.7802 (mt) REVERT: G 39 MET cc_start: 0.7981 (mmm) cc_final: 0.7468 (mmm) REVERT: G 41 LYS cc_start: 0.8678 (ttpt) cc_final: 0.8414 (ptpt) REVERT: G 59 GLU cc_start: 0.7095 (tp30) cc_final: 0.6789 (tp30) REVERT: H 37 GLU cc_start: 0.7754 (pm20) cc_final: 0.7498 (pm20) REVERT: H 38 LYS cc_start: 0.8190 (tttm) cc_final: 0.7633 (tttm) REVERT: H 39 MET cc_start: 0.8204 (ttp) cc_final: 0.7078 (ttp) REVERT: H 41 LYS cc_start: 0.9012 (mttt) cc_final: 0.8593 (mttt) REVERT: H 45 TYR cc_start: 0.7639 (t80) cc_final: 0.7138 (t80) REVERT: H 48 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7699 (pm20) REVERT: H 54 ASN cc_start: 0.7409 (m-40) cc_final: 0.7150 (m-40) REVERT: H 61 ASN cc_start: 0.7081 (m-40) cc_final: 0.6876 (m110) REVERT: H 65 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7328 (pp20) REVERT: I 17 MET cc_start: 0.8443 (mmp) cc_final: 0.8132 (mmp) REVERT: I 22 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7692 (mt-10) REVERT: I 48 GLU cc_start: 0.7810 (tt0) cc_final: 0.6632 (tp30) REVERT: I 55 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7805 (mt-10) REVERT: I 64 MET cc_start: 0.6192 (mtt) cc_final: 0.5811 (ptp) REVERT: J 48 GLU cc_start: 0.7850 (tm-30) cc_final: 0.7416 (pp20) REVERT: K 24 TYR cc_start: 0.7954 (m-10) cc_final: 0.7684 (m-10) REVERT: K 38 LYS cc_start: 0.8313 (tttm) cc_final: 0.7980 (tttm) REVERT: K 39 MET cc_start: 0.8407 (ttp) cc_final: 0.8100 (ttp) REVERT: K 41 LYS cc_start: 0.9099 (mttt) cc_final: 0.8662 (mttt) REVERT: K 61 ASN cc_start: 0.7521 (m-40) cc_final: 0.7311 (m110) REVERT: L 21 TYR cc_start: 0.8620 (t80) cc_final: 0.8174 (t80) REVERT: L 33 LEU cc_start: 0.9060 (mp) cc_final: 0.8712 (mm) REVERT: L 48 GLU cc_start: 0.7817 (tt0) cc_final: 0.7179 (tp30) REVERT: L 64 MET cc_start: 0.5912 (mtt) cc_final: 0.5577 (mtt) REVERT: M 40 ASN cc_start: 0.8704 (m-40) cc_final: 0.8452 (m110) REVERT: M 45 TYR cc_start: 0.7785 (m-10) cc_final: 0.7423 (m-10) REVERT: M 46 LEU cc_start: 0.9039 (mt) cc_final: 0.8390 (mt) REVERT: M 48 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7282 (pp20) REVERT: M 49 ILE cc_start: 0.7688 (mm) cc_final: 0.7294 (mm) REVERT: N 21 TYR cc_start: 0.6406 (t80) cc_final: 0.6157 (t80) REVERT: N 38 LYS cc_start: 0.8428 (OUTLIER) cc_final: 0.8192 (tttm) REVERT: N 48 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7573 (pm20) REVERT: N 58 GLU cc_start: 0.8812 (tp30) cc_final: 0.8603 (tp30) REVERT: N 65 GLU cc_start: 0.7429 (tm-30) cc_final: 0.7121 (pp20) REVERT: O 22 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7792 (mm-30) REVERT: O 39 MET cc_start: 0.8170 (mtt) cc_final: 0.7932 (mtt) REVERT: O 42 ILE cc_start: 0.9141 (mt) cc_final: 0.8838 (mm) REVERT: O 45 TYR cc_start: 0.8670 (t80) cc_final: 0.7409 (t80) REVERT: O 48 GLU cc_start: 0.7633 (tt0) cc_final: 0.6453 (tp30) REVERT: O 51 LYS cc_start: 0.8609 (ttpp) cc_final: 0.8257 (ttpp) REVERT: O 61 ASN cc_start: 0.7710 (m110) cc_final: 0.7353 (m110) REVERT: P 35 LEU cc_start: 0.8985 (mt) cc_final: 0.7916 (mt) REVERT: P 38 LYS cc_start: 0.8771 (mttp) cc_final: 0.8377 (mmmm) REVERT: P 39 MET cc_start: 0.8015 (mmm) cc_final: 0.7519 (mmm) REVERT: P 59 GLU cc_start: 0.6994 (tp30) cc_final: 0.6707 (tp30) REVERT: P 60 TRP cc_start: 0.5754 (m100) cc_final: 0.5475 (m100) REVERT: Q 37 GLU cc_start: 0.7968 (mp0) cc_final: 0.7409 (mp0) REVERT: Q 38 LYS cc_start: 0.8425 (tttm) cc_final: 0.7927 (tttm) REVERT: Q 39 MET cc_start: 0.8347 (ttp) cc_final: 0.7212 (ttp) REVERT: Q 41 LYS cc_start: 0.9010 (mttt) cc_final: 0.8607 (mttt) REVERT: Q 45 TYR cc_start: 0.7699 (t80) cc_final: 0.7356 (t80) REVERT: Q 48 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7665 (pm20) REVERT: Q 54 ASN cc_start: 0.7410 (m-40) cc_final: 0.7153 (m-40) REVERT: Q 61 ASN cc_start: 0.7110 (m-40) cc_final: 0.6886 (m110) REVERT: Q 65 GLU cc_start: 0.7657 (tm-30) cc_final: 0.7428 (pp20) REVERT: R 17 MET cc_start: 0.8413 (mmp) cc_final: 0.8081 (mmp) REVERT: R 22 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7632 (mt-10) REVERT: R 37 GLU cc_start: 0.7165 (tm-30) cc_final: 0.6866 (tm-30) REVERT: R 48 GLU cc_start: 0.7776 (tt0) cc_final: 0.6566 (tp30) REVERT: R 55 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7778 (mt-10) REVERT: R 64 MET cc_start: 0.6246 (mtt) cc_final: 0.5748 (ptp) REVERT: S 38 LYS cc_start: 0.8436 (mttp) cc_final: 0.8002 (mtpt) REVERT: S 39 MET cc_start: 0.8150 (mmm) cc_final: 0.7060 (mmm) REVERT: S 41 LYS cc_start: 0.8620 (mttt) cc_final: 0.8401 (mtmt) REVERT: S 48 GLU cc_start: 0.7838 (tm-30) cc_final: 0.7256 (pp20) REVERT: T 20 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7699 (tt) REVERT: T 37 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7224 (pm20) REVERT: T 38 LYS cc_start: 0.8627 (ttmm) cc_final: 0.8323 (tttm) REVERT: T 39 MET cc_start: 0.8391 (ttp) cc_final: 0.6965 (ttp) REVERT: T 41 LYS cc_start: 0.9128 (mttt) cc_final: 0.8657 (mttt) REVERT: T 61 ASN cc_start: 0.7335 (m-40) cc_final: 0.7134 (m110) REVERT: U 16 MET cc_start: 0.8003 (mmm) cc_final: 0.7772 (mmm) REVERT: U 19 GLN cc_start: 0.7503 (tp40) cc_final: 0.7178 (tp40) REVERT: U 21 TYR cc_start: 0.8631 (t80) cc_final: 0.8174 (t80) REVERT: U 22 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7914 (mt-10) REVERT: U 37 GLU cc_start: 0.7290 (tm-30) cc_final: 0.6891 (tm-30) REVERT: U 38 LYS cc_start: 0.8558 (tptt) cc_final: 0.8186 (tptt) REVERT: U 42 ILE cc_start: 0.9050 (mt) cc_final: 0.8689 (mm) REVERT: U 48 GLU cc_start: 0.7451 (tt0) cc_final: 0.6782 (tp30) REVERT: U 64 MET cc_start: 0.5645 (mtt) cc_final: 0.5391 (mtt) REVERT: V 35 LEU cc_start: 0.9055 (mt) cc_final: 0.8771 (mp) REVERT: V 48 GLU cc_start: 0.7690 (tm-30) cc_final: 0.7126 (pp20) REVERT: W 32 SER cc_start: 0.7976 (t) cc_final: 0.7456 (p) REVERT: W 37 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: W 38 LYS cc_start: 0.8204 (tttm) cc_final: 0.7942 (tttm) REVERT: W 39 MET cc_start: 0.8582 (ttp) cc_final: 0.8235 (ttp) REVERT: W 41 LYS cc_start: 0.9089 (mttt) cc_final: 0.8783 (mttt) REVERT: W 45 TYR cc_start: 0.7536 (t80) cc_final: 0.7301 (t80) REVERT: W 58 GLU cc_start: 0.8892 (tp30) cc_final: 0.8615 (tp30) REVERT: W 64 MET cc_start: 0.5663 (mtm) cc_final: 0.5244 (tpp) REVERT: X 22 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7755 (mm-30) REVERT: X 40 ASN cc_start: 0.7737 (m-40) cc_final: 0.7284 (m-40) REVERT: X 48 GLU cc_start: 0.7749 (tt0) cc_final: 0.6588 (tp30) REVERT: X 51 LYS cc_start: 0.8655 (ttpp) cc_final: 0.8340 (ttpp) REVERT: X 60 TRP cc_start: 0.4126 (m-10) cc_final: 0.2648 (m-10) REVERT: Y 35 LEU cc_start: 0.9017 (mt) cc_final: 0.7961 (mt) REVERT: Y 36 LEU cc_start: 0.8413 (mt) cc_final: 0.8119 (mt) REVERT: Y 38 LYS cc_start: 0.8761 (mttp) cc_final: 0.8340 (mmmm) REVERT: Y 39 MET cc_start: 0.8108 (mmm) cc_final: 0.7578 (mmm) REVERT: Y 40 ASN cc_start: 0.8706 (m-40) cc_final: 0.8320 (m-40) REVERT: Y 41 LYS cc_start: 0.8242 (ptpp) cc_final: 0.7841 (ptpp) REVERT: Z 20 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7800 (tt) REVERT: Z 32 SER cc_start: 0.7914 (t) cc_final: 0.6996 (t) REVERT: Z 37 GLU cc_start: 0.7939 (mp0) cc_final: 0.7739 (mp0) REVERT: Z 38 LYS cc_start: 0.8239 (tttm) cc_final: 0.7912 (tttm) REVERT: Z 39 MET cc_start: 0.8417 (ttp) cc_final: 0.7331 (ttp) REVERT: Z 41 LYS cc_start: 0.9034 (mttt) cc_final: 0.8638 (mttt) REVERT: Z 45 TYR cc_start: 0.7631 (t80) cc_final: 0.7206 (t80) REVERT: Z 48 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7681 (pm20) REVERT: Z 54 ASN cc_start: 0.7442 (m-40) cc_final: 0.7215 (m-40) REVERT: Z 65 GLU cc_start: 0.7638 (tm-30) cc_final: 0.7303 (pp20) REVERT: a 22 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7823 (mt-10) REVERT: a 29 PHE cc_start: 0.7873 (m-10) cc_final: 0.7558 (m-10) REVERT: a 33 LEU cc_start: 0.9049 (mp) cc_final: 0.8632 (mm) REVERT: a 38 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8409 (tptt) REVERT: a 48 GLU cc_start: 0.7786 (tt0) cc_final: 0.6684 (tp30) REVERT: a 64 MET cc_start: 0.6021 (mtt) cc_final: 0.5709 (ptp) REVERT: b 35 LEU cc_start: 0.8987 (mt) cc_final: 0.8649 (mt) REVERT: b 41 LYS cc_start: 0.8643 (mttt) cc_final: 0.8323 (mtmt) REVERT: b 48 GLU cc_start: 0.7876 (tm-30) cc_final: 0.7329 (pp20) REVERT: b 49 ILE cc_start: 0.7842 (mm) cc_final: 0.7440 (mm) REVERT: b 64 MET cc_start: 0.6293 (tmm) cc_final: 0.5705 (mmm) REVERT: c 20 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7758 (tt) REVERT: c 37 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7403 (mp0) REVERT: c 38 LYS cc_start: 0.8437 (tttm) cc_final: 0.7805 (tttm) REVERT: c 41 LYS cc_start: 0.9103 (mttt) cc_final: 0.8670 (mttt) REVERT: d 33 LEU cc_start: 0.9129 (mp) cc_final: 0.8669 (mm) REVERT: d 38 LYS cc_start: 0.8643 (tptt) cc_final: 0.8211 (tptt) REVERT: d 48 GLU cc_start: 0.7835 (tt0) cc_final: 0.6890 (tm-30) REVERT: d 64 MET cc_start: 0.5775 (mtt) cc_final: 0.5480 (mtt) REVERT: e 35 LEU cc_start: 0.8916 (mt) cc_final: 0.7806 (mp) REVERT: e 39 MET cc_start: 0.8145 (mmm) cc_final: 0.6977 (mmm) REVERT: e 48 GLU cc_start: 0.7720 (tm-30) cc_final: 0.7130 (pp20) REVERT: f 37 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.7404 (pm20) REVERT: f 38 LYS cc_start: 0.8439 (ttmm) cc_final: 0.7996 (tttm) REVERT: f 39 MET cc_start: 0.8222 (ttp) cc_final: 0.7559 (ttp) REVERT: f 41 LYS cc_start: 0.9068 (mttt) cc_final: 0.8757 (mttt) REVERT: f 48 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7668 (pm20) REVERT: f 58 GLU cc_start: 0.8815 (tp30) cc_final: 0.8566 (tp30) REVERT: g 19 GLN cc_start: 0.7962 (tp40) cc_final: 0.7643 (tp40) REVERT: g 21 TYR cc_start: 0.8264 (t80) cc_final: 0.7593 (t80) REVERT: g 22 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7696 (mp0) REVERT: g 39 MET cc_start: 0.7622 (OUTLIER) cc_final: 0.7368 (ttt) REVERT: g 42 ILE cc_start: 0.9111 (mt) cc_final: 0.8859 (mm) REVERT: g 45 TYR cc_start: 0.8638 (t80) cc_final: 0.7584 (t80) REVERT: g 48 GLU cc_start: 0.7796 (tt0) cc_final: 0.6971 (tp30) REVERT: g 51 LYS cc_start: 0.8659 (ttpp) cc_final: 0.8296 (ttpp) REVERT: g 55 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7625 (mt-10) REVERT: h 35 LEU cc_start: 0.8994 (mt) cc_final: 0.7943 (mt) REVERT: h 38 LYS cc_start: 0.8834 (mttt) cc_final: 0.8516 (mtpp) REVERT: h 39 MET cc_start: 0.8073 (mmm) cc_final: 0.7535 (mmm) REVERT: h 41 LYS cc_start: 0.8405 (ptpp) cc_final: 0.8119 (ptpp) REVERT: i 37 GLU cc_start: 0.7849 (mp0) cc_final: 0.7388 (pm20) REVERT: i 38 LYS cc_start: 0.8310 (tttm) cc_final: 0.7804 (tttm) REVERT: i 39 MET cc_start: 0.8262 (ttp) cc_final: 0.7075 (ttp) REVERT: i 41 LYS cc_start: 0.9001 (mttt) cc_final: 0.8595 (mttt) REVERT: i 45 TYR cc_start: 0.7650 (t80) cc_final: 0.7248 (t80) REVERT: i 48 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7691 (pm20) REVERT: i 54 ASN cc_start: 0.7445 (m-40) cc_final: 0.7209 (m-40) REVERT: i 65 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7358 (pp20) REVERT: j 22 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7806 (mt-10) REVERT: j 29 PHE cc_start: 0.7794 (m-10) cc_final: 0.7520 (m-10) REVERT: j 33 LEU cc_start: 0.9153 (mp) cc_final: 0.8703 (mm) REVERT: j 48 GLU cc_start: 0.7798 (tt0) cc_final: 0.6672 (tp30) REVERT: j 55 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7745 (mt-10) REVERT: j 64 MET cc_start: 0.5802 (mtt) cc_final: 0.5283 (ptp) REVERT: j 65 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7865 (mp0) outliers start: 385 outliers final: 282 residues processed: 3529 average time/residue: 0.7343 time to fit residues: 4264.5566 Evaluate side-chains 3682 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 3342 time to evaluate : 6.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 71 ILE Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 160 LEU Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 71 ILE Chi-restraints excluded: chain 0b residue 74 ILE Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 124 ASN Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 71 ILE Chi-restraints excluded: chain 0d residue 111 ASP Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 174 VAL Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 71 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0e residue 276 VAL Chi-restraints excluded: chain 0f residue 71 ILE Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 71 ILE Chi-restraints excluded: chain 0g residue 74 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 144 LEU Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 71 ILE Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 124 ASN Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 249 GLN Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 144 LEU Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 152 GLN Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 194 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 225 LEU Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 71 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 119 VAL Chi-restraints excluded: chain 0k residue 124 ASN Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0k residue 276 VAL Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 133 THR Chi-restraints excluded: chain 0l residue 144 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 8 LEU Chi-restraints excluded: chain 0A residue 10 THR Chi-restraints excluded: chain 0A residue 13 GLU Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 12 ILE Chi-restraints excluded: chain 0B residue 27 LYS Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 62 ARG Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 120 ASP Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 238 ASP Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 95 LEU Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 201 LYS Chi-restraints excluded: chain 0C residue 212 THR Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 167 LEU Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 46 SER Chi-restraints excluded: chain 0E residue 73 LYS Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 166 ASP Chi-restraints excluded: chain 0E residue 212 THR Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0F residue 13 GLU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 95 LEU Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 162 ASN Chi-restraints excluded: chain 0F residue 235 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 60 TYR Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 166 ASP Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 238 ASP Chi-restraints excluded: chain 0G residue 279 GLN Chi-restraints excluded: chain 0G residue 292 VAL Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 47 TYR Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 90 LEU Chi-restraints excluded: chain 0H residue 92 GLU Chi-restraints excluded: chain 0H residue 95 LEU Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 203 ASP Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 60 TYR Chi-restraints excluded: chain 0I residue 95 LEU Chi-restraints excluded: chain 0I residue 125 LYS Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 166 ASP Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 252 GLU Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 60 TYR Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 103 ASN Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 115 ASP Chi-restraints excluded: chain 0J residue 162 ASN Chi-restraints excluded: chain 0J residue 205 LYS Chi-restraints excluded: chain 0J residue 235 THR Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0J residue 290 MET Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 235 THR Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0K residue 281 ILE Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 95 LEU Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 235 THR Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain B residue 49 ILE Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain K residue 32 SER Chi-restraints excluded: chain K residue 37 GLU Chi-restraints excluded: chain K residue 49 ILE Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 34 THR Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 44 HIS Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain R residue 43 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 24 TYR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain X residue 18 VAL Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 32 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 49 ILE Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 60 TRP Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain g residue 17 MET Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain g residue 39 MET Chi-restraints excluded: chain g residue 43 ILE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 56 LEU Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 509 optimal weight: 3.9990 chunk 820 optimal weight: 0.5980 chunk 500 optimal weight: 1.9990 chunk 389 optimal weight: 2.9990 chunk 570 optimal weight: 0.9980 chunk 860 optimal weight: 0.9990 chunk 792 optimal weight: 2.9990 chunk 685 optimal weight: 0.7980 chunk 71 optimal weight: 1.9990 chunk 529 optimal weight: 0.7980 chunk 420 optimal weight: 2.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN 0b 249 GLN 0d 153 ASN ** 0e 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 173 GLN 0h 249 GLN ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN 0l 58 HIS 0A 75 HIS 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 17 GLN 0F 75 HIS ** 0F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 75 HIS ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 17 GLN 0K 75 HIS ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 75 HIS ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 40 ASN J 40 ASN ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 ASN ** Y 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7180 moved from start: 0.5481 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.084 73080 Z= 0.253 Angle : 0.788 16.870 98748 Z= 0.395 Chirality : 0.045 0.321 10800 Planarity : 0.005 0.068 12804 Dihedral : 5.417 45.337 9528 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 20.28 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.61 % Favored : 93.37 % Rotamer: Outliers : 4.73 % Allowed : 26.86 % Favored : 68.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -0.67 (0.09), residues: 8664 helix: 1.03 (0.08), residues: 3816 sheet: -1.50 (0.12), residues: 1668 loop : -1.60 (0.11), residues: 3180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.003 TRP b 60 HIS 0.008 0.001 HIS0A 75 PHE 0.045 0.002 PHE0I 38 TYR 0.035 0.002 TYR0b 9 ARG 0.017 0.001 ARG0L 122 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17328 Ramachandran restraints generated. 