Starting phenix.real_space_refine on Sun Mar 17 03:02:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/03_2024/7lfh_23302.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.002 sd= 0.031 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 636 5.16 5 C 49188 2.51 5 N 13068 2.21 5 O 13992 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 523": "OE1" <-> "OE2" Residue "A TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 585": "OE1" <-> "OE2" Residue "A GLU 591": "OE1" <-> "OE2" Residue "A GLU 627": "OE1" <-> "OE2" Residue "A GLU 634": "OE1" <-> "OE2" Residue "A GLU 637": "OE1" <-> "OE2" Residue "A GLU 742": "OE1" <-> "OE2" Residue "A GLU 988": "OE1" <-> "OE2" Residue "A GLU 1004": "OE1" <-> "OE2" Residue "B TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 523": "OE1" <-> "OE2" Residue "B TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 585": "OE1" <-> "OE2" Residue "B GLU 591": "OE1" <-> "OE2" Residue "B GLU 627": "OE1" <-> "OE2" Residue "B GLU 634": "OE1" <-> "OE2" Residue "B GLU 637": "OE1" <-> "OE2" Residue "B GLU 742": "OE1" <-> "OE2" Residue "B GLU 988": "OE1" <-> "OE2" Residue "B GLU 1004": "OE1" <-> "OE2" Residue "C TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 523": "OE1" <-> "OE2" Residue "C TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 585": "OE1" <-> "OE2" Residue "C GLU 591": "OE1" <-> "OE2" Residue "C GLU 627": "OE1" <-> "OE2" Residue "C GLU 634": "OE1" <-> "OE2" Residue "C GLU 637": "OE1" <-> "OE2" Residue "C GLU 742": "OE1" <-> "OE2" Residue "C GLU 988": "OE1" <-> "OE2" Residue "C GLU 1004": "OE1" <-> "OE2" Residue "D TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 523": "OE1" <-> "OE2" Residue "D TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 585": "OE1" <-> "OE2" Residue "D GLU 591": "OE1" <-> "OE2" Residue "D GLU 627": "OE1" <-> "OE2" Residue "D GLU 634": "OE1" <-> "OE2" Residue "D GLU 637": "OE1" <-> "OE2" Residue "D GLU 742": "OE1" <-> "OE2" Residue "D GLU 988": "OE1" <-> "OE2" Residue "D GLU 1004": "OE1" <-> "OE2" Residue "E TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 523": "OE1" <-> "OE2" Residue "E TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 585": "OE1" <-> "OE2" Residue "E GLU 591": "OE1" <-> "OE2" Residue "E GLU 627": "OE1" <-> "OE2" Residue "E GLU 634": "OE1" <-> "OE2" Residue "E GLU 637": "OE1" <-> "OE2" Residue "E GLU 742": "OE1" <-> "OE2" Residue "E GLU 988": "OE1" <-> "OE2" Residue "E GLU 1004": "OE1" <-> "OE2" Residue "F TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 523": "OE1" <-> "OE2" Residue "F TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 585": "OE1" <-> "OE2" Residue "F GLU 591": "OE1" <-> "OE2" Residue "F GLU 627": "OE1" <-> "OE2" Residue "F GLU 634": "OE1" <-> "OE2" Residue "F GLU 637": "OE1" <-> "OE2" Residue "F GLU 742": "OE1" <-> "OE2" Residue "F GLU 988": "OE1" <-> "OE2" Residue "F GLU 1004": "OE1" <-> "OE2" Residue "G TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 523": "OE1" <-> "OE2" Residue "G TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 585": "OE1" <-> "OE2" Residue "G GLU 591": "OE1" <-> "OE2" Residue "G GLU 627": "OE1" <-> "OE2" Residue "G GLU 634": "OE1" <-> "OE2" Residue "G GLU 637": "OE1" <-> "OE2" Residue "G GLU 742": "OE1" <-> "OE2" Residue "G GLU 988": "OE1" <-> "OE2" Residue "G GLU 1004": "OE1" <-> "OE2" Residue "H TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 523": "OE1" <-> "OE2" Residue "H TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 585": "OE1" <-> "OE2" Residue "H GLU 591": "OE1" <-> "OE2" Residue "H GLU 627": "OE1" <-> "OE2" Residue "H GLU 634": "OE1" <-> "OE2" Residue "H GLU 637": "OE1" <-> "OE2" Residue "H GLU 742": "OE1" <-> "OE2" Residue "H GLU 988": "OE1" <-> "OE2" Residue "H GLU 1004": "OE1" <-> "OE2" Residue "I TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 523": "OE1" <-> "OE2" Residue "I TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 585": "OE1" <-> "OE2" Residue "I GLU 591": "OE1" <-> "OE2" Residue "I GLU 627": "OE1" <-> "OE2" Residue "I GLU 634": "OE1" <-> "OE2" Residue "I GLU 637": "OE1" <-> "OE2" Residue "I GLU 742": "OE1" <-> "OE2" Residue "I GLU 988": "OE1" <-> "OE2" Residue "I GLU 1004": "OE1" <-> "OE2" Residue "J TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 523": "OE1" <-> "OE2" Residue "J TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 585": "OE1" <-> "OE2" Residue "J GLU 591": "OE1" <-> "OE2" Residue "J GLU 627": "OE1" <-> "OE2" Residue "J GLU 634": "OE1" <-> "OE2" Residue "J GLU 637": "OE1" <-> "OE2" Residue "J GLU 742": "OE1" <-> "OE2" Residue "J GLU 988": "OE1" <-> "OE2" Residue "J GLU 1004": "OE1" <-> "OE2" Residue "K TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 523": "OE1" <-> "OE2" Residue "K TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 585": "OE1" <-> "OE2" Residue "K GLU 591": "OE1" <-> "OE2" Residue "K GLU 627": "OE1" <-> "OE2" Residue "K GLU 634": "OE1" <-> "OE2" Residue "K GLU 637": "OE1" <-> "OE2" Residue "K GLU 742": "OE1" <-> "OE2" Residue "K GLU 988": "OE1" <-> "OE2" Residue "K GLU 1004": "OE1" <-> "OE2" Residue "L TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 523": "OE1" <-> "OE2" Residue "L TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 585": "OE1" <-> "OE2" Residue "L GLU 591": "OE1" <-> "OE2" Residue "L GLU 627": "OE1" <-> "OE2" Residue "L GLU 634": "OE1" <-> "OE2" Residue "L GLU 637": "OE1" <-> "OE2" Residue "L GLU 742": "OE1" <-> "OE2" Residue "L GLU 988": "OE1" <-> "OE2" Residue "L GLU 1004": "OE1" <-> "OE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 76884 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "B" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "C" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "D" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "E" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "F" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "G" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "H" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "I" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "J" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "K" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Chain: "L" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Time building chain proxies: 30.55, per 1000 atoms: 0.40 Number of scatterers: 76884 At special positions: 0 Unit cell: (218.625, 218.625, 160.875, 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 636 16.00 O 13992 8.00 N 13068 7.00 C 49188 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: 24.93 Conformation dependent library (CDL) restraints added in 10.3 seconds 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18360 Finding SS restraints... Secondary structure from input PDB file: 432 helices and 60 sheets defined 49.1% alpha, 6.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.36 Creating SS restraints... Processing helix chain 'A' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR A 136 " --> pdb=" O TYR A 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER A 146 " --> pdb=" O SER A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 242 Processing helix chain 'A' and resid 257 through 261 Processing helix chain 'A' and resid 279 through 286 Processing helix chain 'A' and resid 299 through 303 Processing helix chain 'A' and resid 329 through 336 Processing helix chain 'A' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN A 355 " --> pdb=" O LEU A 351 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 382 Processing helix chain 'A' and resid 389 through 397 Processing helix chain 'A' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS A 419 " --> pdb=" O CYS A 415 " (cutoff:3.500A) Processing helix chain 'A' and resid 434 through 447 Processing helix chain 'A' and resid 458 through 470 removed outlier: 3.610A pdb=" N GLN A 463 " --> pdb=" O SER A 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU A 468 " --> pdb=" O GLY A 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA A 470 " --> pdb=" O CYS A 466 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 475 Processing helix chain 'A' and resid 483 through 489 Processing helix chain 'A' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER A 496 " --> pdb=" O LYS A 492 " (cutoff:3.500A) Processing helix chain 'A' and resid 519 through 532 Processing helix chain 'A' and resid 556 through 562 Processing helix chain 'A' and resid 571 through 582 Processing helix chain 'A' and resid 583 through 594 Processing helix chain 'A' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU A 604 " --> pdb=" O GLN A 600 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU A 628 " --> pdb=" O SER A 624 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS A 647 " --> pdb=" O SER A 643 " (cutoff:3.500A) Processing helix chain 'A' and resid 657 through 669 Processing helix chain 'A' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU A 734 " --> pdb=" O LEU A 730 " (cutoff:3.500A) Processing helix chain 'A' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG A 756 " --> pdb=" O ASP A 752 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 763 Processing helix chain 'A' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP A 786 " --> pdb=" O GLN A 782 " (cutoff:3.500A) Processing helix chain 'A' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU A 822 " --> pdb=" O GLY A 818 " (cutoff:3.500A) Processing helix chain 'A' and resid 837 through 839 No H-bonds generated for 'chain 'A' and resid 837 through 839' Processing helix chain 'A' and resid 840 through 851 Processing helix chain 'A' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET A 876 " --> pdb=" O LEU A 872 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS A 897 " --> pdb=" O LEU A 893 " (cutoff:3.500A) Processing helix chain 'A' and resid 922 through 934 Processing helix chain 'A' and resid 953 through 965 Processing helix chain 'A' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL A 983 " --> pdb=" O GLY A 979 " (cutoff:3.500A) Processing helix chain 'A' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS A1012 " --> pdb=" O ASN A1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN A1019 " --> pdb=" O LEU A1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU A1020 " --> pdb=" O GLU A1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU A1021 " --> pdb=" O ALA A1017 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR B 136 " --> pdb=" O TYR B 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER B 146 " --> pdb=" O SER B 142 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 242 Processing helix chain 'B' and resid 257 through 261 Processing helix chain 'B' and resid 279 through 286 Processing helix chain 'B' and resid 299 through 303 Processing helix chain 'B' and resid 329 through 336 Processing helix chain 'B' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN B 355 " --> pdb=" O LEU B 351 " (cutoff:3.500A) Processing helix chain 'B' and resid 370 through 382 Processing helix chain 'B' and resid 389 through 397 Processing helix chain 'B' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS B 419 " --> pdb=" O CYS B 415 " (cutoff:3.500A) Processing helix chain 'B' and resid 434 through 447 Processing helix chain 'B' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN B 463 " --> pdb=" O SER B 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU B 468 " --> pdb=" O GLY B 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA B 470 " --> pdb=" O CYS B 466 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 475 Processing helix chain 'B' and resid 483 through 489 Processing helix chain 'B' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER B 496 " --> pdb=" O LYS B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 532 Processing helix chain 'B' and resid 556 through 562 Processing helix chain 'B' and resid 571 through 