8664 Oldfield, 0 Emsley, 8664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3735 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 371 poor density : 3364 time to evaluate : 6.526 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: 0a 10 ARG cc_start: 0.7922 (mtp180) cc_final: 0.7619 (mtp180) REVERT: 0a 14 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7790 (mm-30) REVERT: 0a 23 TRP cc_start: 0.7908 (m100) cc_final: 0.7655 (m100) REVERT: 0a 24 PHE cc_start: 0.8460 (t80) cc_final: 0.8148 (t80) REVERT: 0a 28 LEU cc_start: 0.7892 (tp) cc_final: 0.7637 (tt) REVERT: 0a 29 ASN cc_start: 0.8272 (m-40) cc_final: 0.7921 (m-40) REVERT: 0a 38 LEU cc_start: 0.8207 (mt) cc_final: 0.7891 (mt) REVERT: 0a 40 GLU cc_start: 0.6487 (tp30) cc_final: 0.6137 (tp30) REVERT: 0a 71 ILE cc_start: 0.7287 (OUTLIER) cc_final: 0.7035 (pt) REVERT: 0a 100 TYR cc_start: 0.7889 (t80) cc_final: 0.7253 (t80) REVERT: 0a 143 GLU cc_start: 0.7646 (tp30) cc_final: 0.6823 (tp30) REVERT: 0a 145 LYS cc_start: 0.8781 (tmtt) cc_final: 0.8561 (tmtt) REVERT: 0a 172 LYS cc_start: 0.8429 (mmmm) cc_final: 0.8084 (mmtm) REVERT: 0a 173 GLN cc_start: 0.8531 (mm-40) cc_final: 0.8168 (mp10) REVERT: 0a 177 GLN cc_start: 0.8491 (mt0) cc_final: 0.8285 (mt0) REVERT: 0a 205 TYR cc_start: 0.7801 (t80) cc_final: 0.7486 (t80) REVERT: 0a 213 GLN cc_start: 0.8576 (tp40) cc_final: 0.8115 (tp40) REVERT: 0a 217 VAL cc_start: 0.8918 (t) cc_final: 0.8683 (p) REVERT: 0a 219 ASN cc_start: 0.8034 (m-40) cc_final: 0.7755 (t0) REVERT: 0a 220 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7954 (mt-10) REVERT: 0a 222 MET cc_start: 0.7794 (mmp) cc_final: 0.7135 (mmp) REVERT: 0a 249 GLN cc_start: 0.8077 (tt0) cc_final: 0.7316 (tt0) REVERT: 0a 250 ILE cc_start: 0.7710 (OUTLIER) cc_final: 0.7387 (tp) REVERT: 0a 257 PHE cc_start: 0.7620 (m-10) cc_final: 0.7236 (m-10) REVERT: 0b 10 ARG cc_start: 0.8160 (mtt180) cc_final: 0.7808 (mtt180) REVERT: 0b 12 ILE cc_start: 0.7468 (tp) cc_final: 0.6142 (tp) REVERT: 0b 16 GLN cc_start: 0.8260 (mm-40) cc_final: 0.7492 (mm-40) REVERT: 0b 29 ASN cc_start: 0.8190 (m-40) cc_final: 0.7819 (p0) REVERT: 0b 38 LEU cc_start: 0.8010 (mt) cc_final: 0.7736 (mt) REVERT: 0b 43 ASN cc_start: 0.7681 (m-40) cc_final: 0.7470 (m-40) REVERT: 0b 71 ILE cc_start: 0.7671 (OUTLIER) cc_final: 0.7432 (pt) REVERT: 0b 87 TYR cc_start: 0.6684 (m-10) cc_final: 0.6404 (m-10) REVERT: 0b 100 TYR cc_start: 0.7995 (t80) cc_final: 0.7380 (t80) REVERT: 0b 136 LEU cc_start: 0.9046 (tp) cc_final: 0.8719 (tp) REVERT: 0b 140 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7901 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8610 (mt) cc_final: 0.8363 (mm) REVERT: 0b 143 GLU cc_start: 0.7763 (tp30) cc_final: 0.6985 (tp30) REVERT: 0b 146 GLU cc_start: 0.8554 (mm-30) cc_final: 0.8002 (mm-30) REVERT: 0b 152 GLN cc_start: 0.8569 (tt0) cc_final: 0.8037 (tm-30) REVERT: 0b 172 LYS cc_start: 0.8610 (mmtt) cc_final: 0.8394 (mmtt) REVERT: 0b 209 LYS cc_start: 0.8560 (mmtt) cc_final: 0.7919 (mmtt) REVERT: 0b 214 LYS cc_start: 0.9026 (tttp) cc_final: 0.8438 (tppt) REVERT: 0b 219 ASN cc_start: 0.8022 (m-40) cc_final: 0.7727 (t0) REVERT: 0b 220 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7936 (mt-10) REVERT: 0b 222 MET cc_start: 0.8297 (mmp) cc_final: 0.7625 (mpp) REVERT: 0b 257 PHE cc_start: 0.7422 (m-80) cc_final: 0.7117 (m-80) REVERT: 0c 12 ILE cc_start: 0.7600 (tp) cc_final: 0.7018 (tp) REVERT: 0c 14 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7954 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8345 (mm-40) cc_final: 0.7704 (mm-40) REVERT: 0c 38 LEU cc_start: 0.7855 (mt) cc_final: 0.7578 (mt) REVERT: 0c 40 GLU cc_start: 0.6348 (tp30) cc_final: 0.5771 (tp30) REVERT: 0c 43 ASN cc_start: 0.7747 (m-40) cc_final: 0.7489 (m-40) REVERT: 0c 52 PHE cc_start: 0.8045 (t80) cc_final: 0.7631 (t80) REVERT: 0c 60 PHE cc_start: 0.8006 (m-10) cc_final: 0.7649 (m-10) REVERT: 0c 71 ILE cc_start: 0.7610 (OUTLIER) cc_final: 0.7399 (pt) REVERT: 0c 100 TYR cc_start: 0.7973 (t80) cc_final: 0.7328 (t80) REVERT: 0c 145 LYS cc_start: 0.8595 (tmtt) cc_final: 0.8057 (tmtt) REVERT: 0c 146 GLU cc_start: 0.8589 (mm-30) cc_final: 0.7585 (mm-30) REVERT: 0c 148 ILE cc_start: 0.8831 (mt) cc_final: 0.8338 (mt) REVERT: 0c 149 SER cc_start: 0.8845 (m) cc_final: 0.8182 (p) REVERT: 0c 152 GLN cc_start: 0.8524 (mt0) cc_final: 0.7945 (mt0) REVERT: 0c 194 ASP cc_start: 0.7843 (m-30) cc_final: 0.7611 (m-30) REVERT: 0c 208 ASP cc_start: 0.7444 (m-30) cc_final: 0.6735 (m-30) REVERT: 0c 249 GLN cc_start: 0.7961 (tt0) cc_final: 0.7285 (tt0) REVERT: 0d 10 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7600 (mtp180) REVERT: 0d 14 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7810 (mm-30) REVERT: 0d 25 ILE cc_start: 0.8180 (mt) cc_final: 0.7747 (mt) REVERT: 0d 29 ASN cc_start: 0.8298 (m-40) cc_final: 0.7916 (m-40) REVERT: 0d 38 LEU cc_start: 0.8150 (mt) cc_final: 0.7834 (mt) REVERT: 0d 71 ILE cc_start: 0.7286 (OUTLIER) cc_final: 0.7030 (pt) REVERT: 0d 100 TYR cc_start: 0.7774 (t80) cc_final: 0.7128 (t80) REVERT: 0d 141 LEU cc_start: 0.8721 (mt) cc_final: 0.8436 (mt) REVERT: 0d 143 GLU cc_start: 0.7607 (tp30) cc_final: 0.6886 (tp30) REVERT: 0d 145 LYS cc_start: 0.8654 (tmtt) cc_final: 0.8445 (tmtt) REVERT: 0d 152 GLN cc_start: 0.8741 (tt0) cc_final: 0.8270 (tt0) REVERT: 0d 172 LYS cc_start: 0.8675 (mmtt) cc_final: 0.8386 (mmmm) REVERT: 0d 177 GLN cc_start: 0.8528 (mt0) cc_final: 0.8237 (mt0) REVERT: 0d 213 GLN cc_start: 0.8592 (tp40) cc_final: 0.8170 (tp40) REVERT: 0d 219 ASN cc_start: 0.8108 (m-40) cc_final: 0.7788 (t0) REVERT: 0d 220 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7948 (mt-10) REVERT: 0d 222 MET cc_start: 0.7750 (mmp) cc_final: 0.7215 (mmp) REVERT: 0d 228 LYS cc_start: 0.8085 (mttp) cc_final: 0.7683 (mtmm) REVERT: 0d 257 PHE cc_start: 0.7520 (m-10) cc_final: 0.7132 (m-10) REVERT: 0e 10 ARG cc_start: 0.8130 (mtt180) cc_final: 0.7750 (mtt180) REVERT: 0e 12 ILE cc_start: 0.8234 (mm) cc_final: 0.6981 (mm) REVERT: 0e 16 GLN cc_start: 0.8311 (mm110) cc_final: 0.7489 (mm110) REVERT: 0e 34 LEU cc_start: 0.8053 (mt) cc_final: 0.7742 (mt) REVERT: 0e 38 LEU cc_start: 0.8038 (mt) cc_final: 0.7733 (mt) REVERT: 0e 40 GLU cc_start: 0.6439 (tp30) cc_final: 0.5703 (tp30) REVERT: 0e 43 ASN cc_start: 0.7666 (m-40) cc_final: 0.7444 (m-40) REVERT: 0e 71 ILE cc_start: 0.7441 (OUTLIER) cc_final: 0.7195 (pt) REVERT: 0e 87 TYR cc_start: 0.6549 (m-10) cc_final: 0.6340 (m-10) REVERT: 0e 100 TYR cc_start: 0.7886 (t80) cc_final: 0.7285 (t80) REVERT: 0e 122 TYR cc_start: 0.6730 (m-10) cc_final: 0.6484 (m-10) REVERT: 0e 143 GLU cc_start: 0.7789 (tp30) cc_final: 0.7014 (tp30) REVERT: 0e 146 GLU cc_start: 0.8546 (mm-30) cc_final: 0.8015 (mm-30) REVERT: 0e 152 GLN cc_start: 0.8494 (tt0) cc_final: 0.8239 (tt0) REVERT: 0e 209 LYS cc_start: 0.8372 (mmtt) cc_final: 0.7809 (mmtt) REVERT: 0e 214 LYS cc_start: 0.9030 (tttp) cc_final: 0.8404 (tppt) REVERT: 0e 220 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8119 (mt-10) REVERT: 0e 249 GLN cc_start: 0.7743 (tt0) cc_final: 0.7307 (tt0) REVERT: 0e 257 PHE cc_start: 0.7697 (m-80) cc_final: 0.7440 (m-80) REVERT: 0f 12 ILE cc_start: 0.7663 (tp) cc_final: 0.7038 (tp) REVERT: 0f 14 GLU cc_start: 0.8357 (mm-30) cc_final: 0.7892 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8331 (mm-40) cc_final: 0.7716 (mm-40) REVERT: 0f 23 TRP cc_start: 0.7903 (m100) cc_final: 0.7405 (m100) REVERT: 0f 34 LEU cc_start: 0.8059 (mt) cc_final: 0.7784 (mt) REVERT: 0f 38 LEU cc_start: 0.7835 (mt) cc_final: 0.7509 (mt) REVERT: 0f 40 GLU cc_start: 0.6341 (tp30) cc_final: 0.5783 (tp30) REVERT: 0f 43 ASN cc_start: 0.7555 (m-40) cc_final: 0.7350 (m-40) REVERT: 0f 52 PHE cc_start: 0.7983 (t80) cc_final: 0.7574 (t80) REVERT: 0f 54 GLU cc_start: 0.7055 (tt0) cc_final: 0.6791 (tt0) REVERT: 0f 58 HIS cc_start: 0.7398 (m-70) cc_final: 0.7083 (m90) REVERT: 0f 60 PHE cc_start: 0.8033 (m-10) cc_final: 0.7677 (m-10) REVERT: 0f 100 TYR cc_start: 0.7969 (t80) cc_final: 0.7327 (t80) REVERT: 0f 144 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8556 (tt) REVERT: 0f 145 LYS cc_start: 0.8620 (tmtt) cc_final: 0.8289 (tmtt) REVERT: 0f 146 GLU cc_start: 0.8594 (mm-30) cc_final: 0.7683 (mm-30) REVERT: 0f 148 ILE cc_start: 0.8877 (mt) cc_final: 0.8412 (mt) REVERT: 0f 149 SER cc_start: 0.8846 (m) cc_final: 0.8259 (p) REVERT: 0f 152 GLN cc_start: 0.8441 (mt0) cc_final: 0.7940 (mt0) REVERT: 0f 205 TYR cc_start: 0.7452 (t80) cc_final: 0.6899 (t80) REVERT: 0f 222 MET cc_start: 0.8415 (mmm) cc_final: 0.7546 (mmm) REVERT: 0f 228 LYS cc_start: 0.8415 (mttp) cc_final: 0.8003 (mtmm) REVERT: 0f 249 GLN cc_start: 0.8024 (tt0) cc_final: 0.7343 (tt0) REVERT: 0g 10 ARG cc_start: 0.7773 (mtp180) cc_final: 0.7455 (mtp180) REVERT: 0g 23 TRP cc_start: 0.7974 (m100) cc_final: 0.7679 (m100) REVERT: 0g 24 PHE cc_start: 0.8449 (t80) cc_final: 0.8240 (t80) REVERT: 0g 25 ILE cc_start: 0.8177 (mt) cc_final: 0.7758 (mt) REVERT: 0g 29 ASN cc_start: 0.8276 (m-40) cc_final: 0.7929 (m-40) REVERT: 0g 38 LEU cc_start: 0.8263 (mt) cc_final: 0.7962 (mt) REVERT: 0g 71 ILE cc_start: 0.7280 (OUTLIER) cc_final: 0.7027 (pt) REVERT: 0g 100 TYR cc_start: 0.7774 (t80) cc_final: 0.7133 (t80) REVERT: 0g 143 GLU cc_start: 0.7594 (tp30) cc_final: 0.6898 (tp30) REVERT: 0g 145 LYS cc_start: 0.8780 (tmtt) cc_final: 0.8554 (tmtt) REVERT: 0g 172 LYS cc_start: 0.8415 (mmmm) cc_final: 0.8094 (mmtm) REVERT: 0g 173 GLN cc_start: 0.8549 (mm-40) cc_final: 0.8203 (mp10) REVERT: 0g 177 GLN cc_start: 0.8532 (mt0) cc_final: 0.8292 (mt0) REVERT: 0g 196 ILE cc_start: 0.8481 (mm) cc_final: 0.8241 (tp) REVERT: 0g 209 LYS cc_start: 0.8709 (mmtt) cc_final: 0.8233 (mmtt) REVERT: 0g 213 GLN cc_start: 0.8567 (tp40) cc_final: 0.8161 (tp40) REVERT: 0g 217 VAL cc_start: 0.8867 (t) cc_final: 0.8596 (p) REVERT: 0g 219 ASN cc_start: 0.8100 (m-40) cc_final: 0.7774 (t0) REVERT: 0g 220 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7923 (mt-10) REVERT: 0g 222 MET cc_start: 0.7802 (mmp) cc_final: 0.7311 (mmp) REVERT: 0g 228 LYS cc_start: 0.8201 (mttp) cc_final: 0.7786 (mtmm) REVERT: 0g 249 GLN cc_start: 0.7971 (tt0) cc_final: 0.7752 (tt0) REVERT: 0g 257 PHE cc_start: 0.7677 (m-10) cc_final: 0.7276 (m-10) REVERT: 0h 10 ARG cc_start: 0.7838 (mtt180) cc_final: 0.7061 (ttt180) REVERT: 0h 12 ILE cc_start: 0.7953 (mm) cc_final: 0.7740 (mm) REVERT: 0h 14 GLU cc_start: 0.8434 (mm-30) cc_final: 0.8002 (mm-30) REVERT: 0h 22 ARG cc_start: 0.8237 (mtm-85) cc_final: 0.7913 (mtm-85) REVERT: 0h 29 ASN cc_start: 0.8289 (m110) cc_final: 0.8029 (m-40) REVERT: 0h 34 LEU cc_start: 0.8016 (mt) cc_final: 0.7766 (mt) REVERT: 0h 38 LEU cc_start: 0.8026 (mt) cc_final: 0.7707 (mt) REVERT: 0h 43 ASN cc_start: 0.7736 (m-40) cc_final: 0.7489 (m-40) REVERT: 0h 54 GLU cc_start: 0.7818 (tt0) cc_final: 0.7539 (tt0) REVERT: 0h 71 ILE cc_start: 0.7661 (OUTLIER) cc_final: 0.7420 (pt) REVERT: 0h 87 TYR cc_start: 0.6651 (m-10) cc_final: 0.6364 (m-10) REVERT: 0h 100 TYR cc_start: 0.7997 (t80) cc_final: 0.7378 (t80) REVERT: 0h 136 LEU cc_start: 0.9059 (tp) cc_final: 0.8676 (tp) REVERT: 0h 140 GLU cc_start: 0.8320 (mm-30) cc_final: 0.8015 (mm-30) REVERT: 0h 143 GLU cc_start: 0.7832 (tp30) cc_final: 0.6958 (tp30) REVERT: 0h 146 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8181 (mm-30) REVERT: 0h 152 GLN cc_start: 0.8495 (OUTLIER) cc_final: 0.8162 (tt0) REVERT: 0h 168 GLN cc_start: 0.6840 (mt0) cc_final: 0.6326 (tt0) REVERT: 0h 172 LYS cc_start: 0.8636 (mmtt) cc_final: 0.8426 (mmtt) REVERT: 0h 199 PHE cc_start: 0.8814 (t80) cc_final: 0.8397 (t80) REVERT: 0h 209 LYS cc_start: 0.8575 (mmtt) cc_final: 0.8141 (mmtt) REVERT: 0h 214 LYS cc_start: 0.9019 (tttp) cc_final: 0.8341 (tppt) REVERT: 0h 219 ASN cc_start: 0.8017 (m-40) cc_final: 0.7725 (t0) REVERT: 0h 220 GLU cc_start: 0.8201 (mt-10) cc_final: 0.7918 (mt-10) REVERT: 0h 249 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.7610 (mt0) REVERT: 0h 257 PHE cc_start: 0.7664 (m-10) cc_final: 0.7438 (m-80) REVERT: 0i 12 ILE cc_start: 0.7632 (tp) cc_final: 0.6957 (tp) REVERT: 0i 14 GLU cc_start: 0.8367 (mm-30) cc_final: 0.8063 (mm-30) REVERT: 0i 16 GLN cc_start: 0.8298 (mm-40) cc_final: 0.7638 (mm-40) REVERT: 0i 29 ASN cc_start: 0.7781 (m110) cc_final: 0.7426 (p0) REVERT: 0i 34 LEU cc_start: 0.8044 (mt) cc_final: 0.7790 (mt) REVERT: 0i 38 LEU cc_start: 0.7884 (mt) cc_final: 0.7556 (mt) REVERT: 0i 52 PHE cc_start: 0.7925 (t80) cc_final: 0.7487 (t80) REVERT: 0i 60 PHE cc_start: 0.7870 (m-10) cc_final: 0.7522 (m-10) REVERT: 0i 100 TYR cc_start: 0.8007 (t80) cc_final: 0.7342 (t80) REVERT: 0i 117 MET cc_start: 0.5346 (mtp) cc_final: 0.4950 (mtp) REVERT: 0i 135 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7839 (tm-30) REVERT: 0i 144 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8545 (tt) REVERT: 0i 145 LYS cc_start: 0.8649 (tmtt) cc_final: 0.8077 (tmtt) REVERT: 0i 146 GLU cc_start: 0.8593 (mm-30) cc_final: 0.7585 (mm-30) REVERT: 0i 148 ILE cc_start: 0.8859 (mt) cc_final: 0.8365 (mt) REVERT: 0i 149 SER cc_start: 0.8845 (m) cc_final: 0.8209 (p) REVERT: 0i 152 GLN cc_start: 0.8508 (mt0) cc_final: 0.7959 (mt0) REVERT: 0i 172 LYS cc_start: 0.8698 (mmtt) cc_final: 0.8371 (mmmm) REVERT: 0i 194 ASP cc_start: 0.7872 (m-30) cc_final: 0.7631 (m-30) REVERT: 0i 208 ASP cc_start: 0.7450 (m-30) cc_final: 0.6852 (m-30) REVERT: 0i 211 ASN cc_start: 0.8874 (t0) cc_final: 0.8364 (t0) REVERT: 0i 219 ASN cc_start: 0.8087 (m-40) cc_final: 0.7528 (t0) REVERT: 0i 220 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7640 (mt-10) REVERT: 0i 222 MET cc_start: 0.8241 (mmm) cc_final: 0.7806 (mmm) REVERT: 0i 249 GLN cc_start: 0.8002 (tt0) cc_final: 0.7673 (tt0) REVERT: 0j 14 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7872 (mm-30) REVERT: 0j 22 ARG cc_start: 0.8350 (mtp180) cc_final: 0.8065 (mtm110) REVERT: 0j 25 ILE cc_start: 0.8204 (mt) cc_final: 0.7957 (mt) REVERT: 0j 38 LEU cc_start: 0.8191 (mt) cc_final: 0.7877 (mt) REVERT: 0j 100 TYR cc_start: 0.7928 (t80) cc_final: 0.7240 (t80) REVERT: 0j 143 GLU cc_start: 0.7570 (tp30) cc_final: 0.6847 (tp30) REVERT: 0j 172 LYS cc_start: 0.8649 (mmtt) cc_final: 0.8365 (mmmm) REVERT: 0j 177 GLN cc_start: 0.8512 (mt0) cc_final: 0.8279 (mt0) REVERT: 0j 186 PHE cc_start: 0.9079 (t80) cc_final: 0.8787 (t80) REVERT: 0j 213 GLN cc_start: 0.8595 (tp40) cc_final: 0.8132 (tp40) REVERT: 0j 217 VAL cc_start: 0.8919 (t) cc_final: 0.8688 (p) REVERT: 0j 219 ASN cc_start: 0.8116 (m-40) cc_final: 0.7831 (t0) REVERT: 0j 220 GLU cc_start: 0.8238 (mt-10) cc_final: 0.7932 (mt-10) REVERT: 0j 228 LYS cc_start: 0.8195 (mttp) cc_final: 0.7825 (mtmm) REVERT: 0j 249 GLN cc_start: 0.8072 (tt0) cc_final: 0.7300 (tt0) REVERT: 0j 250 ILE cc_start: 0.7593 (OUTLIER) cc_final: 0.7150 (tp) REVERT: 0j 257 PHE cc_start: 0.7463 (m-10) cc_final: 0.7097 (m-10) REVERT: 0k 10 ARG cc_start: 0.7847 (mtt180) cc_final: 0.7079 (ttt180) REVERT: 0k 22 ARG cc_start: 0.8199 (mtm-85) cc_final: 0.7681 (mtm-85) REVERT: 0k 29 ASN cc_start: 0.8223 (m110) cc_final: 0.7965 (m-40) REVERT: 0k 38 LEU cc_start: 0.8035 (mt) cc_final: 0.7715 (mt) REVERT: 0k 43 ASN cc_start: 0.7722 (m-40) cc_final: 0.7479 (m-40) REVERT: 0k 54 GLU cc_start: 0.7769 (tt0) cc_final: 0.7392 (tt0) REVERT: 0k 58 HIS cc_start: 0.7868 (m170) cc_final: 0.7599 (m170) REVERT: 0k 59 GLN cc_start: 0.7997 (mt0) cc_final: 0.7723 (mt0) REVERT: 0k 71 ILE cc_start: 0.7665 (OUTLIER) cc_final: 0.7434 (pt) REVERT: 0k 87 TYR cc_start: 0.6676 (m-10) cc_final: 0.6403 (m-10) REVERT: 0k 100 TYR cc_start: 0.8001 (t80) cc_final: 0.7379 (t80) REVERT: 0k 119 VAL cc_start: 0.6610 (OUTLIER) cc_final: 0.6402 (m) REVERT: 0k 136 LEU cc_start: 0.9040 (tp) cc_final: 0.8660 (tp) REVERT: 0k 140 GLU cc_start: 0.8320 (mm-30) cc_final: 0.8033 (mm-30) REVERT: 0k 143 GLU cc_start: 0.7834 (tp30) cc_final: 0.6951 (tp30) REVERT: 0k 146 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8133 (mm-30) REVERT: 0k 152 GLN cc_start: 0.8497 (tt0) cc_final: 0.8188 (tt0) REVERT: 0k 168 GLN cc_start: 0.6777 (mt0) cc_final: 0.6538 (mt0) REVERT: 0k 173 GLN cc_start: 0.8368 (mm-40) cc_final: 0.8039 (mm110) REVERT: 0k 209 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7810 (mmtt) REVERT: 0k 214 LYS cc_start: 0.9049 (tttp) cc_final: 0.8410 (tppt) REVERT: 0k 219 ASN cc_start: 0.8090 (m-40) cc_final: 0.7816 (t0) REVERT: 0k 222 MET cc_start: 0.8363 (mmp) cc_final: 0.7616 (mpp) REVERT: 0k 257 PHE cc_start: 0.7454 (m-80) cc_final: 0.7160 (m-80) REVERT: 0l 12 ILE cc_start: 0.7663 (tp) cc_final: 0.6973 (tp) REVERT: 0l 14 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7760 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8390 (mm110) cc_final: 0.7670 (mm110) REVERT: 0l 38 LEU cc_start: 0.7966 (mt) cc_final: 0.7688 (mt) REVERT: 0l 40 GLU cc_start: 0.6400 (tp30) cc_final: 0.5779 (tp30) REVERT: 0l 43 ASN cc_start: 0.7746 (m-40) cc_final: 0.7491 (m-40) REVERT: 0l 52 PHE cc_start: 0.8016 (t80) cc_final: 0.7611 (t80) REVERT: 0l 60 PHE cc_start: 0.8025 (m-10) cc_final: 0.7675 (m-10) REVERT: 0l 100 TYR cc_start: 0.7985 (t80) cc_final: 0.7313 (t80) REVERT: 0l 144 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8436 (tp) REVERT: 0l 145 LYS cc_start: 0.8634 (tmtt) cc_final: 0.8094 (tmtt) REVERT: 0l 146 GLU cc_start: 0.8574 (mm-30) cc_final: 0.7686 (mm-30) REVERT: 0l 148 ILE cc_start: 0.8844 (mt) cc_final: 0.8340 (mt) REVERT: 0l 149 SER cc_start: 0.8841 (m) cc_final: 0.8196 (p) REVERT: 0l 152 GLN cc_start: 0.8499 (mt0) cc_final: 0.7958 (mt0) REVERT: 0l 160 LEU cc_start: 0.8838 (mm) cc_final: 0.8637 (mp) REVERT: 0l 172 LYS cc_start: 0.8698 (mmtt) cc_final: 0.8367 (mmmm) REVERT: 0l 173 GLN cc_start: 0.8557 (mm110) cc_final: 0.8341 (mm110) REVERT: 0l 194 ASP cc_start: 0.7858 (m-30) cc_final: 0.7613 (m-30) REVERT: 0l 205 TYR cc_start: 0.7637 (t80) cc_final: 0.7020 (t80) REVERT: 0l 219 ASN cc_start: 0.8001 (m-40) cc_final: 0.7546 (t0) REVERT: 0l 220 GLU cc_start: 0.7919 (mt-10) cc_final: 0.7677 (mt-10) REVERT: 0l 222 MET cc_start: 0.8362 (mmm) cc_final: 0.7736 (mmm) REVERT: 0l 249 GLN cc_start: 0.8059 (tt0) cc_final: 0.7338 (tt0) REVERT: 0l 257 PHE cc_start: 0.7419 (m-10) cc_final: 0.7194 (m-80) REVERT: 0A 8 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8134 (mp) REVERT: 0A 10 THR cc_start: 0.8601 (OUTLIER) cc_final: 0.8303 (p) REVERT: 0A 14 MET cc_start: 0.8880 (tmm) cc_final: 0.8661 (ppp) REVERT: 0A 28 ILE cc_start: 0.9552 (mt) cc_final: 0.9297 (pt) REVERT: 0A 79 TRP cc_start: 0.9287 (t60) cc_final: 0.8205 (t60) REVERT: 0A 98 TYR cc_start: 0.7703 (p90) cc_final: 0.7399 (p90) REVERT: 0A 161 ASP cc_start: 0.4648 (t0) cc_final: 0.4373 (t0) REVERT: 0A 166 ASP cc_start: 0.6801 (OUTLIER) cc_final: 0.6387 (m-30) REVERT: 0A 281 ILE cc_start: 0.8876 (mt) cc_final: 0.8548 (pt) REVERT: 0A 285 MET cc_start: 0.8289 (mmm) cc_final: 0.7402 (mmm) REVERT: 0A 287 GLU cc_start: 0.7876 (pt0) cc_final: 0.7515 (pt0) REVERT: 0B 11 TYR cc_start: 0.8942 (t80) cc_final: 0.8529 (t80) REVERT: 0B 12 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8168 (tp) REVERT: 0B 45 GLU cc_start: 0.8347 (mm-30) cc_final: 0.8055 (mm-30) REVERT: 0B 62 ARG cc_start: 0.8777 (OUTLIER) cc_final: 0.6953 (ttp-170) REVERT: 0B 77 GLU cc_start: 0.8188 (tt0) cc_final: 0.7954 (tm-30) REVERT: 0B 79 TRP cc_start: 0.9258 (t60) cc_final: 0.8748 (t60) REVERT: 