582 Processing helix chain 'B' and resid 583 through 594 Processing helix chain 'B' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU B 604 " --> pdb=" O GLN B 600 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU B 628 " --> pdb=" O SER B 624 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS B 647 " --> pdb=" O SER B 643 " (cutoff:3.500A) Processing helix chain 'B' and resid 657 through 669 Processing helix chain 'B' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU B 734 " --> pdb=" O LEU B 730 " (cutoff:3.500A) Processing helix chain 'B' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG B 756 " --> pdb=" O ASP B 752 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 763 Processing helix chain 'B' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP B 786 " --> pdb=" O GLN B 782 " (cutoff:3.500A) Processing helix chain 'B' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU B 822 " --> pdb=" O GLY B 818 " (cutoff:3.500A) Processing helix chain 'B' and resid 837 through 839 No H-bonds generated for 'chain 'B' and resid 837 through 839' Processing helix chain 'B' and resid 840 through 851 Processing helix chain 'B' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET B 876 " --> pdb=" O LEU B 872 " (cutoff:3.500A) Processing helix chain 'B' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS B 897 " --> pdb=" O LEU B 893 " (cutoff:3.500A) Processing helix chain 'B' and resid 922 through 934 Processing helix chain 'B' and resid 953 through 965 Processing helix chain 'B' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL B 983 " --> pdb=" O GLY B 979 " (cutoff:3.500A) Processing helix chain 'B' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS B1012 " --> pdb=" O ASN B1008 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN B1019 " --> pdb=" O LEU B1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU B1020 " --> pdb=" O GLU B1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU B1021 " --> pdb=" O ALA B1017 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR C 136 " --> pdb=" O TYR C 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER C 146 " --> pdb=" O SER C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 242 Processing helix chain 'C' and resid 257 through 261 Processing helix chain 'C' and resid 279 through 286 Processing helix chain 'C' and resid 299 through 303 Processing helix chain 'C' and resid 329 through 336 Processing helix chain 'C' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 370 through 382 Processing helix chain 'C' and resid 389 through 397 Processing helix chain 'C' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS C 419 " --> pdb=" O CYS C 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 434 through 447 Processing helix chain 'C' and resid 458 through 470 removed outlier: 3.612A pdb=" N GLN C 463 " --> pdb=" O SER C 459 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU C 468 " --> pdb=" O GLY C 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA C 470 " --> pdb=" O CYS C 466 " (cutoff:3.500A) Processing helix chain 'C' and resid 470 through 475 Processing helix chain 'C' and resid 483 through 489 Processing helix chain 'C' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER C 496 " --> pdb=" O LYS C 492 " (cutoff:3.500A) Processing helix chain 'C' and resid 519 through 532 Processing helix chain 'C' and resid 556 through 562 Processing helix chain 'C' and resid 571 through 582 Processing helix chain 'C' and resid 583 through 594 Processing helix chain 'C' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU C 604 " --> pdb=" O GLN C 600 " (cutoff:3.500A) Processing helix chain 'C' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU C 628 " --> pdb=" O SER C 624 " (cutoff:3.500A) Processing helix chain 'C' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS C 647 " --> pdb=" O SER C 643 " (cutoff:3.500A) Processing helix chain 'C' and resid 657 through 669 Processing helix chain 'C' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU C 734 " --> pdb=" O LEU C 730 " (cutoff:3.500A) Processing helix chain 'C' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG C 756 " --> pdb=" O ASP C 752 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 763 Processing helix chain 'C' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP C 786 " --> pdb=" O GLN C 782 " (cutoff:3.500A) Processing helix chain 'C' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU C 822 " --> pdb=" O GLY C 818 " (cutoff:3.500A) Processing helix chain 'C' and resid 837 through 839 No H-bonds generated for 'chain 'C' and resid 837 through 839' Processing helix chain 'C' and resid 840 through 851 Processing helix chain 'C' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET C 876 " --> pdb=" O LEU C 872 " (cutoff:3.500A) Processing helix chain 'C' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS C 897 " --> pdb=" O LEU C 893 " (cutoff:3.500A) Processing helix chain 'C' and resid 922 through 934 Processing helix chain 'C' and resid 953 through 965 Processing helix chain 'C' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL C 983 " --> pdb=" O GLY C 979 " (cutoff:3.500A) Processing helix chain 'C' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS C1012 " --> pdb=" O ASN C1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN C1019 " --> pdb=" O LEU C1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU C1020 " --> pdb=" O GLU C1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU C1021 " --> pdb=" O ALA C1017 " (cutoff:3.500A) Processing helix chain 'D' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR D 136 " --> pdb=" O TYR D 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER D 146 " --> pdb=" O SER D 142 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 242 Processing helix chain 'D' and resid 257 through 261 Processing helix chain 'D' and resid 279 through 286 Processing helix chain 'D' and resid 299 through 303 Processing helix chain 'D' and resid 329 through 336 Processing helix chain 'D' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN D 355 " --> pdb=" O LEU D 351 " (cutoff:3.500A) Processing helix chain 'D' and resid 370 through 382 Processing helix chain 'D' and resid 389 through 397 Processing helix chain 'D' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS D 419 " --> pdb=" O CYS D 415 " (cutoff:3.500A) Processing helix chain 'D' and resid 434 through 447 Processing helix chain 'D' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN D 463 " --> pdb=" O SER D 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU D 468 " --> pdb=" O GLY D 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA D 470 " --> pdb=" O CYS D 466 " (cutoff:3.500A) Processing helix chain 'D' and resid 470 through 475 Processing helix chain 'D' and resid 483 through 489 Processing helix chain 'D' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER D 496 " --> pdb=" O LYS D 492 " (cutoff:3.500A) Processing helix chain 'D' and resid 519 through 532 Processing helix chain 'D' and resid 556 through 562 Processing helix chain 'D' and resid 571 through 582 Processing helix chain 'D' and resid 583 through 594 Processing helix chain 'D' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU D 604 " --> pdb=" O GLN D 600 " (cutoff:3.500A) Processing helix chain 'D' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU D 628 " --> pdb=" O SER D 624 " (cutoff:3.500A) Processing helix chain 'D' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS D 647 " --> pdb=" O SER D 643 " (cutoff:3.500A) Processing helix chain 'D' and resid 657 through 669 Processing helix chain 'D' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU D 734 " --> pdb=" O LEU D 730 " (cutoff:3.500A) Processing helix chain 'D' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG D 756 " --> pdb=" O ASP D 752 " (cutoff:3.500A) Processing helix chain 'D' and resid 758 through 763 Processing helix chain 'D' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP D 786 " --> pdb=" O GLN D 782 " (cutoff:3.500A) Processing helix chain 'D' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU D 822 " --> pdb=" O GLY D 818 " (cutoff:3.500A) Processing helix chain 'D' and resid 837 through 839 No H-bonds generated for 'chain 'D' and resid 837 through 839' Processing helix chain 'D' and resid 840 through 851 Processing helix chain 'D' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET D 876 " --> pdb=" O LEU D 872 " (cutoff:3.500A) Processing helix chain 'D' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS D 897 " --> pdb=" O LEU D 893 " (cutoff:3.500A) Processing helix chain 'D' and resid 922 through 934 Processing helix chain 'D' and resid 953 through 965 Processing helix chain 'D' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL D 983 " --> pdb=" O GLY D 979 " (cutoff:3.500A) Processing helix chain 'D' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS D1012 " --> pdb=" O ASN D1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN D1019 " --> pdb=" O LEU D1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU D1020 " --> pdb=" O GLU D1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU D1021 " --> pdb=" O ALA D1017 " (cutoff:3.500A) Processing helix chain 'E' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER E 146 " --> pdb=" O SER E 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 242 Processing helix chain 'E' and resid 257 through 261 Processing helix chain 'E' and resid 279 through 286 Processing helix chain 'E' and resid 299 through 303 Processing helix chain 'E' and resid 329 through 336 Processing helix chain 'E' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN E 355 " --> pdb=" O LEU E 351 " (cutoff:3.500A) Processing helix chain 'E' and resid 370 through 382 Processing helix chain 'E' and resid 389 through 397 Processing helix chain 'E' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS E 419 " --> pdb=" O CYS E 415 " (cutoff:3.500A) Processing helix chain 'E' and resid 434 through 447 Processing helix chain 'E' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN E 463 " --> pdb=" O SER E 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU E 468 " --> pdb=" O GLY E 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA E 470 " --> pdb=" O CYS E 466 " (cutoff:3.500A) Processing helix chain 'E' and resid 470 through 475 Processing helix chain 'E' and resid 483 through 489 Processing helix chain 'E' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER E 496 " --> pdb=" O LYS E 492 " (cutoff:3.500A) Processing helix chain 'E' and resid 519 through 532 Processing helix chain 'E' and resid 556 through 562 Processing helix chain 'E' and resid 571 through 582 Processing helix chain 'E' and resid 583 through 594 Processing helix chain 'E' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU E 604 " --> pdb=" O GLN E 600 " (cutoff:3.500A) Processing helix chain 'E' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU E 628 " --> pdb=" O SER E 624 " (cutoff:3.500A) Processing helix chain 'E' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS E 647 " --> pdb=" O SER E 643 " (cutoff:3.500A) Processing helix chain 'E' and resid 657 through 669 Processing helix chain 'E' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU E 734 " --> pdb=" O LEU E 730 " (cutoff:3.500A) Processing helix chain 'E' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG E 756 " --> pdb=" O ASP E 752 " (cutoff:3.500A) Processing helix chain 'E' and resid 758 through 763 Processing helix chain 'E' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP E 786 " --> pdb=" O GLN E 782 " (cutoff:3.500A) Processing helix chain 'E' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU E 822 " --> pdb=" O GLY E 818 " (cutoff:3.500A) Processing helix chain 'E' and resid 837 through 839 No H-bonds generated for 'chain 'E' and resid 837 through 839' Processing helix