0B 161 ASP cc_start: 0.6066 (t0) cc_final: 0.5500 (t0) REVERT: 0B 162 ASN cc_start: 0.6049 (OUTLIER) cc_final: 0.5672 (t0) REVERT: 0B 212 THR cc_start: 0.8544 (m) cc_final: 0.8259 (p) REVERT: 0B 272 GLU cc_start: 0.7665 (tp30) cc_final: 0.7393 (tp30) REVERT: 0B 280 ARG cc_start: 0.8052 (ttt180) cc_final: 0.7723 (mtp85) REVERT: 0B 285 MET cc_start: 0.8567 (mmm) cc_final: 0.8268 (mmt) REVERT: 0C 14 MET cc_start: 0.8786 (tmm) cc_final: 0.8576 (ppp) REVERT: 0C 30 LYS cc_start: 0.9262 (mmtt) cc_final: 0.8982 (mtpp) REVERT: 0C 32 ARG cc_start: 0.8906 (ptm-80) cc_final: 0.8676 (ttp80) REVERT: 0C 62 ARG cc_start: 0.8774 (tpt-90) cc_final: 0.8479 (ttt90) REVERT: 0C 63 GLU cc_start: 0.7737 (mp0) cc_final: 0.7489 (mp0) REVERT: 0C 79 TRP cc_start: 0.9345 (t60) cc_final: 0.8824 (t60) REVERT: 0C 81 MET cc_start: 0.8037 (ttt) cc_final: 0.7508 (ttt) REVERT: 0C 90 LEU cc_start: 0.9113 (mm) cc_final: 0.8899 (mm) REVERT: 0C 167 LEU cc_start: 0.6572 (mt) cc_final: 0.6238 (mt) REVERT: 0C 268 MET cc_start: 0.7625 (mtm) cc_final: 0.7400 (mtm) REVERT: 0C 284 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7802 (mt-10) REVERT: 0C 292 VAL cc_start: 0.9099 (t) cc_final: 0.8761 (m) REVERT: 0D 8 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.7991 (mp) REVERT: 0D 10 THR cc_start: 0.8512 (OUTLIER) cc_final: 0.8272 (p) REVERT: 0D 12 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8453 (tp) REVERT: 0D 14 MET cc_start: 0.8750 (tmm) cc_final: 0.8458 (tmm) REVERT: 0D 26 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7675 (mt-10) REVERT: 0D 28 ILE cc_start: 0.9569 (mt) cc_final: 0.9349 (pt) REVERT: 0D 75 HIS cc_start: 0.8618 (OUTLIER) cc_final: 0.8171 (t70) REVERT: 0D 77 GLU cc_start: 0.8148 (tt0) cc_final: 0.7857 (tt0) REVERT: 0D 79 TRP cc_start: 0.9246 (t60) cc_final: 0.8874 (t60) REVERT: 0D 83 ASN cc_start: 0.8322 (m-40) cc_final: 0.8084 (m-40) REVERT: 0D 98 TYR cc_start: 0.7731 (p90) cc_final: 0.7443 (p90) REVERT: 0D 118 ARG cc_start: 0.7829 (ttm-80) cc_final: 0.7159 (ttm-80) REVERT: 0D 161 ASP cc_start: 0.5881 (t0) cc_final: 0.5343 (t0) REVERT: 0D 281 ILE cc_start: 0.8946 (mt) cc_final: 0.8240 (pt) REVERT: 0D 285 MET cc_start: 0.8674 (tpp) cc_final: 0.7505 (mpp) REVERT: 0D 292 VAL cc_start: 0.9258 (t) cc_final: 0.9014 (m) REVERT: 0E 9 ARG cc_start: 0.8150 (ttm-80) cc_final: 0.7878 (ttm170) REVERT: 0E 26 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.8140 (tm-30) REVERT: 0E 27 LYS cc_start: 0.9361 (mttt) cc_final: 0.8898 (ttmm) REVERT: 0E 28 ILE cc_start: 0.9655 (mm) cc_final: 0.9335 (mt) REVERT: 0E 63 GLU cc_start: 0.7717 (mp0) cc_final: 0.7366 (mp0) REVERT: 0E 71 LEU cc_start: 0.8434 (tp) cc_final: 0.8131 (tp) REVERT: 0E 73 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8093 (mmmm) REVERT: 0E 81 MET cc_start: 0.8162 (ttt) cc_final: 0.7614 (ttt) REVERT: 0E 92 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7764 (mm-30) REVERT: 0E 166 ASP cc_start: 0.6823 (OUTLIER) cc_final: 0.6290 (t0) REVERT: 0E 287 GLU cc_start: 0.8107 (pt0) cc_final: 0.7724 (pt0) REVERT: 0E 292 VAL cc_start: 0.9156 (t) cc_final: 0.8845 (m) REVERT: 0F 34 LYS cc_start: 0.9164 (mppt) cc_final: 0.8777 (mptt) REVERT: 0F 38 PHE cc_start: 0.7659 (m-10) cc_final: 0.7380 (m-80) REVERT: 0F 57 ARG cc_start: 0.8504 (ttt90) cc_final: 0.7295 (ttm-80) REVERT: 0F 61 MET cc_start: 0.7930 (mmm) cc_final: 0.7665 (mmm) REVERT: 0F 63 GLU cc_start: 0.7605 (mp0) cc_final: 0.7348 (mp0) REVERT: 0F 81 MET cc_start: 0.8287 (ttt) cc_final: 0.7972 (ttt) REVERT: 0F 92 GLU cc_start: 0.7423 (tm-30) cc_final: 0.7082 (pp20) REVERT: 0F 280 ARG cc_start: 0.7913 (ttt180) cc_final: 0.7440 (mtp-110) REVERT: 0F 284 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7499 (mt-10) REVERT: 0F 285 MET cc_start: 0.8390 (mmt) cc_final: 0.8137 (mmm) REVERT: 0F 287 GLU cc_start: 0.8044 (pt0) cc_final: 0.7536 (pt0) REVERT: 0F 292 VAL cc_start: 0.9085 (t) cc_final: 0.8768 (m) REVERT: 0G 8 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8009 (mp) REVERT: 0G 10 THR cc_start: 0.8600 (OUTLIER) cc_final: 0.8158 (p) REVERT: 0G 13 GLU cc_start: 0.8481 (mm-30) cc_final: 0.7838 (mm-30) REVERT: 0G 79 TRP cc_start: 0.9353 (t60) cc_final: 0.8080 (t60) REVERT: 0G 98 TYR cc_start: 0.7740 (p90) cc_final: 0.7444 (p90) REVERT: 0G 118 ARG cc_start: 0.8023 (ttm-80) cc_final: 0.7816 (ttm-80) REVERT: 0G 281 ILE cc_start: 0.8894 (mt) cc_final: 0.8632 (mt) REVERT: 0G 285 MET cc_start: 0.8233 (mmm) cc_final: 0.7362 (mmm) REVERT: 0G 287 GLU cc_start: 0.7982 (pt0) cc_final: 0.7664 (pt0) REVERT: 0H 6 MET cc_start: 0.8084 (ppp) cc_final: 0.7870 (ppp) REVERT: 0H 13 GLU cc_start: 0.8409 (mm-30) cc_final: 0.8023 (mm-30) REVERT: 0H 30 LYS cc_start: 0.9225 (mtpp) cc_final: 0.8791 (ttmm) REVERT: 0H 34 LYS cc_start: 0.9176 (mppt) cc_final: 0.8809 (mptt) REVERT: 0H 38 PHE cc_start: 0.7680 (m-10) cc_final: 0.7408 (m-80) REVERT: 0H 57 ARG cc_start: 0.8261 (mtp85) cc_final: 0.7913 (ttt90) REVERT: 0H 61 MET cc_start: 0.7875 (mmm) cc_final: 0.7597 (mmm) REVERT: 0H 79 TRP cc_start: 0.9327 (t60) cc_final: 0.9086 (t60) REVERT: 0H 81 MET cc_start: 0.8223 (ttt) cc_final: 0.7880 (ttt) REVERT: 0H 280 ARG cc_start: 0.8163 (mtp180) cc_final: 0.7949 (mtp-110) REVERT: 0H 292 VAL cc_start: 0.9150 (t) cc_final: 0.8859 (m) REVERT: 0I 9 ARG cc_start: 0.7961 (ttm170) cc_final: 0.7757 (ttm170) REVERT: 0I 26 GLU cc_start: 0.8246 (tm-30) cc_final: 0.7654 (tm-30) REVERT: 0I 28 ILE cc_start: 0.9586 (mm) cc_final: 0.9355 (mm) REVERT: 0I 30 LYS cc_start: 0.9239 (mmtt) cc_final: 0.8671 (mtpp) REVERT: 0I 62 ARG cc_start: 0.8892 (tpt-90) cc_final: 0.8582 (ttt90) REVERT: 0I 63 GLU cc_start: 0.7740 (mp0) cc_final: 0.7256 (mp0) REVERT: 0I 79 TRP cc_start: 0.9334 (t60) cc_final: 0.8731 (t60) REVERT: 0I 166 ASP cc_start: 0.6929 (OUTLIER) cc_final: 0.6632 (t0) REVERT: 0I 200 LYS cc_start: 0.6757 (OUTLIER) cc_final: 0.6159 (mmtm) REVERT: 0I 279 GLN cc_start: 0.7697 (mm110) cc_final: 0.7378 (mm110) REVERT: 0I 285 MET cc_start: 0.8503 (mmm) cc_final: 0.8172 (mmt) REVERT: 0I 287 GLU cc_start: 0.7949 (pt0) cc_final: 0.7591 (pt0) REVERT: 0I 292 VAL cc_start: 0.9200 (t) cc_final: 0.8869 (m) REVERT: 0J 13 GLU cc_start: 0.7736 (mt-10) cc_final: 0.6888 (mt-10) REVERT: 0J 26 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7562 (mt-10) REVERT: 0J 28 ILE cc_start: 0.9513 (mt) cc_final: 0.9280 (mt) REVERT: 0J 38 PHE cc_start: 0.7318 (m-10) cc_final: 0.6916 (m-10) REVERT: 0J 61 MET cc_start: 0.7929 (mmm) cc_final: 0.7666 (mmp) REVERT: 0J 71 LEU cc_start: 0.8247 (tp) cc_final: 0.8032 (tp) REVERT: 0J 73 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8607 (mmmm) REVERT: 0J 79 TRP cc_start: 0.9336 (t60) cc_final: 0.8227 (t60) REVERT: 0J 98 TYR cc_start: 0.7772 (p90) cc_final: 0.7489 (p90) REVERT: 0J 161 ASP cc_start: 0.6131 (t0) cc_final: 0.5537 (t0) REVERT: 0J 205 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.8177 (mtmm) REVERT: 0J 250 TYR cc_start: 0.7766 (p90) cc_final: 0.7554 (p90) REVERT: 0J 281 ILE cc_start: 0.9022 (mt) cc_final: 0.8737 (mp) REVERT: 0J 285 MET cc_start: 0.8061 (mmm) cc_final: 0.7791 (mmm) REVERT: 0J 286 GLN cc_start: 0.8561 (OUTLIER) cc_final: 0.7554 (mp10) REVERT: 0K 19 GLU cc_start: 0.7017 (mt-10) cc_final: 0.6478 (mp0) REVERT: 0K 26 GLU cc_start: 0.8597 (tm-30) cc_final: 0.8356 (tm-30) REVERT: 0K 30 LYS cc_start: 0.9155 (mmmm) cc_final: 0.8487 (mtpp) REVERT: 0K 38 PHE cc_start: 0.7167 (m-10) cc_final: 0.5809 (m-10) REVERT: 0K 45 GLU cc_start: 0.8358 (mm-30) cc_final: 0.8078 (mm-30) REVERT: 0K 61 MET cc_start: 0.7869 (mmm) cc_final: 0.7596 (mmm) REVERT: 0K 63 GLU cc_start: 0.7863 (mp0) cc_final: 0.7618 (mp0) REVERT: 0K 77 GLU cc_start: 0.8134 (tt0) cc_final: 0.7406 (tt0) REVERT: 0K 161 ASP cc_start: 0.5164 (t0) cc_final: 0.4909 (t0) REVERT: 0K 272 GLU cc_start: 0.7651 (tp30) cc_final: 0.7386 (tp30) REVERT: 0K 285 MET cc_start: 0.8620 (mpp) cc_final: 0.8043 (mmt) REVERT: 0L 14 MET cc_start: 0.8431 (tmm) cc_final: 0.8047 (tmm) REVERT: 0L 17 GLN cc_start: 0.8021 (mt0) cc_final: 0.7737 (mt0) REVERT: 0L 26 GLU cc_start: 0.8246 (tm-30) cc_final: 0.7943 (tm-30) REVERT: 0L 27 LYS cc_start: 0.9433 (mttt) cc_final: 0.8786 (mtmm) REVERT: 0L 30 LYS cc_start: 0.9234 (mmtt) cc_final: 0.8837 (mtpp) REVERT: 0L 32 ARG cc_start: 0.9012 (tmm-80) cc_final: 0.8602 (ttp80) REVERT: 0L 34 LYS cc_start: 0.9124 (mptt) cc_final: 0.8832 (mptt) REVERT: 0L 62 ARG cc_start: 0.8882 (tpt-90) cc_final: 0.8622 (ttt90) REVERT: 0L 77 GLU cc_start: 0.8004 (tt0) cc_final: 0.7715 (tm-30) REVERT: 0L 79 TRP cc_start: 0.9324 (t60) cc_final: 0.8733 (t60) REVERT: 0L 81 MET cc_start: 0.8039 (ttt) cc_final: 0.7473 (ttt) REVERT: 0L 82 ILE cc_start: 0.9271 (mm) cc_final: 0.9029 (tt) REVERT: 0L 161 ASP cc_start: 0.6005 (t0) cc_final: 0.5712 (t0) REVERT: 0L 163 PHE cc_start: 0.6753 (m-80) cc_final: 0.6407 (m-80) REVERT: 0L 195 GLU cc_start: 0.5276 (pp20) cc_final: 0.4835 (pp20) REVERT: 0L 200 LYS cc_start: 0.7381 (OUTLIER) cc_final: 0.6536 (mmtm) REVERT: 0L 252 GLU cc_start: 0.7230 (tp30) cc_final: 0.7007 (tp30) REVERT: 0L 268 MET cc_start: 0.7619 (mtm) cc_final: 0.7297 (mtm) REVERT: 0L 284 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7826 (mt-10) REVERT: 0L 287 GLU cc_start: 0.8122 (pt0) cc_final: 0.7737 (pt0) REVERT: 0L 292 VAL cc_start: 0.9206 (t) cc_final: 0.8848 (m) REVERT: A 35 LEU cc_start: 0.8992 (mt) cc_final: 0.8638 (mt) REVERT: A 41 LYS cc_start: 0.8621 (mttt) cc_final: 0.8308 (mtmt) REVERT: A 48 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7267 (pp20) REVERT: A 49 ILE cc_start: 0.7741 (mm) cc_final: 0.7317 (mm) REVERT: B 38 LYS cc_start: 0.8628 (ttmm) cc_final: 0.8255 (ttmm) REVERT: B 41 LYS cc_start: 0.9128 (mttt) cc_final: 0.8663 (mttt) REVERT: B 61 ASN cc_start: 0.7506 (m-40) cc_final: 0.7290 (m110) REVERT: C 21 TYR cc_start: 0.8697 (t80) cc_final: 0.8176 (t80) REVERT: C 33 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8681 (mm) REVERT: C 38 LYS cc_start: 0.8695 (tptt) cc_final: 0.8215 (tptt) REVERT: C 64 MET cc_start: 0.5899 (mtt) cc_final: 0.5599 (mtt) REVERT: D 38 LYS cc_start: 0.8893 (mttm) cc_final: 0.8452 (mtpt) REVERT: D 43 ILE cc_start: 0.8661 (mt) cc_final: 0.8388 (mt) REVERT: D 45 TYR cc_start: 0.7738 (m-10) cc_final: 0.7447 (m-10) REVERT: D 46 LEU cc_start: 0.8965 (mt) cc_final: 0.8380 (mt) REVERT: D 48 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7038 (pp20) REVERT: D 49 ILE cc_start: 0.7692 (mm) cc_final: 0.7298 (mm) REVERT: E 37 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.6908 (pm20) REVERT: E 38 LYS cc_start: 0.8257 (tttm) cc_final: 0.7876 (tttm) REVERT: E 41 LYS cc_start: 0.9115 (mttt) cc_final: 0.8816 (mttt) REVERT: E 48 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7749 (pm20) REVERT: E 58 GLU cc_start: 0.8810 (tp30) cc_final: 0.8586 (tp30) REVERT: F 21 TYR cc_start: 0.8335 (t80) cc_final: 0.7844 (t80) REVERT: F 22 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7777 (mm-30) REVERT: F 38 LYS cc_start: 0.8747 (tptt) cc_final: 0.8406 (tptt) REVERT: F 42 ILE cc_start: 0.9210 (mt) cc_final: 0.8953 (mm) REVERT: F 45 TYR cc_start: 0.8662 (t80) cc_final: 0.7386 (t80) REVERT: F 48 GLU cc_start: 0.7746 (tt0) cc_final: 0.6587 (tp30) REVERT: F 51 LYS cc_start: 0.8519 (ttpp) cc_final: 0.8083 (ttpp) REVERT: G 35 LEU cc_start: 0.8975 (mt) cc_final: 0.7800 (mt) REVERT: G 38 LYS cc_start: 0.8908 (mtpp) cc_final: 0.8604 (mmmm) REVERT: G 39 MET cc_start: 0.8043 (mmm) cc_final: 0.7519 (mmm) REVERT: G 40 ASN cc_start: 0.8615 (m-40) cc_final: 0.8375 (m-40) REVERT: G 41 LYS cc_start: 0.8666 (ttpt) cc_final: 0.8367 (ptpp) REVERT: G 48 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7130 (pp20) REVERT: G 59 GLU cc_start: 0.7070 (tp30) cc_final: 0.6786 (tp30) REVERT: H 37 GLU cc_start: 0.7812 (pm20) cc_final: 0.7549 (pm20) REVERT: H 38 LYS cc_start: 0.8179 (tttm) cc_final: 0.7664 (tttm) REVERT: H 39 MET cc_start: 0.8208 (ttp) cc_final: 0.7086 (ttp) REVERT: H 41 LYS cc_start: 0.9015 (mttt) cc_final: 0.8589 (mttt) REVERT: H 45 TYR cc_start: 0.7621 (t80) cc_final: 0.7136 (t80) REVERT: H 48 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7666 (pm20) REVERT: H 54 ASN cc_start: 0.7450 (m-40) cc_final: 0.7193 (m-40) REVERT: H 61 ASN cc_start: 0.7082 (m-40) cc_final: 0.6878 (m110) REVERT: H 65 GLU cc_start: 0.7577 (tm-30) cc_final: 0.7324 (pp20) REVERT: I 22 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7696 (mt-10) REVERT: I 48 GLU cc_start: 0.7806 (tt0) cc_final: 0.6626 (tp30) REVERT: I 55 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7825 (mt-10) REVERT: I 64 MET cc_start: 0.6229 (mtt) cc_final: 0.5836 (ptp) REVERT: J 38 LYS cc_start: 0.8459 (mttp) cc_final: 0.7957 (mtpt) REVERT: J 42 ILE cc_start: 0.8569 (mt) cc_final: 0.8342 (mt) REVERT: J 48 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7388 (pp20) REVERT: J 49 ILE cc_start: 0.7864 (mm) cc_final: 0.7591 (mm) REVERT: K 24 TYR cc_start: 0.7895 (m-10) cc_final: 0.7640 (m-10) REVERT: K 38 LYS cc_start: 0.8314 (tttm) cc_final: 0.7956 (tttm) REVERT: K 39 MET cc_start: 0.8396 (ttp) cc_final: 0.8085 (ttp) REVERT: K 41 LYS cc_start: 0.9091 (mttt) cc_final: 0.8660 (mttt) REVERT: K 61 ASN cc_start: 0.7527 (m-40) cc_final: 0.7316 (m110) REVERT: L 21 TYR cc_start: 0.8646 (t80) cc_final: 0.8206 (t80) REVERT: L 33 LEU cc_start: 0.9043 (mp) cc_final: 0.8703 (mm) REVERT: L 48 GLU cc_start: 0.7734 (tt0) cc_final: 0.7078 (tp30) REVERT: L 64 MET cc_start: 0.5918 (mtt) cc_final: 0.5615 (mtt) REVERT: M 40 ASN cc_start: 0.8682 (m-40) cc_final: 0.8437 (m110) REVERT: M 48 GLU cc_start: 0.8111 (tm-30) cc_final: 0.7449 (pp20) REVERT: M 49 ILE cc_start: 0.7728 (mm) cc_final: 0.7336 (mm) REVERT: N 21 TYR cc_start: 0.6501 (t80) cc_final: 0.6153 (t80) REVERT: N 38 LYS cc_start: 0.8409 (OUTLIER) cc_final: 0.8144 (tttm) REVERT: N 48 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7604 (pm20) REVERT: N 58 GLU cc_start: 0.8802 (tp30) cc_final: 0.8593 (tp30) REVERT: O 22 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7743 (mm-30) REVERT: O 39 MET cc_start: 0.8138 (mtt) cc_final: 0.7873 (mtt) REVERT: O 42 ILE cc_start: 0.9144 (mt) cc_final: 0.8881 (mm) REVERT: O 45 TYR cc_start: 0.8658 (t80) cc_final: 0.7585 (t80) REVERT: O 48 GLU cc_start: 0.7685 (tt0) cc_final: 0.6450 (tp30) REVERT: O 51 LYS cc_start: 0.8614 (ttpp) cc_final: 0.8258 (ttpp) REVERT: P 35 LEU cc_start: 0.8979 (mt) cc_final: 0.7942 (mt) REVERT: P 38 LYS cc_start: 0.8758 (mttp) cc_final: 0.8419 (mmmm) REVERT: P 39 MET cc_start: 0.8103 (mmm) cc_final: 0.7458 (mmm) REVERT: P 48 GLU cc_start: 0.7801 (tm-30) cc_final: 0.7108 (pp20) REVERT: P 59 GLU cc_start: 0.6956 (tp30) cc_final: 0.6708 (tp30) REVERT: Q 37 GLU cc_start: 0.7854 (mp0) cc_final: 0.7635 (mp0) REVERT: Q 38 LYS cc_start: 0.8440 (tttm) cc_final: 0.7852 (tttm) REVERT: Q 39 MET cc_start: 0.8430 (ttp) cc_final: 0.7326 (ttp) REVERT: Q 41 LYS cc_start: 0.9016 (mttt) cc_final: 0.8602 (mttt) REVERT: Q 45 TYR cc_start: 0.7687 (t80) cc_final: 0.7365 (t80) REVERT: Q 48 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7662 (pm20) REVERT: Q 54 ASN cc_start: 0.7450 (m-40) cc_final: 0.7196 (m-40) REVERT: Q 61 ASN cc_start: 0.7102 (m-40) cc_final: 0.6878 (m110) REVERT: Q 65 GLU cc_start: 0.7602 (tm-30) cc_final: 0.7381 (pp20) REVERT: R 17 MET cc_start: 0.8410 (mmp) cc_final: 0.8083 (mmp) REVERT: R 22 GLU cc_start: 0.8183 (mt-10) cc_final: 0.7667 (mt-10) REVERT: R 37 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6961 (tm-30) REVERT: R 48 GLU cc_start: 0.7779 (tt0) cc_final: 0.6561 (tp30) REVERT: R 55 GLU cc_start: 0.8199 (mt-10) cc_final: 0.7726 (mt-10) REVERT: R 64 MET cc_start: 0.6365 (mtt) cc_final: 0.5877 (ptp) REVERT: S 48 GLU cc_start: 0.7854 (tm-30) cc_final: 0.7281 (pp20) REVERT: S 49 ILE cc_start: 0.7866 (mm) cc_final: 0.7458 (mm) REVERT: T 20 LEU cc_start: 0.7959 (OUTLIER) cc_final: 0.7649 (tt) REVERT: T 37 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7209 (pm20) REVERT: T 38 LYS cc_start: 0.8621 (ttmm) cc_final: 0.8316 (tttm) REVERT: T 41 LYS cc_start: 0.9128 (mttt) cc_final: 0.8648 (mttt) REVERT: T 61 ASN cc_start: 0.7355 (m-40) cc_final: 0.7142 (m110) REVERT: U 21 TYR cc_start: 0.8625 (t80) cc_final: 0.8232 (t80) REVERT: U 22 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7780 (mt-10) REVERT: U 37 GLU cc_start: 0.7367 (tm-30) cc_final: 0.6942 (tm-30) REVERT: U 38 LYS cc_start: 0.8569 (tptt) cc_final: 0.8145 (tptt) REVERT: U 42 ILE cc_start: 0.9043 (mt) cc_final: 0.8706 (mm) REVERT: U 48 GLU cc_start: 0.7505 (tt0) cc_final: 0.6816 (tp30) REVERT: U 64 MET cc_start: 0.5657 (mtt) cc_final: 0.5412 (mtt) REVERT: V 35 LEU cc_start: 0.9053 (mt) cc_final: 0.8774 (mp) REVERT: V 38 LYS cc_start: 0.8640 (mttm) cc_final: 0.8190 (mmmm) REVERT: V 48 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7113 (pp20) REVERT: V 59 GLU cc_start: 0.6746 (tp30) cc_final: 0.6294 (tp30) REVERT: W 32 SER cc_start: 0.7845 (t) cc_final: 0.7146 (p) REVERT: W 37 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7221 (pm20) REVERT: W 38 LYS cc_start: 0.8198 (tttm) cc_final: 0.7800 (tttm) REVERT: W 39 MET cc_start: 0.8543 (ttp) cc_final: 0.8146 (ttp) REVERT: W 41 LYS cc_start: 0.9049 (mttt) cc_final: 0.8803 (mttt) REVERT: W 45 TYR cc_start: 0.7765 (t80) cc_final: 0.6992 (t80) REVERT: W 58 GLU cc_start: 0.8894 (tp30) cc_final: 0.8668 (tp30) REVERT: W 64 MET cc_start: 0.5662 (mtm) cc_final: 0.5147 (tpp) REVERT: X 22 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7772 (mm-30) REVERT: X 40 ASN cc_start: 0.7671 (m-40) cc_final: 0.7232 (m-40) REVERT: X 48 GLU cc_start: 0.7751 (tt0) cc_final: 0.6593 (tp30) REVERT: X 51 LYS cc_start: 0.8621 (ttpp) cc_final: 0.8311 (ttpp) REVERT: X 60 TRP cc_start: 0.4137 (m-10) cc_final: 0.2591 (m-10) REVERT: Y 35 LEU cc_start: 0.8990 (mt) cc_final: 0.7968 (mt) REVERT: Y 38 LYS cc_start: 0.8757 (mttp) cc_final: 0.8380 (mmmm) REVERT: Y 39 MET cc_start: 0.8296 (mmm) cc_final: 0.7308 (mmm) REVERT: Y 41 LYS cc_start: 0.8254 (ptpp) cc_final: 0.7844 (ptpp) REVERT: Z 32 SER cc_start: 0.7968 (t) cc_final: 0.6778 (t) REVERT: Z 37 GLU cc_start: 0.7928 (mp0) cc_final: 0.7628 (mp0) REVERT: Z 38 LYS cc_start: 0.8379 (tttm) cc_final: 0.7933 (tttm) REVERT: Z 39 MET cc_start: 0.8469 (ttp) cc_final: 0.7299 (ttp) REVERT: Z 41 LYS cc_start: 0.9038 (mttt) cc_final: 0.8637 (mttt) REVERT: Z 45 TYR cc_start: 0.7630 (t80) cc_final: 0.7237 (t80) REVERT: Z 48 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7724 (pm20) REVERT: Z 54 ASN cc_start: 0.7445 (m-40) cc_final: 0.7218 (m-40) REVERT: Z 65 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7284 (pp20) REVERT: a 22 GLU cc_start: 0.8201 (mt-10) cc_final: 0.7818 (mt-10) REVERT: a 29 PHE cc_start: 0.7906 (m-10) cc_final: 0.7571 (m-10) REVERT: a 38 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8191 (tptt) REVERT: a 48 GLU cc_start: 0.7755 (tt0) cc_final: 0.6663 (tp30) REVERT: a 64 MET cc_start: 0.6046 (mtt) cc_final: 0.5697 (ptp) REVERT: b 35 LEU cc_start: 0.9005 (mt) cc_final: 0.8668 (mt) REVERT: b 41 LYS cc_start: 0.8641 (mttt) cc_final: 0.8322 (mtmt) REVERT: b 48 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7332 (pp20) REVERT: b 49 ILE cc_start: 0.7763 (mm) cc_final: 0.7372 (mm) REVERT: b 64 MET cc_start: 0.6143 (tmm) cc_final: 0.5759 (mmm) REVERT: c 20 LEU cc_start: 0.8009 (OUTLIER) cc_final: 0.7784 (tt) REVERT: c 24 TYR cc_start: 0.7898 (m-10) cc_final: 0.7558 (m-10) REVERT: c 37 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7566 (mp0) REVERT: c 38 LYS cc_start: 0.8422 (tttm) cc_final: 0.7783 (tttm) REVERT: c 41 LYS cc_start: 0.9100 (mttt) cc_final: 0.8666 (mttt) REVERT: d 33 LEU cc_start: 0.9120 (mp) cc_final: 0.8882 (mm) REVERT: d 38 LYS cc_start: 0.8631 (tptt) cc_final: 0.8201 (tptt) REVERT: d 48 GLU cc_start: 0.7842 (tt0) cc_final: 0.6780 (tm-30) REVERT: d 64 MET cc_start: 0.5793 (mtt) cc_final: 0.5402 (mtt) REVERT: e 35 LEU cc_start: 0.8922 (mt) cc_final: 0.8028 (mp) REVERT: e 39 MET cc_start: 0.8137 (mmm) cc_final: 0.7391 (mmm) REVERT: e 48 GLU cc_start: 0.7703 (tm-30) cc_final: 0.7136 (pp20) REVERT: f 37 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7306 (pm20) REVERT: f 38 LYS cc_start: 0.8423 (ttmm) cc_final: 0.8053 (tttm) REVERT: f 41 LYS cc_start: 0.9089 (mttt) cc_final: 0.8784 (mttt) REVERT: f 48 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7783 (pm20) REVERT: f 58 GLU cc_start: 0.8860 (tp30) cc_final: 0.8608 (tp30) REVERT: f 64 MET cc_start: 0.5068 (tpp) cc_final: 0.4767 (tpp) REVERT: g 19 GLN cc_start: 0.7941 (tp40) cc_final: 0.7591 (tp40) REVERT: g 21 TYR cc_start: 0.8238 (t80) cc_final: 0.7560 (t80) REVERT: g 22 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7693 (mp0) REVERT: g 42 ILE cc_start: 0.9110 (mt) cc_final: 0.8857 (mm) REVERT: g 45 TYR cc_start: 0.8591 (t80) cc_final: 0.7566 (t80) REVERT: g 48 GLU cc_start: 0.7825 (tt0) cc_final: 0.7004 (tp30) REVERT: g 51 LYS cc_start: 0.8660 (ttpp) cc_final: 0.8270 (ttpp) REVERT: g 55 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7595 (mt-10) REVERT: h 35 LEU cc_start: 0.8977 (mt) cc_final: 0.7874 (mt) REVERT: h 38 LYS cc_start: 0.8798 (mttt) cc_final: 0.8350 (mtpp) REVERT: h 39 MET cc_start: 0.8056 (mmm) cc_final: 0.7514 (mmm) REVERT: h 41 LYS cc_start: 0.8431 (ptpp) cc_final: 0.8204 (ptpp) REVERT: i 37 GLU cc_start: 0.7768 (mp0) cc_final: 0.7291 (pm20) REVERT: i 38 LYS cc_start: 0.8392 (tttm) cc_final: 0.7860 (tttm) REVERT: i 39 MET cc_start: 0.8261 (ttp) cc_final: 0.7091 (ttp) REVERT: i 41 LYS cc_start: 0.9007 (mttt) cc_final: 0.8594 (mttt) REVERT: i 45 TYR cc_start: 0.7645 (t80) cc_final: 0.7279 (t80) REVERT: i 48 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7738 (pm20) REVERT: i 54 ASN cc_start: 0.7451 (m-40) cc_final: 0.7212 (m-40) REVERT: i 65 GLU cc_start: 0.7565 (tm-30) cc_final: 0.7354 (pp20) REVERT: j 22 GLU cc_start: 0.8222 (mt-10) cc_final: 0.7804 (mt-10) REVERT: j 29 PHE cc_start: 0.7809 (m-10) cc_final: 0.7560 (m-10) REVERT: j 33 LEU cc_start: 0.9119 (mp) cc_final: 0.8721 (mm) REVERT: j 48 GLU cc_start: 0.7813 (tt0) cc_final: 0.6807 (tp30) REVERT: j 64 MET cc_start: 0.5849 (mtt) cc_final: 0.5495 (ptp) outliers start: 371 outliers final: 277 residues processed: 3506 average time/residue: 0.7172 time to fit residues: 4139.5188 Evaluate side-chains 3657 residues out of total 8076 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 3325 time to evaluate : 6.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 22 ARG Chi-restraints excluded: chain 0a residue 71 ILE Chi-restraints excluded: chain 0a residue 133 THR Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 160 LEU Chi-restraints excluded: chain 0a residue 192 ASP Chi-restraints excluded: chain 0a residue 248 GLU Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 71 ILE Chi-restraints excluded: chain 0b residue 74 ILE Chi-restraints excluded: chain 0b residue 111 ASP Chi-restraints excluded: chain 0b residue 124 ASN Chi-restraints excluded: chain 0b residue 174 VAL Chi-restraints excluded: chain 0b residue 192 ASP Chi-restraints excluded: chain 0b residue 276 VAL Chi-restraints excluded: chain 0c residue 71 ILE Chi-restraints excluded: chain 0c residue 124 ASN Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 192 ASP Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 71 ILE Chi-restraints excluded: chain 0d residue 174 VAL Chi-restraints excluded: chain 0d residue 192 ASP Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 250 ILE Chi-restraints excluded: chain 0e residue 71 ILE Chi-restraints excluded: chain 0e residue 74 ILE Chi-restraints excluded: chain 0e residue 111 ASP Chi-restraints excluded: chain 0e residue 124 ASN Chi-restraints excluded: chain 0e residue 276 VAL Chi-restraints excluded: chain 0f residue 124 ASN Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 171 LEU Chi-restraints excluded: chain 0f residue 192 ASP Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 71 ILE Chi-restraints excluded: chain 0g residue 74 ILE Chi-restraints excluded: chain 0g residue 133 THR Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 174 VAL Chi-restraints excluded: chain 0g residue 192 ASP Chi-restraints excluded: chain 0g residue 194 ASP Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 207 VAL Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 71 ILE Chi-restraints excluded: chain 0h residue 74 ILE Chi-restraints excluded: chain 0h residue 111 ASP Chi-restraints excluded: chain 0h residue 124 ASN Chi-restraints excluded: chain 0h residue 152 GLN Chi-restraints excluded: chain 0h residue 192 ASP Chi-restraints excluded: chain 0h residue 249 GLN Chi-restraints excluded: chain 0h residue 276 VAL Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 124 ASN Chi-restraints excluded: chain 0i residue 144 LEU Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 192 ASP Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 152 GLN Chi-restraints excluded: chain 0j residue 174 VAL Chi-restraints excluded: chain 0j residue 192 ASP Chi-restraints excluded: chain 0j residue 194 ASP Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 208 ASP Chi-restraints excluded: chain 0j residue 248 GLU Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 71 ILE Chi-restraints excluded: chain 0k residue 111 ASP Chi-restraints excluded: chain 0k residue 119 VAL Chi-restraints excluded: chain 0k residue 124 ASN Chi-restraints excluded: chain 0k residue 192 ASP Chi-restraints excluded: chain 0l residue 124 ASN Chi-restraints excluded: chain 0l residue 133 THR Chi-restraints excluded: chain 0l residue 144 LEU Chi-restraints excluded: chain 0l residue 192 ASP Chi-restraints excluded: chain 0l residue 250 ILE Chi-restraints excluded: chain 0A residue 8 LEU Chi-restraints excluded: chain 0A residue 10 THR Chi-restraints excluded: chain 0A residue 13 GLU Chi-restraints excluded: chain 0A residue 44 ASP Chi-restraints excluded: chain 0A residue 47 TYR Chi-restraints excluded: chain 0A residue 51 PHE Chi-restraints excluded: chain 0A residue 95 LEU Chi-restraints excluded: chain 0A residue 137 ASP Chi-restraints excluded: chain 0A residue 166 ASP Chi-restraints excluded: chain 0A residue 235 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0B residue 12 ILE Chi-restraints excluded: chain 0B residue 46 SER Chi-restraints excluded: chain 0B residue 47 TYR Chi-restraints excluded: chain 0B residue 51 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 62 ARG Chi-restraints excluded: chain 0B residue 73 LYS Chi-restraints excluded: chain 0B residue 76 LEU Chi-restraints excluded: chain 0B residue 92 GLU Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 134 SER Chi-restraints excluded: chain 0B residue 137 ASP Chi-restraints excluded: chain 0B residue 162 ASN Chi-restraints excluded: chain 0B residue 203 ASP Chi-restraints excluded: chain 0B residue 238 ASP Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 250 TYR Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 44 ASP Chi-restraints excluded: chain 0C residue 46 SER Chi-restraints excluded: chain 0C residue 51 PHE Chi-restraints excluded: chain 0C residue 76 LEU Chi-restraints excluded: chain 0C residue 95 LEU Chi-restraints excluded: chain 0C residue 137 ASP Chi-restraints excluded: chain 0C residue 158 ILE Chi-restraints excluded: chain 0C residue 201 LYS Chi-restraints excluded: chain 0C residue 212 THR Chi-restraints excluded: chain 0C residue 235 THR Chi-restraints excluded: chain 0C residue 260 THR Chi-restraints excluded: chain 0C residue 261 GLN Chi-restraints excluded: chain 0D residue 8 LEU Chi-restraints excluded: chain 0D residue 10 THR Chi-restraints excluded: chain 0D residue 12 ILE Chi-restraints excluded: chain 0D residue 44 ASP Chi-restraints excluded: chain 0D residue 46 SER Chi-restraints excluded: chain 0D residue 47 TYR Chi-restraints excluded: chain 0D residue 51 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 92 GLU Chi-restraints excluded: chain 0D residue 95 LEU Chi-restraints excluded: chain 0D residue 125 LYS Chi-restraints excluded: chain 0D residue 137 ASP Chi-restraints excluded: chain 0D residue 162 ASN Chi-restraints excluded: chain 0D residue 235 THR Chi-restraints excluded: chain 0D residue 279 GLN Chi-restraints excluded: chain 0E residue 26 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 44 ASP Chi-restraints excluded: chain 0E residue 46 SER Chi-restraints excluded: chain 0E residue 73 LYS Chi-restraints excluded: chain 0E residue 95 LEU Chi-restraints excluded: chain 0E residue 137 ASP Chi-restraints excluded: chain 0E residue 158 ILE Chi-restraints excluded: chain 0E residue 166 ASP Chi-restraints