chain 'E' and resid 840 through 851 Processing helix chain 'E' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET E 876 " --> pdb=" O LEU E 872 " (cutoff:3.500A) Processing helix chain 'E' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS E 897 " --> pdb=" O LEU E 893 " (cutoff:3.500A) Processing helix chain 'E' and resid 922 through 934 Processing helix chain 'E' and resid 953 through 965 Processing helix chain 'E' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL E 983 " --> pdb=" O GLY E 979 " (cutoff:3.500A) Processing helix chain 'E' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS E1012 " --> pdb=" O ASN E1008 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN E1019 " --> pdb=" O LEU E1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU E1020 " --> pdb=" O GLU E1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU E1021 " --> pdb=" O ALA E1017 " (cutoff:3.500A) Processing helix chain 'F' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR F 136 " --> pdb=" O TYR F 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER F 146 " --> pdb=" O SER F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 228 through 242 Processing helix chain 'F' and resid 257 through 261 Processing helix chain 'F' and resid 279 through 286 Processing helix chain 'F' and resid 299 through 303 Processing helix chain 'F' and resid 329 through 336 Processing helix chain 'F' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN F 355 " --> pdb=" O LEU F 351 " (cutoff:3.500A) Processing helix chain 'F' and resid 370 through 382 Processing helix chain 'F' and resid 389 through 397 Processing helix chain 'F' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS F 419 " --> pdb=" O CYS F 415 " (cutoff:3.500A) Processing helix chain 'F' and resid 434 through 447 Processing helix chain 'F' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN F 463 " --> pdb=" O SER F 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU F 468 " --> pdb=" O GLY F 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA F 470 " --> pdb=" O CYS F 466 " (cutoff:3.500A) Processing helix chain 'F' and resid 470 through 475 Processing helix chain 'F' and resid 483 through 489 Processing helix chain 'F' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER F 496 " --> pdb=" O LYS F 492 " (cutoff:3.500A) Processing helix chain 'F' and resid 519 through 532 Processing helix chain 'F' and resid 556 through 562 Processing helix chain 'F' and resid 571 through 582 Processing helix chain 'F' and resid 583 through 594 Processing helix chain 'F' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU F 604 " --> pdb=" O GLN F 600 " (cutoff:3.500A) Processing helix chain 'F' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU F 628 " --> pdb=" O SER F 624 " (cutoff:3.500A) Processing helix chain 'F' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS F 647 " --> pdb=" O SER F 643 " (cutoff:3.500A) Processing helix chain 'F' and resid 657 through 669 Processing helix chain 'F' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU F 734 " --> pdb=" O LEU F 730 " (cutoff:3.500A) Processing helix chain 'F' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG F 756 " --> pdb=" O ASP F 752 " (cutoff:3.500A) Processing helix chain 'F' and resid 758 through 763 Processing helix chain 'F' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP F 786 " --> pdb=" O GLN F 782 " (cutoff:3.500A) Processing helix chain 'F' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU F 822 " --> pdb=" O GLY F 818 " (cutoff:3.500A) Processing helix chain 'F' and resid 837 through 839 No H-bonds generated for 'chain 'F' and resid 837 through 839' Processing helix chain 'F' and resid 840 through 851 Processing helix chain 'F' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET F 876 " --> pdb=" O LEU F 872 " (cutoff:3.500A) Processing helix chain 'F' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS F 897 " --> pdb=" O LEU F 893 " (cutoff:3.500A) Processing helix chain 'F' and resid 922 through 934 Processing helix chain 'F' and resid 953 through 965 Processing helix chain 'F' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL F 983 " --> pdb=" O GLY F 979 " (cutoff:3.500A) Processing helix chain 'F' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS F1012 " --> pdb=" O ASN F1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN F1019 " --> pdb=" O LEU F1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU F1020 " --> pdb=" O GLU F1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU F1021 " --> pdb=" O ALA F1017 " (cutoff:3.500A) Processing helix chain 'G' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR G 136 " --> pdb=" O TYR G 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER G 146 " --> pdb=" O SER G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 242 Processing helix chain 'G' and resid 257 through 261 Processing helix chain 'G' and resid 279 through 286 Processing helix chain 'G' and resid 299 through 303 Processing helix chain 'G' and resid 329 through 336 Processing helix chain 'G' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN G 355 " --> pdb=" O LEU G 351 " (cutoff:3.500A) Processing helix chain 'G' and resid 370 through 382 Processing helix chain 'G' and resid 389 through 397 Processing helix chain 'G' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS G 419 " --> pdb=" O CYS G 415 " (cutoff:3.500A) Processing helix chain 'G' and resid 434 through 447 Processing helix chain 'G' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN G 463 " --> pdb=" O SER G 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU G 468 " --> pdb=" O GLY G 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA G 470 " --> pdb=" O CYS G 466 " (cutoff:3.500A) Processing helix chain 'G' and resid 470 through 475 Processing helix chain 'G' and resid 483 through 489 Processing helix chain 'G' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER G 496 " --> pdb=" O LYS G 492 " (cutoff:3.500A) Processing helix chain 'G' and resid 519 through 532 Processing helix chain 'G' and resid 556 through 562 Processing helix chain 'G' and resid 571 through 582 Processing helix chain 'G' and resid 583 through 594 Processing helix chain 'G' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU G 604 " --> pdb=" O GLN G 600 " (cutoff:3.500A) Processing helix chain 'G' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU G 628 " --> pdb=" O SER G 624 " (cutoff:3.500A) Processing helix chain 'G' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS G 647 " --> pdb=" O SER G 643 " (cutoff:3.500A) Processing helix chain 'G' and resid 657 through 669 Processing helix chain 'G' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU G 734 " --> pdb=" O LEU G 730 " (cutoff:3.500A) Processing helix chain 'G' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG G 756 " --> pdb=" O ASP G 752 " (cutoff:3.500A) Processing helix chain 'G' and resid 758 through 763 Processing helix chain 'G' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP G 786 " --> pdb=" O GLN G 782 " (cutoff:3.500A) Processing helix chain 'G' and resid 810 through 822 removed outlier: 4.249A pdb=" N LEU G 822 " --> pdb=" O GLY G 818 " (cutoff:3.500A) Processing helix chain 'G' and resid 837 through 839 No H-bonds generated for 'chain 'G' and resid 837 through 839' Processing helix chain 'G' and resid 840 through 851 Processing helix chain 'G' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET G 876 " --> pdb=" O LEU G 872 " (cutoff:3.500A) Processing helix chain 'G' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS G 897 " --> pdb=" O LEU G 893 " (cutoff:3.500A) Processing helix chain 'G' and resid 922 through 934 Processing helix chain 'G' and resid 953 through 965 Processing helix chain 'G' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL G 983 " --> pdb=" O GLY G 979 " (cutoff:3.500A) Processing helix chain 'G' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS G1012 " --> pdb=" O ASN G1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN G1019 " --> pdb=" O LEU G1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU G1020 " --> pdb=" O GLU G1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU G1021 " --> pdb=" O ALA G1017 " (cutoff:3.500A) Processing helix chain 'H' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR H 136 " --> pdb=" O TYR H 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER H 146 " --> pdb=" O SER H 142 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 242 Processing helix chain 'H' and resid 257 through 261 Processing helix chain 'H' and resid 279 through 286 Processing helix chain 'H' and resid 299 through 303 Processing helix chain 'H' and resid 329 through 336 Processing helix chain 'H' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN H 355 " --> pdb=" O LEU H 351 " (cutoff:3.500A) Processing helix chain 'H' and resid 370 through 382 Processing helix chain 'H' and resid 389 through 397 Processing helix chain 'H' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS H 419 " --> pdb=" O CYS H 415 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 447 Processing helix chain 'H' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN H 463 " --> pdb=" O SER H 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU H 468 " --> pdb=" O GLY H 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA H 470 " --> pdb=" O CYS H 466 " (cutoff:3.500A) Processing helix chain 'H' and resid 470 through 475 Processing helix chain 'H' and resid 483 through 489 Processing helix chain 'H' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER H 496 " --> pdb=" O LYS H 492 " (cutoff:3.500A) Processing helix chain 'H' and resid 519 through 532 Processing helix chain 'H' and resid 556 through 562 Processing helix chain 'H' and resid 571 through 582 Processing helix chain 'H' and resid 583 through 594 Processing helix chain 'H' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU H 604 " --> pdb=" O GLN H 600 " (cutoff:3.500A) Processing helix chain 'H' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU H 628 " --> pdb=" O SER H 624 " (cutoff:3.500A) Processing helix chain 'H' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS H 647 " --> pdb=" O SER H 643 " (cutoff:3.500A) Processing helix chain 'H' and resid 657 through 669 Processing helix chain 'H' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU H 734 " --> pdb=" O LEU H 730 " (cutoff:3.500A) Processing helix chain 'H' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG H 756 " --> pdb=" O ASP H 752 " (cutoff:3.500A) Processing helix chain 'H' and resid 758 through 763 Processing helix chain 'H' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP H 786 " --> pdb=" O GLN H 782 " (cutoff:3.500A) Processing helix chain 'H' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU H 822 " --> pdb=" O GLY H 818 " (cutoff:3.500A) Processing helix chain 'H' and resid 837 through 839 No H-bonds generated for 'chain 'H' and resid 837 through 839' Processing helix chain 'H' and resid 840 through 851 Processing helix chain 'H' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET H 876 " --> pdb=" O LEU H 872 " (cutoff:3.500A) Processing helix chain 'H' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS H 897 " --> pdb=" O LEU H 893 " (cutoff:3.500A) Processing helix chain 'H' and resid 922 through 934 Processing helix chain 'H' and resid 953 through 965 Processing helix chain 'H' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL H 983 " --> pdb=" O GLY H 979 " (cutoff:3.500A) Processing helix chain 'H' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS H1012 " --> pdb=" O ASN H1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN H1019 " --> pdb=" O LEU H1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU H1020 " --> pdb=" O GLU H1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU H1021 " --> pdb=" O ALA