excluded: chain 0E residue 235 THR Chi-restraints excluded: chain 0E residue 260 THR Chi-restraints excluded: chain 0E residue 261 GLN Chi-restraints excluded: chain 0E residue 279 GLN Chi-restraints excluded: chain 0F residue 26 GLU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 44 ASP Chi-restraints excluded: chain 0F residue 46 SER Chi-restraints excluded: chain 0F residue 51 PHE Chi-restraints excluded: chain 0F residue 73 LYS Chi-restraints excluded: chain 0F residue 95 LEU Chi-restraints excluded: chain 0F residue 96 ILE Chi-restraints excluded: chain 0F residue 137 ASP Chi-restraints excluded: chain 0F residue 158 ILE Chi-restraints excluded: chain 0F residue 212 THR Chi-restraints excluded: chain 0F residue 235 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 250 TYR Chi-restraints excluded: chain 0G residue 8 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 46 SER Chi-restraints excluded: chain 0G residue 47 TYR Chi-restraints excluded: chain 0G residue 51 PHE Chi-restraints excluded: chain 0G residue 92 GLU Chi-restraints excluded: chain 0G residue 95 LEU Chi-restraints excluded: chain 0G residue 125 LYS Chi-restraints excluded: chain 0G residue 137 ASP Chi-restraints excluded: chain 0G residue 166 ASP Chi-restraints excluded: chain 0G residue 235 THR Chi-restraints excluded: chain 0G residue 238 ASP Chi-restraints excluded: chain 0G residue 279 GLN Chi-restraints excluded: chain 0G residue 292 VAL Chi-restraints excluded: chain 0H residue 26 GLU Chi-restraints excluded: chain 0H residue 44 ASP Chi-restraints excluded: chain 0H residue 46 SER Chi-restraints excluded: chain 0H residue 51 PHE Chi-restraints excluded: chain 0H residue 73 LYS Chi-restraints excluded: chain 0H residue 76 LEU Chi-restraints excluded: chain 0H residue 92 GLU Chi-restraints excluded: chain 0H residue 95 LEU Chi-restraints excluded: chain 0H residue 96 ILE Chi-restraints excluded: chain 0H residue 137 ASP Chi-restraints excluded: chain 0H residue 158 ILE Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 235 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 250 TYR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 46 SER Chi-restraints excluded: chain 0I residue 60 TYR Chi-restraints excluded: chain 0I residue 95 LEU Chi-restraints excluded: chain 0I residue 137 ASP Chi-restraints excluded: chain 0I residue 158 ILE Chi-restraints excluded: chain 0I residue 166 ASP Chi-restraints excluded: chain 0I residue 200 LYS Chi-restraints excluded: chain 0I residue 235 THR Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 261 GLN Chi-restraints excluded: chain 0J residue 46 SER Chi-restraints excluded: chain 0J residue 47 TYR Chi-restraints excluded: chain 0J residue 51 PHE Chi-restraints excluded: chain 0J residue 60 TYR Chi-restraints excluded: chain 0J residue 73 LYS Chi-restraints excluded: chain 0J residue 95 LEU Chi-restraints excluded: chain 0J residue 103 ASN Chi-restraints excluded: chain 0J residue 108 VAL Chi-restraints excluded: chain 0J residue 115 ASP Chi-restraints excluded: chain 0J residue 137 ASP Chi-restraints excluded: chain 0J residue 200 LYS Chi-restraints excluded: chain 0J residue 205 LYS Chi-restraints excluded: chain 0J residue 238 ASP Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0J residue 286 GLN Chi-restraints excluded: chain 0J residue 290 MET Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 46 SER Chi-restraints excluded: chain 0K residue 47 TYR Chi-restraints excluded: chain 0K residue 51 PHE Chi-restraints excluded: chain 0K residue 60 TYR Chi-restraints excluded: chain 0K residue 92 GLU Chi-restraints excluded: chain 0K residue 95 LEU Chi-restraints excluded: chain 0K residue 115 ASP Chi-restraints excluded: chain 0K residue 137 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 235 THR Chi-restraints excluded: chain 0K residue 239 LYS Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 250 TYR Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 44 ASP Chi-restraints excluded: chain 0L residue 46 SER Chi-restraints excluded: chain 0L residue 75 HIS Chi-restraints excluded: chain 0L residue 76 LEU Chi-restraints excluded: chain 0L residue 95 LEU Chi-restraints excluded: chain 0L residue 137 ASP Chi-restraints excluded: chain 0L residue 158 ILE Chi-restraints excluded: chain 0L residue 200 LYS Chi-restraints excluded: chain 0L residue 235 THR Chi-restraints excluded: chain 0L residue 260 THR Chi-restraints excluded: chain 0L residue 261 GLN Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain B residue 49 ILE Chi-restraints excluded: chain C residue 24 TYR Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain D residue 27 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 48 GLU Chi-restraints excluded: chain F residue 39 MET Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain I residue 18 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 42 ILE Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain K residue 37 GLU Chi-restraints excluded: chain K residue 42 ILE Chi-restraints excluded: chain K residue 49 ILE Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 34 THR Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 38 LYS Chi-restraints excluded: chain N residue 48 GLU Chi-restraints excluded: chain N residue 49 ILE Chi-restraints excluded: chain N residue 63 VAL Chi-restraints excluded: chain O residue 18 VAL Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain Q residue 48 GLU Chi-restraints excluded: chain R residue 18 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain R residue 43 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 37 GLU Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Z residue 48 GLU Chi-restraints excluded: chain a residue 18 VAL Chi-restraints excluded: chain a residue 24 TYR Chi-restraints excluded: chain a residue 32 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 35 LEU Chi-restraints excluded: chain a residue 38 LYS Chi-restraints excluded: chain a residue 42 ILE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 32 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 49 ILE Chi-restraints excluded: chain d residue 24 TYR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain e residue 27 THR Chi-restraints excluded: chain e residue 44 HIS Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 60 TRP Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain f residue 48 GLU Chi-restraints excluded: chain g residue 17 MET Chi-restraints excluded: chain g residue 22 GLU Chi-restraints excluded: chain g residue 39 MET Chi-restraints excluded: chain g residue 43 ILE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 56 LEU Chi-restraints excluded: chain i residue 48 GLU Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 42 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 544 optimal weight: 3.9990 chunk 730 optimal weight: 1.9990 chunk 209 optimal weight: 4.9990 chunk 632 optimal weight: 0.0050 chunk 101 optimal weight: 0.6980 chunk 190 optimal weight: 9.9990 chunk 686 optimal weight: 1.9990 chunk 287 optimal weight: 3.9990 chunk 704 optimal weight: 3.9990 chunk 86 optimal weight: 5.9990 chunk 126 optimal weight: 4.9990 overall best weight: 1.7400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 152 GLN 0d 153 ASN ** 0e 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 211 ASN 0g 58 HIS 0g 77 ASN ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 152 GLN 0h 211 ASN 0h 249 GLN ** 0i 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 58 HIS ** 0j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 75 HIS 0B 75 HIS ** 0B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 279 GLN 0D 75 HIS ** 0D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 17 GLN 0F 75 HIS 0H 75 HIS ** 0I 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 75 HIS ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 286 GLN ** 0L 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 47 ASN F 47 ASN ** U 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 ASN ** a 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.138822 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3991 r_free = 0.3991 target = 0.114889 restraints weight = 169942.989| |-----------------------------------------------------------------------------| r_work (start): 0.3970 rms_B_bonded: 3.40 r_work: 0.3857 rms_B_bonded: 4.10 restraints_weight: 0.5000 r_work (final): 0.3857 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7414 moved from start: 0.5615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 73080 Z= 0.372 Angle : 0.835 16.714 98748 Z= 0.424 Chirality : 0.047 0.429 10800 Planarity : 0.005 0.062 12804 Dihedral : 5.579 45.281 9528 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 22.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.31 % Favored : 92.69 % Rotamer: Outliers : 4.84 % Allowed : 27.13 % Favored : 68.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.22 % 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: -0.82 (0.09), residues: 8664 helix: 0.93 (0.08), residues: 3804 sheet: -1.60 (0.12), residues: 1668 loop : -1.68 (0.11), residues: 3192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.107 0.003 TRP b 60 HIS 0.033 0.002 HIS0L 75 PHE 0.043 0.002 PHE0L 74 TYR 0.047 0.002 TYR0G 60 ARG 0.016 0.001 ARG0L 122 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 51679.10 seconds wall clock time: 889 minutes 50.39 seconds (53390.39 seconds total)