H1017 " (cutoff:3.500A) Processing helix chain 'I' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR I 136 " --> pdb=" O TYR I 132 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER I 146 " --> pdb=" O SER I 142 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 242 Processing helix chain 'I' and resid 257 through 261 Processing helix chain 'I' and resid 279 through 286 Processing helix chain 'I' and resid 299 through 303 Processing helix chain 'I' and resid 329 through 336 Processing helix chain 'I' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN I 355 " --> pdb=" O LEU I 351 " (cutoff:3.500A) Processing helix chain 'I' and resid 370 through 382 Processing helix chain 'I' and resid 389 through 397 Processing helix chain 'I' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS I 419 " --> pdb=" O CYS I 415 " (cutoff:3.500A) Processing helix chain 'I' and resid 434 through 447 Processing helix chain 'I' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN I 463 " --> pdb=" O SER I 459 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU I 468 " --> pdb=" O GLY I 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA I 470 " --> pdb=" O CYS I 466 " (cutoff:3.500A) Processing helix chain 'I' and resid 470 through 475 Processing helix chain 'I' and resid 483 through 489 Processing helix chain 'I' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER I 496 " --> pdb=" O LYS I 492 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 532 Processing helix chain 'I' and resid 556 through 562 Processing helix chain 'I' and resid 571 through 582 Processing helix chain 'I' and resid 583 through 594 Processing helix chain 'I' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU I 604 " --> pdb=" O GLN I 600 " (cutoff:3.500A) Processing helix chain 'I' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU I 628 " --> pdb=" O SER I 624 " (cutoff:3.500A) Processing helix chain 'I' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS I 647 " --> pdb=" O SER I 643 " (cutoff:3.500A) Processing helix chain 'I' and resid 657 through 669 Processing helix chain 'I' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU I 734 " --> pdb=" O LEU I 730 " (cutoff:3.500A) Processing helix chain 'I' and resid 751 through 757 removed outlier: 3.800A pdb=" N ARG I 756 " --> pdb=" O ASP I 752 " (cutoff:3.500A) Processing helix chain 'I' and resid 758 through 763 Processing helix chain 'I' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP I 786 " --> pdb=" O GLN I 782 " (cutoff:3.500A) Processing helix chain 'I' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU I 822 " --> pdb=" O GLY I 818 " (cutoff:3.500A) Processing helix chain 'I' and resid 837 through 839 No H-bonds generated for 'chain 'I' and resid 837 through 839' Processing helix chain 'I' and resid 840 through 851 Processing helix chain 'I' and resid 868 through 876 removed outlier: 4.341A pdb=" N MET I 876 " --> pdb=" O LEU I 872 " (cutoff:3.500A) Processing helix chain 'I' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS I 897 " --> pdb=" O LEU I 893 " (cutoff:3.500A) Processing helix chain 'I' and resid 922 through 934 Processing helix chain 'I' and resid 953 through 965 Processing helix chain 'I' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL I 983 " --> pdb=" O GLY I 979 " (cutoff:3.500A) Processing helix chain 'I' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS I1012 " --> pdb=" O ASN I1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN I1019 " --> pdb=" O LEU I1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU I1020 " --> pdb=" O GLU I1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU I1021 " --> pdb=" O ALA I1017 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR J 136 " --> pdb=" O TYR J 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER J 146 " --> pdb=" O SER J 142 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 242 Processing helix chain 'J' and resid 257 through 261 Processing helix chain 'J' and resid 279 through 286 Processing helix chain 'J' and resid 299 through 303 Processing helix chain 'J' and resid 329 through 336 Processing helix chain 'J' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN J 355 " --> pdb=" O LEU J 351 " (cutoff:3.500A) Processing helix chain 'J' and resid 370 through 382 Processing helix chain 'J' and resid 389 through 397 Processing helix chain 'J' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS J 419 " --> pdb=" O CYS J 415 " (cutoff:3.500A) Processing helix chain 'J' and resid 434 through 447 Processing helix chain 'J' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN J 463 " --> pdb=" O SER J 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU J 468 " --> pdb=" O GLY J 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA J 470 " --> pdb=" O CYS J 466 " (cutoff:3.500A) Processing helix chain 'J' and resid 470 through 475 Processing helix chain 'J' and resid 483 through 489 Processing helix chain 'J' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER J 496 " --> pdb=" O LYS J 492 " (cutoff:3.500A) Processing helix chain 'J' and resid 519 through 532 Processing helix chain 'J' and resid 556 through 562 Processing helix chain 'J' and resid 571 through 582 Processing helix chain 'J' and resid 583 through 594 Processing helix chain 'J' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU J 604 " --> pdb=" O GLN J 600 " (cutoff:3.500A) Processing helix chain 'J' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU J 628 " --> pdb=" O SER J 624 " (cutoff:3.500A) Processing helix chain 'J' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS J 647 " --> pdb=" O SER J 643 " (cutoff:3.500A) Processing helix chain 'J' and resid 657 through 669 Processing helix chain 'J' and resid 723 through 737 removed outlier: 3.793A pdb=" N LEU J 734 " --> pdb=" O LEU J 730 " (cutoff:3.500A) Processing helix chain 'J' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG J 756 " --> pdb=" O ASP J 752 " (cutoff:3.500A) Processing helix chain 'J' and resid 758 through 763 Processing helix chain 'J' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP J 786 " --> pdb=" O GLN J 782 " (cutoff:3.500A) Processing helix chain 'J' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU J 822 " --> pdb=" O GLY J 818 " (cutoff:3.500A) Processing helix chain 'J' and resid 837 through 839 No H-bonds generated for 'chain 'J' and resid 837 through 839' Processing helix chain 'J' and resid 840 through 851 Processing helix chain 'J' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET J 876 " --> pdb=" O LEU J 872 " (cutoff:3.500A) Processing helix chain 'J' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS J 897 " --> pdb=" O LEU J 893 " (cutoff:3.500A) Processing helix chain 'J' and resid 922 through 934 Processing helix chain 'J' and resid 953 through 965 Processing helix chain 'J' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL J 983 " --> pdb=" O GLY J 979 " (cutoff:3.500A) Processing helix chain 'J' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS J1012 " --> pdb=" O ASN J1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN J1019 " --> pdb=" O LEU J1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU J1020 " --> pdb=" O GLU J1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU J1021 " --> pdb=" O ALA J1017 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR K 136 " --> pdb=" O TYR K 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER K 146 " --> pdb=" O SER K 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 242 Processing helix chain 'K' and resid 257 through 261 Processing helix chain 'K' and resid 279 through 286 Processing helix chain 'K' and resid 299 through 303 Processing helix chain 'K' and resid 329 through 336 Processing helix chain 'K' and resid 351 through 356 removed outlier: 3.814A pdb=" N GLN K 355 " --> pdb=" O LEU K 351 " (cutoff:3.500A) Processing helix chain 'K' and resid 370 through 382 Processing helix chain 'K' and resid 389 through 397 Processing helix chain 'K' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS K 419 " --> pdb=" O CYS K 415 " (cutoff:3.500A) Processing helix chain 'K' and resid 434 through 447 Processing helix chain 'K' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN K 463 " --> pdb=" O SER K 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU K 468 " --> pdb=" O GLY K 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA K 470 " --> pdb=" O CYS K 466 " (cutoff:3.500A) Processing helix chain 'K' and resid 470 through 475 Processing helix chain 'K' and resid 483 through 489 Processing helix chain 'K' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER K 496 " --> pdb=" O LYS K 492 " (cutoff:3.500A) Processing helix chain 'K' and resid 519 through 532 Processing helix chain 'K' and resid 556 through 562 Processing helix chain 'K' and resid 571 through 582 Processing helix chain 'K' and resid 583 through 594 Processing helix chain 'K' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU K 604 " --> pdb=" O GLN K 600 " (cutoff:3.500A) Processing helix chain 'K' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU K 628 " --> pdb=" O SER K 624 " (cutoff:3.500A) Processing helix chain 'K' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS K 647 " --> pdb=" O SER K 643 " (cutoff:3.500A) Processing helix chain 'K' and resid 657 through 669 Processing helix chain 'K' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU K 734 " --> pdb=" O LEU K 730 " (cutoff:3.500A) Processing helix chain 'K' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG K 756 " --> pdb=" O ASP K 752 " (cutoff:3.500A) Processing helix chain 'K' and resid 758 through 763 Processing helix chain 'K' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP K 786 " --> pdb=" O GLN K 782 " (cutoff:3.500A) Processing helix chain 'K' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU K 822 " --> pdb=" O GLY K 818 " (cutoff:3.500A) Processing helix chain 'K' and resid 837 through 839 No H-bonds generated for 'chain 'K' and resid 837 through 839' Processing helix chain 'K' and resid 840 through 851 Processing helix chain 'K' and resid 868 through 876 removed outlier: 4.341A pdb=" N MET K 876 " --> pdb=" O LEU K 872 " (cutoff:3.500A) Processing helix chain 'K' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS K 897 " --> pdb=" O LEU K 893 " (cutoff:3.500A) Processing helix chain 'K' and resid 922 through 934 Processing helix chain 'K' and resid 953 through 965 Processing helix chain 'K' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL K 983 " --> pdb=" O GLY K 979 " (cutoff:3.500A) Processing helix chain 'K' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS K1012 " --> pdb=" O ASN K1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN K1019 " --> pdb=" O LEU K1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU K1020 " --> pdb=" O GLU K1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU K1021 " --> pdb=" O ALA K1017 " (cutoff:3.500A) Processing helix chain 'L' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR L 136 " --> pdb=" O TYR L 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER L 146 " --> pdb=" O SER L 142 " (cutoff:3.500A) Processing helix chain 'L' and resid 228 through 242 Processing helix chain 'L' and resid 257 through 261 Processing helix chain 'L' and resid 279 through 286 Processing helix chain 'L' and resid 299 through 303 Processing helix chain 'L' and resid 329 through 336 Processing helix chain 'L' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN L 355 " --> pdb=" O LEU L 351 " (cutoff:3.500A) Processing helix chain 'L' and resid 370 through 382 Processing helix chain 'L' and resid 389 through 397 Processing helix chain 'L' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS L 419 " --> pdb=" O CYS L 415 " (cutoff:3.500A) Processing helix chain 'L' and resid 434 through 447 Processing helix chain 'L' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN L 463 " --> pdb=" O SER L 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU L 468 " --> pdb=" O GLY L 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA L 470 " --> pdb=" O CYS L 466 " (cutoff:3.500A) Processing helix chain 'L' and resid 470 through 475 Processing helix chain 'L' and resid 483 through 489 Processing helix chain 'L' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER L 496 " --> pdb=" O LYS L 492 " (cutoff:3.500A) Processing helix chain 'L' and resid 519 through 532 Processing helix chain 'L' and resid 556 through 562 Processing helix chain 'L' and resid 571 through 582 Processing helix chain 'L' and resid 583 through 594 Processing helix chain 'L' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU L 604 " --> pdb=" O GLN L 600 " (cutoff:3.500A) Processing helix chain 'L' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU L 628 " --> pdb=" O SER L 624 " (cutoff:3.500A) Processing helix chain 'L' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS L 647 " --> pdb=" O SER L 643 " (cutoff:3.500A) Processing helix chain 'L' and resid 657 through 669 Processing helix chain 'L' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU L 734 " --> pdb=" O LEU L 730 " (cutoff:3.500A) Processing helix chain 'L' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG L 756 " --> pdb=" O ASP L 752 " (cutoff:3.500A) Processing helix chain 'L' and resid 758 through 763 Processing helix chain 'L' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP L 786 " --> pdb=" O GLN L 782 " (cutoff:3.500A) Processing helix chain 'L' and resid 810 through 822 removed outlier: 4.249A pdb=" N LEU L 822 " --> pdb=" O GLY L 818 " (cutoff:3.500A) Processing helix chain 'L' and resid 837 through 839 No H-bonds generated for 'chain 'L' and resid 837 through 839' Processing helix chain 'L' and resid 840 through 851 Processing helix chain 'L' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET L 876 " --> pdb=" O LEU L 872 " (cutoff:3.500A) Processing helix chain 'L' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS L 897 " --> pdb=" O LEU L 893 " (cutoff:3.500A) Processing helix chain 'L' and resid 922 through 934 Processing helix chain 'L' and resid 953 through 965 Processing helix chain 'L' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL L 983 " --> pdb=" O GLY L 979 " (cutoff:3.500A) Processing helix chain 'L' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS L1012 " --> pdb=" O ASN L1008 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN L1019 " --> pdb=" O LEU L1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU L1020 " --> pdb=" O GLU L1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU L1021 " --> pdb=" O ALA L1017 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 168 through 170 removed outlier: 4.251A pdb=" N SER A 341 " --> pdb=" O ILE A 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE A 295 " --> pdb=" O SER A 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU A 343 " --> pdb=" O PHE A 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET A 297 " --> pdb=" O LEU A 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR A 345 " --> pdb=" O MET A 297 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE A 653 " --> pdb=" O SER A 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU A 677 " --> pdb=" O ASP A 744 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU A 800 " --> pdb=" O LYS A 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP A 830 " --> pdb=" O LEU A 800 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU A 944 " --> pdb=" O LEU A 914 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU A 916 " --> pdb=" O GLU A 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 972 through 973 Processing sheet with id=AA6, first strand: chain 'B' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER B 341 " --> pdb=" O ILE B 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE B 295 " --> pdb=" O SER B 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU B 343 " --> pdb=" O PHE B 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET B 297 " --> pdb=" O LEU B 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR B 345 " --> pdb=" O MET B 297 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE B 653 " --> pdb=" O SER B 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU B 677 " --> pdb=" O ASP B 744 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 771 through 775 removed outlier: 3.887A pdb=" N LEU B 800 " --> pdb=" O LYS B 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP B 830 " --> pdb=" O LEU B 800 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU B 944 " --> pdb=" O LEU B 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU B 916 " --> pdb=" O GLU B 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 972 through 973 Processing sheet with id=AB2, first strand: chain 'C' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER C 341 " --> pdb=" O ILE C 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE C 295 " --> pdb=" O SER C 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU C 343 " --> pdb=" O PHE C 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET C 297 " --> pdb=" O LEU C 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR C 345 " --> pdb=" O MET C 297 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE C 653 " --> pdb=" O SER C 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU C 677 " --> pdb=" O ASP C 744 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU C 800 " --> pdb=" O LYS C 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP C 830 " --> pdb=" O LEU C 800 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU C 944 " --> pdb=" O LEU C 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU C 916 " --> pdb=" O GLU C 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'C' and resid 972 through 973 Processing sheet with id=AB7, first strand: chain 'D' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER D 341 " --> pdb=" O ILE D 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE D 295 " --> pdb=" O SER D 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU D 343 " --> pdb=" O PHE D 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET D 297 " --> pdb=" O LEU D 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR D 345 " --> pdb=" O MET D 297 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE D 653 " --> pdb=" O SER D 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU D 677 " --> pdb=" O ASP D 744 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU D 800 " --> pdb=" O LYS D 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP D 830 " --> pdb=" O LEU D 800 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU D 944 " --> pdb=" O LEU D 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU D 916 " --> pdb=" O GLU D 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'D' and resid 972 through 973 Processing sheet with id=AC3, first strand: chain 'E' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER E 341 " --> pdb=" O ILE E 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE E 295 " --> pdb=" O SER E 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU E 343 " --> pdb=" O PHE E 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET E 297 " --> pdb=" O LEU E 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR E 345 " --> pdb=" O MET E 297 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE E 653 " --> pdb=" O SER E 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU E 677 " --> pdb=" O ASP E 744 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU E 800 " --> pdb=" O LYS E 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP E 830 " --> pdb=" O LEU E 800 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU E 944 " --> pdb=" O LEU E 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU E 916 " --> pdb=" O GLU E 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'E' and resid 972 through 973 Processing sheet with id=AC8, first strand: chain 'F' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER F 341 " --> pdb=" O ILE F 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE F 295 " --> pdb=" O SER F 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU F 343 " --> pdb=" O PHE F 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET F 297 " --> pdb=" O LEU F 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR F 345 " --> pdb=" O MET F 297 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE F 653 " --> pdb=" O SER F 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU F 677 " --> pdb=" O ASP F 744 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU F 800 " --> pdb=" O LYS F 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP F 830 " --> pdb=" O LEU F 800 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU F 944 " --> pdb=" O LEU F 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU F 916 " --> pdb=" O GLU F 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'F' and resid 972 through 973 Processing sheet with id=AD4, first strand: chain 'G' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER G 341 " --> pdb=" O ILE G 293 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE G 295 " --> pdb=" O SER G 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU G 343 " --> pdb=" O PHE G 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET G 297 " --> pdb=" O LEU G 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR G 345 " --> pdb=" O MET G 297 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE G 653 " --> pdb=" O SER G 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU G 677 " --> pdb=" O ASP G 744 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU G 800 " --> pdb=" O LYS G 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP G 830 " --> pdb=" O LEU G 800 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'G' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU G 944 " --> pdb=" O LEU G 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU G 916 " --> pdb=" O GLU G 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'G' and resid 972 through 973 Processing sheet with id=AD9, first strand: chain 'H' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER H 341 " --> pdb=" O ILE H 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE H 295 " --> pdb=" O SER H 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU H 343 " --> pdb=" O PHE H 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET H 297 " --> pdb=" O LEU H 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR H 345 " --> pdb=" O MET H 297 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE H 653 " --> pdb=" O SER H 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU H 677 " --> pdb=" O ASP H 744 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 771 through 775 removed outlier: 3.887A pdb=" N LEU H 800 " --> pdb=" O LYS H 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP H 830 " --> pdb=" O LEU H 800 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'H' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU H 944 " --> pdb=" O LEU H 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU H 916 " --> pdb=" O GLU H 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'H' and resid 972 through 973 Processing sheet with id=AE5, first strand: chain 'I' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER I 341 " --> pdb=" O ILE I 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE I 295 " --> pdb=" O SER I 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU I 343 " --> pdb=" O PHE I 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET I 297 " --> pdb=" O LEU I 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR I 345 " --> pdb=" O MET I 297 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE I 653 " --> pdb=" O SER I 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU I 677 " --> pdb=" O ASP I 744 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU I 800 " --> pdb=" O LYS I 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP I 830 " --> pdb=" O LEU I 800 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'I' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU I 944 " --> pdb=" O LEU I 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU I 916 " --> pdb=" O GLU I 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'I' and resid 972 through 973 Processing sheet with id=AF1, first strand: chain 'J' and resid 168 through 170 removed outlier: 4.253A pdb=" N SER J 341 " --> pdb=" O ILE J 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE J 295 " --> pdb=" O SER J 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU J 343 " --> pdb=" O PHE J 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET J 297 " --> pdb=" O LEU J 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR J 345 " --> pdb=" O MET J 297 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE J 653 " --> pdb=" O SER J 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU J 677 " --> pdb=" O ASP J 744 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU J 800 " --> pdb=" O LYS J 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP J 830 " --> pdb=" O LEU J 800 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'J' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU J 944 " --> pdb=" O LEU J 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU J 916 " --> pdb=" O GLU J 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'J' and resid 972 through 973 Processing sheet with id=AF6, first strand: chain 'K' and resid 168 through 170 removed outlier: 4.253A pdb=" N SER K 341 " --> pdb=" O ILE K 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE K 295 " --> pdb=" O SER K 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU K 343 " --> pdb=" O PHE K 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET K 297 " --> pdb=" O LEU K 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR K 345 " --> pdb=" O MET K 297 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE K 653 " --> pdb=" O SER K 678 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEU K 677 " --> pdb=" O ASP K 744 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU K 800 " --> pdb=" O LYS K 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP K 830 " --> pdb=" O LEU K 800 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'K' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU K 944 " --> pdb=" O LEU K 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU K 916 " --> pdb=" O GLU K 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'K' and resid 972 through 973 Processing sheet with id=AG2, first strand: chain 'L' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER L 341 " --> pdb=" O ILE L 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE L 295 " --> pdb=" O SER L 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU L 343 " --> pdb=" O PHE L 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET L 297 " --> pdb=" O LEU L 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR L 345 " --> pdb=" O MET L 297 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE L 653 " --> pdb=" O SER L 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU L 677 " --> pdb=" O ASP L 744 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU L 800 " --> pdb=" O LYS L 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP L 830 " --> pdb=" O LEU L 800 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'L' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU L 944 " --> pdb=" O LEU L 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU L 916 " --> pdb=" O GLU L 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'L' and resid 972 through 973 3132 hydrogen bonds defined for protein. 9252 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: 31.71 Time building geometry restraints manager: 27.14 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: 24284 1.34 - 1.46: 12696 1.46 - 1.58: 40528 1.58 - 1.70: 0 1.70 - 1.82: 816 Bond restraints: 78324 Sorted by residual: bond pdb=" N GLU B 611 " pdb=" CA GLU B 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.67e+00 bond pdb=" N GLU L 611 " pdb=" CA GLU L 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.61e+00 bond pdb=" N GLU F 611 " pdb=" CA GLU F 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.60e+00 bond pdb=" N GLU G 611 " pdb=" CA GLU G 611 " ideal model delta sigma weight residual 1.459 1.478 -0.019 1.21e-02 6.83e+03 2.52e+00 bond pdb=" N GLU K 611 " pdb=" CA GLU K 611 " ideal model delta sigma weight residual 1.459 1.478 -0.019 1.21e-02 6.83e+03 2.52e+00 ... (remaining 78319 not shown) Histogram of bond angle deviations from ideal: 98.68 - 105.76: 1008 105.76 - 112.84: 42088 112.84 - 119.91: 27419 119.91 - 126.99: 34286 126.99 - 134.07: 871 Bond angle restraints: 105672 Sorted by residual: angle pdb=" N GLU C 611 " pdb=" CA GLU C 611 " pdb=" CB GLU C 611 " ideal model delta sigma weight residual 110.12 117.81 -7.69 1.47e+00 4.63e-01 2.74e+01 angle pdb=" N GLU G 611 " pdb=" CA GLU G 611 " pdb=" CB GLU G 611 " ideal model delta sigma weight residual 110.12 117.80 -7.68 1.47e+00 4.63e-01 2.73e+01 angle pdb=" N GLU L 611 " pdb=" CA GLU L 611 " pdb=" CB GLU L 611 " ideal model delta sigma weight residual 110.12 117.79 -7.67 1.47e+00 4.63e-01 2.72e+01 angle pdb=" N GLU B 611 " pdb=" CA GLU B 611 " pdb=" CB GLU B 611 " ideal model delta sigma weight residual 110.12 117.78 -7.66 1.47e+00 4.63e-01 2.72e+01 angle pdb=" N GLU A 611 " pdb=" CA GLU A 611 " pdb=" CB GLU A 611 " ideal model delta sigma weight residual 110.12 117.78 -7.66 1.47e+00 4.63e-01 2.71e+01 ... (remaining 105667 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.81: 42621 17.81 - 35.62: 3819 35.62 - 53.43: 684 53.43 - 71.24: 132 71.24 - 89.05: 24 Dihedral angle restraints: 47280 sinusoidal: 19080 harmonic: 28200 Sorted by residual: dihedral pdb=" CA ARG E 512 " pdb=" C ARG E 512 " pdb=" N PHE E 513 " pdb=" CA PHE E 513 " ideal model delta harmonic sigma weight residual 180.00 -150.55 -29.45 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA ARG J 512 " pdb=" C ARG J 512 " pdb=" N PHE J 513 " pdb=" CA PHE J 513 " ideal model delta harmonic sigma weight residual -180.00 -150.56 -29.44 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA ARG B 512 " pdb=" C ARG B 512 " pdb=" N PHE B 513 " pdb=" CA PHE B 513 " ideal model delta harmonic sigma weight residual -180.00 -150.56 -29.44 0 5.00e+00 4.00e-02 3.47e+01 ... (remaining 47277 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.060: 9710 0.060 - 0.121: 2127 0.121 - 0.181: 271 0.181 - 0.241: 12 0.241 - 0.301: 24 Chirality restraints: 12144 Sorted by residual: chirality pdb=" CA GLU G 611 " pdb=" N GLU G 611 " pdb=" C GLU G 611 " pdb=" CB GLU G 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CA GLU D 611 " pdb=" N GLU D 611 " pdb=" C GLU D 611 " pdb=" CB GLU D 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CA GLU H 611 " pdb=" N GLU H 611 " pdb=" C GLU H 611 " pdb=" CB GLU H 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 12141 not shown) Planarity restraints: 13284 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE K 810 " 0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C PHE K 810 " -0.059 2.00e-02 2.50e+03 pdb=" O PHE K 810 " 0.022 2.00e-02 2.50e+03 pdb=" N GLY K 811 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE B 810 " -0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C PHE B 810 " 0.059 2.00e-02 2.50e+03 pdb=" O PHE B 810 " -0.022 2.00e-02 2.50e+03 pdb=" N GLY B 811 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE A 810 " -0.017 2.00e-02 2.50e+03 3.41e-02 1.17e+01 pdb=" C PHE A 810 " 0.059 2.00e-02 2.50e+03 pdb=" O PHE A 810 " -0.022 2.00e-02 2.50e+03 pdb=" N GLY A 811 " -0.020 2.00e-02 2.50e+03 ... (remaining 13281 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 1788 2.64 - 3.21: 79905 3.21 - 3.77: 123838 3.77 - 4.34: 173167 4.34 - 4.90: 257825 Nonbonded interactions: 636523 Sorted by model distance: nonbonded pdb=" O LEU B 730 " pdb=" OG SER B 733 " model vdw 2.078 2.440 nonbonded pdb=" O LEU H 730 " pdb=" OG SER H 733 " model vdw 2.078 2.440 nonbonded pdb=" O LEU L 730 " pdb=" OG SER L 733 " model vdw 2.078 2.440 nonbonded pdb=" O LEU G 730 " pdb=" OG SER G 733 " model vdw 2.079 2.440 nonbonded pdb=" O LEU C 730 " pdb=" OG SER C 733 " model vdw 2.079 2.440 ... (remaining 636518 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 27.780 Check model and map are aligned: 1.340 Set scattering table: 0.730 Process input model: 160.500 Find NCS groups from input model: 4.220 Set up NCS constraints: 0.470 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: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 203.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5286 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 : 0.004 0.047 78324 Z= 0.267 Angle : 0.947 9.797 105672 Z= 0.510 Chirality : 0.051 0.301 12144 Planarity : 0.005 0.051 13284 Dihedral : 13.993 89.047 28920 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 29.03 Ramachandran Plot: Outliers : 0.13 % Allowed : 13.11 % Favored : 86.77 % Rotamer: Outliers : 0.00 % Allowed : 0.46 % Favored : 99.54 % Cbeta Deviations : 0.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.88 (0.08), residues: 9528 helix: -0.76 (0.08), residues: 4152 sheet: -3.07 (0.13), residues: 1188 loop : -2.73 (0.09), residues: 4188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP F 239 HIS 0.005 0.001 HIS G 764 PHE 0.050 0.002 PHE B 726 TYR 0.028 0.002 TYR A 136 ARG 0.022 0.001 ARG F 138 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2545 time to evaluate : 6.419 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 GLU cc_start: 0.7732 (pm20) cc_final: 0.7423 (pm20) REVERT: A 645 MET cc_start: 0.7150 (mmp) cc_final: 0.6821 (mmp) REVERT: A 659 MET cc_start: 0.7107 (tpt) cc_final: 0.6869 (tpt) REVERT: A 679 LEU cc_start: 0.8322 (mt) cc_final: 0.7873 (mt) REVERT: A 734 LEU cc_start: 0.8381 (mt) cc_final: 0.7454 (mt) REVERT: A 770 GLN cc_start: 0.3925 (mm110) cc_final: 0.2814 (mm110) REVERT: A 772 LEU cc_start: 0.8317 (tp) cc_final: 0.8041 (tt) REVERT: A 774 LEU cc_start: 0.7687 (mt) cc_final: 0.7224 (mt) REVERT: A 784 CYS cc_start: 0.8167 (m) cc_final: 0.7664 (m) REVERT: A 796 LYS cc_start: 0.7279 (mmmm) cc_final: 0.6144 (tppp) REVERT: A 798 VAL cc_start: 0.8086 (m) cc_final: 0.7408 (m) REVERT: A 810 PHE cc_start: 0.6728 (t80) cc_final: 0.6269 (t80) REVERT: A 813 ARG cc_start: 0.8348 (mtp85) cc_final: 0.8009 (mtp180) REVERT: A 814 LEU cc_start: 0.8683 (mt) cc_final: 0.8441 (mt) REVERT: A 831 LEU cc_start: 0.8587 (mp) cc_final: 0.8368 (mp) REVERT: A 844 LEU cc_start: 0.9121 (mp) cc_final: 0.8863 (mm) REVERT: A 854 LEU cc_start: 0.8097 (tp) cc_final: 0.7499 (tp) REVERT: A 871 VAL cc_start: 0.6209 (t) cc_final: 0.5725 (t) REVERT: A 874 GLU cc_start: 0.7635 (pp20) cc_final: 0.7323 (pp20) REVERT: A 884 GLN cc_start: 0.7602 (mm-40) cc_final: 0.6961 (mm-40) REVERT: A 912 THR cc_start: 0.7326 (t) cc_final: 0.6975 (t) REVERT: A 924 THR cc_start: 0.4252 (p) cc_final: 0.2257 (t) REVERT: A 931 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7710 (mt-10) REVERT: A 935 HIS cc_start: 0.7798 (t-90) cc_final: 0.7520 (t70) REVERT: A 942 MET cc_start: 0.3384 (mtt) cc_final: 0.2677 (mtt) REVERT: A 970 LYS cc_start: 0.7451 (pttp) cc_final: 0.7081 (pttp) REVERT: A 972 ASN cc_start: 0.3072 (m-40) cc_final: 0.1989 (m-40) REVERT: A 981 LEU cc_start: 0.8437 (mm) cc_final: 0.8183 (mm) REVERT: A 1016 GLU cc_start: 0.8686 (pt0) cc_final: 0.8389 (pt0) REVERT: A 1022 LYS cc_start: 0.7751 (mppt) cc_final: 0.7348 (mppt) REVERT: B 381 TYR cc_start: 0.7695 (t80) cc_final: 0.7153 (t80) REVERT: B 409 LEU cc_start: 0.6850 (mt) cc_final: 0.6418 (mp) REVERT: B 484 ASP cc_start: 0.7597 (p0) cc_final: 0.7333 (p0) REVERT: B 524 PHE cc_start: 0.6323 (t80) cc_final: 0.5939 (t80) REVERT: B 650 LYS cc_start: 0.7964 (tttt) cc_final: 0.7499 (tttt) REVERT: B 652 GLU cc_start: 0.5876 (mp0) cc_final: 0.5506 (mp0) REVERT: B 679 LEU cc_start: 0.8407 (mt) cc_final: 0.8123 (mt) REVERT: B 774 LEU cc_start: 0.7723 (mt) cc_final: 0.7401 (mt) REVERT: B 784 CYS cc_start: 0.8316 (m) cc_final: 0.7826 (m) REVERT: B 815 LEU cc_start: 0.8674 (tp) cc_final: 0.8425 (tp) REVERT: B 817 VAL cc_start: 0.8328 (m) cc_final: 0.8090 (m) REVERT: B 820 LYS cc_start: 0.8429 (pttm) cc_final: 0.7904 (pttm) REVERT: B 828 LYS cc_start: 0.8438 (mmtt) cc_final: 0.7688 (mmtt) REVERT: B 831 LEU cc_start: 0.8544 (mp) cc_final: 0.8238 (mp) REVERT: B 844 LEU cc_start: 0.9148 (mp) cc_final: 0.8883 (mm) REVERT: B 858 TYR cc_start: 0.6842 (m-80) cc_final: 0.6598 (m-80) REVERT: B 874 GLU cc_start: 0.7516 (pp20) cc_final: 0.7314 (pp20) REVERT: B 882 ASN cc_start: 0.7800 (t0) cc_final: 0.6964 (t0) REVERT: B 901 LEU cc_start: 0.8168 (mt) cc_final: 0.7946 (mt) REVERT: B 916 LEU cc_start: 0.8164 (mm) cc_final: 0.7804 (mm) REVERT: B 935 HIS cc_start: 0.7801 (t-90) cc_final: 0.7441 (t70) REVERT: B 937 ASP cc_start: 0.6037 (t0) cc_final: 0.5364 (t0) REVERT: B 939 LYS cc_start: 0.7760 (mppt) cc_final: 0.6939 (mppt) REVERT: B 941 GLN cc_start: 0.7614 (mm-40) cc_final: 0.7355 (mm-40) REVERT: B 970 LYS cc_start: 0.7028 (pttp) cc_final: 0.5923 (pttp) REVERT: B 971 LEU cc_start: 0.8110 (tp) cc_final: 0.6893 (tp) REVERT: C 376 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7349 (mm-30) REVERT: C 381 TYR cc_start: 0.7967 (t80) cc_final: 0.7270 (t80) REVERT: C 484 ASP cc_start: 0.7456 (p0) cc_final: 0.7225 (p0) REVERT: C 486 ARG cc_start: 0.7681 (tmm160) cc_final: 0.7254 (tmm-80) REVERT: C 524 PHE cc_start: 0.6164 (t80) cc_final: 0.5636 (t80) REVERT: C 646 ASP cc_start: 0.7592 (m-30) cc_final: 0.7345 (m-30) REVERT: C 650 LYS cc_start: 0.7838 (tttt) cc_final: 0.7612 (tttt) REVERT: C 653 ILE cc_start: 0.8133 (pt) cc_final: 0.7907 (pt) REVERT: C 654 ASN cc_start: 0.8227 (m110) cc_final: 0.7262 (t0) REVERT: C 659 MET cc_start: 0.7052 (tpt) cc_final: 0.6728 (tpt) REVERT: C 679 LEU cc_start: 0.8313 (mt) cc_final: 0.8083 (mt) REVERT: C 768 ASN cc_start: 0.6348 (m-40) cc_final: 0.5896 (m110) REVERT: C 769 ILE cc_start: 0.7896 (mm) cc_final: 0.7644 (mm) REVERT: C 771 ARG cc_start: 0.7640 (ptp90) cc_final: 0.7439 (ptp90) REVERT: C 781 HIS cc_start: 0.6232 (t70) cc_final: 0.5586 (t70) REVERT: C 784 CYS cc_start: 0.8339 (m) cc_final: 0.7804 (m) REVERT: C 787 ILE cc_start: 0.8695 (pt) cc_final: 0.8357 (mt) REVERT: C 813 ARG cc_start: 0.8466 (mtp85) cc_final: 0.7862 (mtp180) REVERT: C 815 LEU cc_start: 0.8364 (tp) cc_final: 0.8067 (tp) REVERT: C 826 LEU cc_start: 0.8062 (tp) cc_final: 0.6327 (tp) REVERT: C 828 LYS cc_start: 0.8315 (mmtt) cc_final: 0.7566 (mmtt) REVERT: C 831 LEU cc_start: 0.8208 (mp) cc_final: 0.7849 (mp) REVERT: C 854 LEU cc_start: 0.8319 (tp) cc_final: 0.7799 (tp) REVERT: C 874 GLU cc_start: 0.7587 (pp20) cc_final: 0.7335 (pp20) REVERT: C 901 LEU cc_start: 0.7848 (mt) cc_final: 0.7549 (mt) REVERT: C 913 HIS cc_start: 0.7816 (m90) cc_final: 0.7273 (m-70) REVERT: C 935 HIS cc_start: 0.7730 (t-90) cc_final: 0.7444 (t70) REVERT: C 941 GLN cc_start: 0.7486 (mm-40) cc_final: 0.6953 (mm-40) REVERT: C 943 LEU cc_start: 0.8453 (tp) cc_final: 0.7928 (tp) REVERT: C 971 LEU cc_start: 0.7862 (tp) cc_final: 0.7299 (tp) REVERT: C 1010 GLU cc_start: 0.7598 (pm20) cc_final: 0.5502 (pm20) REVERT: D 137 ARG cc_start: 0.8446 (ptt90) cc_final: 0.8025 (ttp80) REVERT: D 435 THR cc_start: 0.8116 (m) cc_final: 0.7881 (p) REVERT: D 484 ASP cc_start: 0.8094 (p0) cc_final: 0.7866 (p0) REVERT: D 652 GLU cc_start: 0.6217 (mp0) cc_final: 0.5972 (mp0) REVERT: D 661 HIS cc_start: 0.7348 (m-70) cc_final: 0.6976 (m-70) REVERT: D 669 LYS cc_start: 0.8121 (ptpp) cc_final: 0.7708 (ptpp) REVERT: D 677 LEU cc_start: 0.8671 (tp) cc_final: 0.8463 (tp) REVERT: D 679 LEU cc_start: 0.8425 (mt) cc_final: 0.7967 (mt) REVERT: D 731 PHE cc_start: 0.7543 (m-10) cc_final: 0.7253 (m-10) REVERT: D 758 LEU cc_start: 0.7837 (tp) cc_final: 0.7631 (tp) REVERT: D 784 CYS cc_start: 0.8193 (m) cc_final: 0.7800 (m) REVERT: D 810 PHE cc_start: 0.6509 (t80) cc_final: 0.6132 (t80) REVERT: D 826 LEU cc_start: 0.8201 (tp) cc_final: 0.6968 (tp) REVERT: D 831 LEU cc_start: 0.8613 (mp) cc_final: 0.8204 (mp) REVERT: D 871 VAL cc_start: 0.5969 (t) cc_final: 0.5463 (t) REVERT: D 874 GLU cc_start: 0.7615 (pp20) cc_final: 0.7344 (pp20) REVERT: D 916 LEU cc_start: 0.8415 (mm) cc_final: 0.8073 (mm) REVERT: D 1010 GLU cc_start: 0.7858 (pm20) cc_final: 0.6988 (pm20) REVERT: D 1016 GLU cc_start: 0.8735 (pt0) cc_final: 0.8378 (pt0) REVERT: E 484 ASP cc_start: 0.7742 (p0) cc_final: 0.7440 (p0) REVERT: E 524 PHE cc_start: 0.6530 (t80) cc_final: 0.5997 (t80) REVERT: E 530 TYR cc_start: 0.7239 (m-80) cc_final: 0.6212 (m-80) REVERT: E 645 MET cc_start: 0.7075 (mmp) cc_final: 0.6625 (mmp) REVERT: E 731 PHE cc_start: 0.7665 (m-10) cc_final: 0.7421 (m-80) REVERT: E 745 LEU cc_start: 0.8533 (mt) cc_final: 0.8311 (mt) REVERT: E 756 ARG cc_start: 0.8827 (tpp80) cc_final: 0.7990 (mmt180) REVERT: E 781 HIS cc_start: 0.6698 (t70) cc_final: 0.6138 (t70) REVERT: E 784 CYS cc_start: 0.8029 (m) cc_final: 0.7451 (m) REVERT: E 815 LEU cc_start: 0.8651 (tp) cc_final: 0.8207 (mt) REVERT: E 820 LYS cc_start: 0.8265 (pttm) cc_final: 0.8000 (pttm) REVERT: E 826 LEU cc_start: 0.8029 (tp) cc_final: 0.7598 (tp) REVERT: E 828 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7306 (mmtt) REVERT: E 831 LEU cc_start: 0.8582 (mp) cc_final: 0.8285 (mp) REVERT: E 854 LEU cc_start: 0.8346 (tp) cc_final: 0.7699 (tp) REVERT: E 874 GLU cc_start: 0.7512 (pp20) cc_final: 0.7299 (pp20) REVERT: E 884 GLN cc_start: 0.7553 (mm-40) cc_final: 0.7136 (mm110) REVERT: E 901 LEU cc_start: 0.7932 (mt) cc_final: 0.7729 (mt) REVERT: E 912 THR cc_start: 0.7317 (t) cc_final: 0.6933 (t) REVERT: E 935 HIS cc_start: 0.8033 (t-90) cc_final: 0.7686 (t70) REVERT: E 956 TRP cc_start: 0.7316 (t60) cc_final: 0.6969 (t60) REVERT: E 971 LEU cc_start: 0.7966 (tp) cc_final: 0.6816 (tp) REVERT: E 1010 GLU cc_start: 0.7692 (pm20) cc_final: 0.6821 (pm20) REVERT: E 1012 LYS cc_start: 0.8529 (mmtt) cc_final: 0.8013 (mmtt) REVERT: E 1016 GLU cc_start: 0.8689 (pt0) cc_final: 0.8301 (pt0) REVERT: E 1022 LYS cc_start: 0.7899 (mppt) cc_final: 0.7681 (mppt) REVERT: F 559 LEU cc_start: 0.8246 (pp) cc_final: 0.7800 (pp) REVERT: F 637 GLU cc_start: 0.7469 (tm-30) cc_final: 0.7268 (tp30) REVERT: F 645 MET cc_start: 0.7066 (mmp) cc_final: 0.6675 (mmp) REVERT: F 659 MET cc_start: 0.7312 (tpt) cc_final: 0.7086 (tpt) REVERT: F 664 SER cc_start: 0.8672 (p) cc_final: 0.8445 (p) REVERT: F 669 LYS cc_start: 0.7849 (ptpp) cc_final: 0.7324 (ptpp) REVERT: F 731 PHE cc_start: 0.7748 (m-10) cc_final: 0.7423 (m-10) REVERT: F 784 CYS cc_start: 0.7911 (m) cc_final: 0.7434 (m) REVERT: F 791 LEU cc_start: 0.8297 (mt) cc_final: 0.8036 (mt) REVERT: F 803 SER cc_start: 0.7531 (m) cc_final: 0.7195 (m) REVERT: F 810 PHE cc_start: 0.6737 (t80) cc_final: 0.6293 (t80) REVERT: F 831 LEU cc_start: 0.8698 (mp) cc_final: 0.8433 (mp) REVERT: F 854 LEU cc_start: 0.8062 (tp) cc_final: 0.7854 (tp) REVERT: F 871 VAL cc_start: 0.6109 (t) cc_final: 0.5717 (t) REVERT: F 874 GLU cc_start: 0.7420 (pp20) cc_final: 0.7147 (pp20) REVERT: F 884 GLN cc_start: 0.7628 (mm-40) cc_final: 0.6905 (mm110) REVERT: F 885 LYS cc_start: 0.7819 (mttp) cc_final: 0.7541 (mttp) REVERT: F 910 ASN cc_start: 0.7834 (p0) cc_final: 0.7470 (p0) REVERT: F 912 THR cc_start: 0.7270 (t) cc_final: 0.6905 (t) REVERT: F 915 TYR cc_start: 0.7062 (m-10) cc_final: 0.6744 (m-10) REVERT: F 924 THR cc_start: 0.3994 (p) cc_final: 0.2063 (t) REVERT: F 935 HIS cc_start: 0.7760 (t-90) cc_final: 0.7380 (t70) REVERT: F 946 ASP cc_start: 0.7141 (t0) cc_final: 0.6908 (t0) REVERT: F 955 CYS cc_start: 0.8577 (m) cc_final: 0.8104 (p) REVERT: F 970 LYS cc_start: 0.7337 (pttp) cc_final: 0.7007 (pttp) REVERT: F 981 LEU cc_start: 0.8461 (mm) cc_final: 0.8195 (mm) REVERT: F 1016 GLU cc_start: 0.8682 (pt0) cc_final: 0.8439 (pt0) REVERT: F 1022 LYS cc_start: 0.7911 (mppt) cc_final: 0.7442 (mppt) REVERT: G 205 PHE cc_start: 0.6423 (t80) cc_final: 0.6066 (t80) REVERT: G 376 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7338 (mm-30) REVERT: G 484 ASP cc_start: 0.8463 (p0) cc_final: 0.8253 (p0) REVERT: G 645 MET cc_start: 0.7077 (mmp) cc_final: 0.6651 (mmp) REVERT: G 659 MET cc_start: 0.7215 (tpt) cc_final: 0.6787 (tpt) REVERT: G 677 LEU cc_start: 0.8589 (tp) cc_final: 0.8355 (tp) REVERT: G 679 LEU cc_start: 0.8328 (mt) cc_final: 0.7943 (mt) REVERT: G 731 PHE cc_start: 0.7604 (m-10) cc_final: 0.7373 (m-10) REVERT: G 758 LEU cc_start: 0.8137 (tp) cc_final: 0.7822 (tp) REVERT: G 774 LEU cc_start: 0.7616 (mt) cc_final: 0.7223 (mt) REVERT: G 784 CYS cc_start: 0.7994 (m) cc_final: 0.7536 (m) REVERT: G 796 LYS cc_start: 0.7306 (mmmm) cc_final: 0.6125 (mmmm) REVERT: G 798 VAL cc_start: 0.8041 (m) cc_final: 0.7390 (m) REVERT: G 810 PHE cc_start: 0.6848 (t80) cc_final: 0.6414 (t80) REVERT: G 813 ARG cc_start: 0.8197 (mtp85) cc_final: 0.7899 (mtp180) REVERT: G 814 LEU cc_start: 0.8759 (mt) cc_final: 0.8481 (mt) REVERT: G 815 LEU cc_start: 0.8801 (tp) cc_final: 0.8570 (mt) REVERT: G 828 LYS cc_start: 0.8362 (mmtt) cc_final: 0.7821 (mmtt) REVERT: G 831 LEU cc_start: 0.8517 (mp) cc_final: 0.8208 (mp) REVERT: G 848 LEU cc_start: 0.8357 (tp) cc_final: 0.8017 (tp) REVERT: G 871 VAL cc_start: 0.6162 (t) cc_final: 0.5828 (t) REVERT: G 874 GLU cc_start: 0.7570 (pp20) cc_final: 0.7089 (pp20) REVERT: G 955 CYS cc_start: 0.8545 (m) cc_final: 0.8034 (p) REVERT: G 969 ARG cc_start: 0.7358 (mmp80) cc_final: 0.6857 (mmp80) REVERT: G 983 VAL cc_start: 0.8471 (m) cc_final: 0.7825 (p) REVERT: G 1010 GLU cc_start: 0.7970 (pm20) cc_final: 0.7404 (pm20) REVERT: G 1016 GLU cc_start: 0.8677 (pt0) cc_final: 0.8474 (pt0) REVERT: H 228 LYS cc_start: 0.7639 (pptt) cc_final: 0.7300 (pptt) REVERT: H 413 ILE cc_start: 0.8335 (tt) cc_final: 0.7998 (tp) REVERT: H 677 LEU cc_start: 0.8750 (tp) cc_final: 0.8396 (tp) REVERT: H 679 LEU cc_start: 0.8487 (mt) cc_final: 0.8021 (mt) REVERT: H 731 PHE cc_start: 0.7610 (m-10) cc_final: 0.7380 (m-10) REVERT: H 758 LEU cc_start: 0.7851 (tp) cc_final: 0.7617 (tp) REVERT: H 784 CYS cc_start: 0.8168 (m) cc_final: 0.7851 (m) REVERT: H 799 GLU cc_start: 0.7133 (pp20) cc_final: 0.6658 (pp20) REVERT: H 800 LEU cc_start: 0.8384 (tt) cc_final: 0.8181 (tt) REVERT: H 810 PHE cc_start: 0.6704 (t80) cc_final: 0.6317 (t80) REVERT: H 814 LEU cc_start: 0.8644 (mt) cc_final: 0.8401 (mt) REVERT: H 817 VAL cc_start: 0.8101 (m) cc_final: 0.7859 (t) REVERT: H 820 LYS cc_start: 0.8277 (pttm) cc_final: 0.7871 (pttm) REVERT: H 828 LYS cc_start: 0.8415 (mmtt) cc_final: 0.8010 (mmtt) REVERT: H 838 SER cc_start: 0.8929 (p) cc_final: 0.8628 (p) REVERT: H 844 LEU cc_start: 0.9017 (mp) cc_final: 0.8793 (mm) REVERT: H 848 LEU cc_start: 0.8422 (tp) cc_final: 0.8203 (tp) REVERT: H 858 TYR cc_start: 0.7030 (m-80) cc_final: 0.6819 (m-80) REVERT: H 874 GLU cc_start: 0.7470 (pp20) cc_final: 0.6963 (tp30) REVERT: H 875 LYS cc_start: 0.8006 (mttp) cc_final: 0.7644 (mttm) REVERT: H 882 ASN cc_start: 0.7927 (t0) cc_final: 0.7191 (t0) REVERT: H 885 LYS cc_start: 0.7565 (mttp) cc_final: 0.7302 (mttp) REVERT: H 901 LEU cc_start: 0.8233 (mt) cc_final: 0.7982 (mt) REVERT: H 909 GLN cc_start: 0.8399 (mm-40) cc_final: 0.7894 (mm-40) REVERT: H 910 ASN cc_start: 0.8208 (p0) cc_final: 0.7864 (p0) REVERT: H 916 LEU cc_start: 0.8194 (mm) cc_final: 0.7867 (mm) REVERT: H 939 LYS cc_start: 0.7599 (mppt) cc_final: 0.6726 (mppt) REVERT: H 941 GLN cc_start: 0.7685 (mm-40) cc_final: 0.7348 (mm-40) REVERT: H 971 LEU cc_start: 0.7965 (tp) cc_final: 0.7032 (tp) REVERT: H 1010 GLU cc_start: 0.7802 (pm20) cc_final: 0.7032 (pm20) REVERT: H 1016 GLU cc_start: 0.8669 (pt0) cc_final: 0.8401 (pt0) REVERT: I 137 ARG cc_start: 0.8368 (ptt90) cc_final: 0.7928 (ttp-110) REVERT: I 522 GLN cc_start: 0.7516 (tm-30) cc_final: 0.7302 (tm-30) REVERT: I 650 LYS cc_start: 0.8078 (tttt) cc_final: 0.7824 (tttt) REVERT: I 652 GLU cc_start: 0.5946 (mp0) cc_final: 0.5704 (mp0) REVERT: I 659 MET cc_start: 0.7215 (tpt) cc_final: 0.6753 (tpt) REVERT: I 679 LEU cc_start: 0.8329 (mt) cc_final: 0.8116 (mt) REVERT: I 731 PHE cc_start: 0.7690 (m-10) cc_final: 0.7394 (m-10) REVERT: I 758 LEU cc_start: 0.7840 (tp) cc_final: 0.7631 (tp) REVERT: I 774 LEU cc_start: 0.7777 (mt) cc_final: 0.7379 (mt) REVERT: I 784 CYS cc_start: 0.7948 (m) cc_final: 0.7730 (m) REVERT: I 799 GLU cc_start: 0.6910 (pp20) cc_final: 0.6641 (pp20) REVERT: I 810 PHE cc_start: 0.6726 (t80) cc_final: 0.6402 (t80) REVERT: I 814 LEU cc_start: 0.8582 (mt) cc_final: 0.8280 (mt) REVERT: I 844 LEU cc_start: 0.9013 (mp) cc_final: 0.8669 (mm) REVERT: I 858 TYR cc_start: 0.7010 (m-80) cc_final: 0.6615 (m-80) REVERT: I 871 VAL cc_start: 0.6146 (t) cc_final: 0.5891 (t) REVERT: I 874 GLU cc_start: 0.7386 (pp20) cc_final: 0.7073 (pp20) REVERT: I 882 ASN cc_start: 0.7898 (t0) cc_final: 0.7226 (t0) REVERT: I 913 HIS cc_start: 0.7696 (m90) cc_final: 0.7272 (m170) REVERT: I 935 HIS cc_start: 0.7876 (t-90) cc_final: 0.7673 (t70) REVERT: I 955 CYS cc_start: 0.8292 (m) cc_final: 0.7754 (m) REVERT: I 970 LYS cc_start: 0.7109 (pttp) cc_final: 0.4960 (pttp) REVERT: I 1002 LEU cc_start: 0.8086 (mm) cc_final: 0.7404 (mm) REVERT: I 1010 GLU cc_start: 0.7542 (pm20) cc_final: 0.6795 (pm20) REVERT: J 523 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7377 (mt-10) REVERT: J 677 LEU cc_start: 0.8577 (tp) cc_final: 0.8165 (tp) REVERT: J 679 LEU cc_start: 0.8369 (mt) cc_final: 0.7970 (mt) REVERT: J 731 PHE cc_start: 0.7781 (m-10) cc_final: 0.7577 (m-10) REVERT: J 783 CYS cc_start: 0.7632 (p) cc_final: 0.7401 (p) REVERT: J 784 CYS cc_start: 0.7888 (m) cc_final: 0.7309 (m) REVERT: J 810 PHE cc_start: 0.6675 (t80) cc_final: 0.6229 (t80) REVERT: J 820 LYS cc_start: 0.8111 (pttm) cc_final: 0.7682 (pttm) REVERT: J 826 LEU cc_start: 0.8241 (tp) cc_final: 0.7532 (tp) REVERT: J 828 LYS cc_start: 0.8391 (mmtt) cc_final: 0.7625 (mmtt) REVERT: J 844 LEU cc_start: 0.9105 (mp) cc_final: 0.8835 (mm) REVERT: J 874 GLU cc_start: 0.7487 (pp20) cc_final: 0.7236 (pp20) REVERT: J 909 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7555 (mm-40) REVERT: J 929 LEU cc_start: 0.8687 (mt) cc_final: 0.8483 (mt) REVERT: J 935 HIS cc_start: 0.7654 (t-90) cc_final: 0.7349 (t70) REVERT: J 942 MET cc_start: 0.3171 (mtt) cc_final: 0.2836 (mtt) REVERT: J 946 ASP cc_start: 0.7130 (t0) cc_final: 0.6864 (t0) REVERT: J 955 CYS cc_start: 0.8712 (m) cc_final: 0.8487 (m) REVERT: J 970 LYS cc_start: 0.7292 (pttp) cc_final: 0.6927 (pttp) REVERT: J 971 LEU cc_start: 0.7864 (tp) cc_final: 0.6847 (tp) REVERT: J 1002 LEU cc_start: 0.8276 (mm) cc_final: 0.7298 (mp) REVERT: J 1010 GLU cc_start: 0.7733 (pm20) cc_final: 0.7106 (pm20) REVERT: J 1022 LYS cc_start: 0.7696 (mppt) cc_final: 0.7160 (mppt) REVERT: K 524 PHE cc_start: 0.6457 (t80) cc_final: 0.6120 (t80) REVERT: K 530 TYR cc_start: 0.7222 (m-80) cc_final: 0.6745 (m-80) REVERT: K 562 ASN cc_start: 0.7183 (t0) cc_final: 0.6935 (t0) REVERT: K 632 LEU cc_start: 0.8701 (mm) cc_final: 0.8452 (mm) REVERT: K 653 ILE cc_start: 0.8239 (pt) cc_final: 0.8015 (pt) REVERT: K 659 MET cc_start: 0.7139 (tpt) cc_final: 0.6802 (tpt) REVERT: K 679 LEU cc_start: 0.8367 (mt) cc_final: 0.8154 (mt) REVERT: K 731 PHE cc_start: 0.7623 (m-10) cc_final: 0.7349 (m-10) REVERT: K 784 CYS cc_start: 0.8033 (m) cc_final: 0.7802 (m) REVERT: K 799 GLU cc_start: 0.7082 (pp20) cc_final: 0.6603 (pp20) REVERT: K 801 ASP cc_start: 0.7659 (t0) cc_final: 0.7413 (t0) REVERT: K 803 SER cc_start: 0.7566 (m) cc_final: 0.7269 (m) REVERT: K 814 LEU cc_start: 0.8546 (mt) cc_final: 0.8260 (mt) REVERT: K 831 LEU cc_start: 0.8409 (mp) cc_final: 0.8162 (mp) REVERT: K 854 LEU cc_start: 0.8106 (tp) cc_final: 0.7625 (tp) REVERT: K 858 TYR cc_start: 0.6933 (m-80) cc_final: 0.6710 (m-80) REVERT: K 882 ASN cc_start: 0.7701 (t0) cc_final: 0.6877 (t0) REVERT: K 884 GLN cc_start: 0.7550 (mm-40) cc_final: 0.7254 (mm-40) REVERT: K 901 LEU cc_start: 0.8132 (mt) cc_final: 0.7922 (mt) REVERT: K 935 HIS cc_start: 0.7865 (t-90) cc_final: 0.7603 (t70) REVERT: K 956 TRP cc_start: 0.7453 (t60) cc_final: 0.7224 (t60) REVERT: K 960 THR cc_start: 0.8263 (p) cc_final: 0.7950 (p) REVERT: K 983 VAL cc_start: 0.8336 (m) cc_final: 0.8027 (p) REVERT: L 373 LYS cc_start: 0.6060 (pptt) cc_final: 0.5720 (pptt) REVERT: L 376 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7000 (mm-30) REVERT: L 377 TYR cc_start: 0.6755 (t80) cc_final: 0.6542 (t80) REVERT: L 381 TYR cc_start: 0.8023 (t80) cc_final: 0.7771 (t80) REVERT: L 659 MET cc_start: 0.7261 (tpt) cc_final: 0.6987 (tpt) REVERT: L 679 LEU cc_start: 0.8471 (mt) cc_final: 0.8268 (mt) REVERT: L 731 PHE cc_start: 0.7616 (m-10) cc_final: 0.7383 (m-10) REVERT: L 758 LEU cc_start: 0.7870 (tp) cc_final: 0.7667 (tp) REVERT: L 768 ASN cc_start: 0.6434 (m-40) cc_final: 0.5931 (m110) REVERT: L 774 LEU cc_start: 0.7479 (mt) cc_final: 0.7125 (mt) REVERT: L 784 CYS cc_start: 0.8319 (m) cc_final: 0.7784 (m) REVERT: L 787 ILE cc_start: 0.8779 (pt) cc_final: 0.8404 (mt) REVERT: L 795 GLN cc_start: 0.7462 (mp-120) cc_final: 0.6938 (mp-120) REVERT: L 799 GLU cc_start: 0.6913 (pp20) cc_final: 0.6442 (pp20) REVERT: L 800 LEU cc_start: 0.8241 (tt) cc_final: 0.8017 (tt) REVERT: L 810 PHE cc_start: 0.6563 (t80) cc_final: 0.6330 (t80) REVERT: L 813 ARG cc_start: 0.8263 (mtp85) cc_final: 0.8026 (mtp180) REVERT: L 815 LEU cc_start: 0.8716 (tp) cc_final: 0.8470 (tp) REVERT: L 820 LYS cc_start: 0.8556 (pttm) cc_final: 0.8028 (pttm) REVERT: L 826 LEU cc_start: 0.8009 (tp) cc_final: 0.7239 (tp) REVERT: L 828 LYS cc_start: 0.8522 (mmtt) cc_final: 0.7690 (mmtt) REVERT: L 831 LEU cc_start: 0.8467 (mp) cc_final: 0.8245 (mp) REVERT: L 854 LEU cc_start: 0.8416 (tp) cc_final: 0.7675 (tp) REVERT: L 871 VAL cc_start: 0.5980 (t) cc_final: 0.5560 (t) REVERT: L 874 GLU cc_start: 0.7663 (pp20) cc_final: 0.7351 (pp20) REVERT: L 882 ASN cc_start: 0.7503 (t0) cc_final: 0.6815 (t0) REVERT: L 901 LEU cc_start: 0.8274 (mt) cc_final: 0.8042 (mt) REVERT: L 916 LEU cc_start: 0.8175 (mm) cc_final: 0.7800 (mm) REVERT: L 941 GLN cc_start: 0.7589 (mm-40) cc_final: 0.7369 (mm-40) REVERT: L 983 VAL cc_start: 0.8435 (m) cc_final: 0.8075 (p) REVERT: L 1010 GLU cc_start: 0.7700 (pm20) cc_final: 0.7478 (pm20) REVERT: L 1022 LYS cc_start: 0.8213 (mppt) cc_final: 0.7984 (ttmt) outliers start: 0 outliers final: 0 residues processed: 2545 average time/residue: 0.7078 time to fit residues: 3058.2445 Evaluate side-chains 2258 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2258 time to evaluate : 6.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 10.0000 chunk 727 optimal weight: 5.9990 chunk 403 optimal weight: 0.0000 chunk 248 optimal weight: 4.9990 chunk 490 optimal weight: 6.9990 chunk 388 optimal weight: 4.9990 chunk 752 optimal weight: 20.0000 chunk 291 optimal weight: 0.9980 chunk 457 optimal weight: 0.0670 chunk 560 optimal weight: 8.9990 chunk 871 optimal weight: 0.2980 overall best weight: 1.2724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 795 GLN ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 600 GLN ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 884 GLN ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 GLN ** E 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 795 GLN ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5319 moved from start: 0.1267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 78324 Z= 0.228 Angle : 0.759 10.654 105672 Z= 0.391 Chirality : 0.044 0.208 12144 Planarity : 0.005 0.058 13284 Dihedral : 6.215 26.670 10284 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 25.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.74 % Favored : 88.26 % Rotamer: Outliers : 0.15 % Allowed : 7.47 % Favored : 92.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.47 (0.08), residues: 9528 helix: -0.26 (0.08), residues: 4164 sheet: -3.07 (0.14), residues: 1152 loop : -2.65 (0.09), residues: 4212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP G 239 HIS 0.007 0.001 HIS G 935 PHE 0.025 0.001 PHE A 524 TYR 0.032 0.002 TYR I 530 ARG 0.013 0.001 ARG C1013 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2488 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 2475 time to evaluate : 6.472 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 228 LYS cc_start: 0.7838 (pptt) cc_final: 0.7560 (pptt) REVERT: A 334 LYS cc_start: 0.8542 (pttm) cc_final: 0.8142 (ptpp) REVERT: A 419 LYS cc_start: 0.7309 (mmpt) cc_final: 0.6952 (mmmt) REVERT: A 530 TYR cc_start: 0.7723 (m-80) cc_final: 0.7222 (m-80) REVERT: A 645 MET cc_start: 0.7304 (mmp) cc_final: 0.6867 (mmp) REVERT: A 652 GLU cc_start: 0.6521 (mp0) cc_final: 0.6224 (mp0) REVERT: A 659 MET cc_start: 0.7222 (tpt) cc_final: 0.6951 (tpt) REVERT: A 679 LEU cc_start: 0.8381 (mt) cc_final: 0.8005 (mt) REVERT: A 734 LEU cc_start: 0.8570 (mt) cc_final: 0.8160 (mt) REVERT: A 774 LEU cc_start: 0.7878 (mt) cc_final: 0.7494 (mt) REVERT: A 783 CYS cc_start: 0.8222 (p) cc_final: 0.7878 (p) REVERT: A 784 CYS cc_start: 0.8417 (m) cc_final: 0.7711 (m) REVERT: A 796 LYS cc_start: 0.7298 (mmmm) cc_final: 0.5664 (mmmm) REVERT: A 798 VAL cc_start: 0.8209 (m) cc_final: 0.7094 (m) REVERT: A 810 PHE cc_start: 0.6837 (t80) cc_final: 0.6219 (t80) REVERT: A 828 LYS cc_start: 0.8405 (mmtt) cc_final: 0.7603 (mmtt) REVERT: A 854 LEU cc_start: 0.8130 (tp) cc_final: 0.7548 (tp) REVERT: A 874 GLU cc_start: 0.7696 (pp20) cc_final: 0.7444 (pp20) REVERT: A 912 THR cc_start: 0.7503 (t) cc_final: 0.7064 (t) REVERT: A 935 HIS cc_start: 0.7867 (t-90) cc_final: 0.7608 (t70) REVERT: A 942 MET cc_start: 0.3419 (mtt) cc_final: 0.2984 (mtt) REVERT: A 972 ASN cc_start: 0.2957 (m-40) cc_final: 0.2258 (m-40) REVERT: A 1002 LEU cc_start: 0.8260 (mm) cc_final: 0.7463 (mm) REVERT: A 1012 LYS cc_start: 0.8480 (mmtt) cc_final: 0.7471 (mmtt) REVERT: A 1016 GLU cc_start: 0.8627 (pt0) cc_final: 0.8278 (pt0) REVERT: A 1022 LYS cc_start: 0.7763 (mppt) cc_final: 0.7304 (mppt) REVERT: B 293 ILE cc_start: 0.7736 (tp) cc_final: 0.7387 (tp) REVERT: B 381 TYR cc_start: 0.7731 (t80) cc_final: 0.7107 (t80) REVERT: B 484 ASP cc_start: 0.7644 (p0) cc_final: 0.7405 (p0) REVERT: B 524 PHE cc_start: 0.6333 (t80) cc_final: 0.6076 (t80) REVERT: B 650 LYS cc_start: 0.7984 (tttt) cc_final: 0.7752 (tttt) REVERT: B 651 ILE cc_start: 0.7984 (mm) cc_final: 0.7491 (mm) REVERT: B 652 GLU cc_start: 0.6121 (mp0) cc_final: 0.5600 (mp0) REVERT: B 659 MET cc_start: 0.7662 (tpt) cc_final: 0.7134 (tpt) REVERT: B 731 PHE cc_start: 0.7762 (m-10) cc_final: 0.7503 (m-10) REVERT: B 758 LEU cc_start: 0.8172 (tp) cc_final: 0.7823 (tp) REVERT: B 760 GLU cc_start: 0.8224 (pm20) cc_final: 0.7376 (mp0) REVERT: B 774 LEU cc_start: 0.7864 (mt) cc_final: 0.7441 (mt) REVERT: B 784 CYS cc_start: 0.8319 (m) cc_final: 0.8057 (m) REVERT: B 795 GLN cc_start: 0.7950 (mp10) cc_final: 0.7645 (mp10) REVERT: B 799 GLU cc_start: 0.7130 (pp20) cc_final: 0.6680 (pp20) REVERT: B 810 PHE cc_start: 0.6961 (t80) cc_final: 0.6552 (t80) REVERT: B 813 ARG cc_start: 0.8451 (mtp180) cc_final: 0.8154 (mtp180) REVERT: B 826 LEU cc_start: 0.8106 (tp) cc_final: 0.7223 (tp) REVERT: B 828 LYS cc_start: 0.8514 (mmtt) cc_final: 0.7783 (mmtt) REVERT: B 854 LEU cc_start: 0.8126 (tp) cc_final: 0.7428 (tp) REVERT: B 858 TYR cc_start: 0.6937 (m-80) cc_final: 0.6606 (m-80) REVERT: B 871 VAL cc_start: 0.6062 (t) cc_final: 0.5723 (t) REVERT: B 874 GLU cc_start: 0.7626 (pp20) cc_final: 0.7385 (pp20) REVERT: B 882 ASN cc_start: 0.7995 (t0) cc_final: 0.6997 (t0) REVERT: B 883 LEU cc_start: 0.8610 (tp) cc_final: 0.8387 (tp) REVERT: B 884 GLN cc_start: 0.7867 (mm-40) cc_final: 0.7664 (mm-40) REVERT: B 901 LEU cc_start: 0.8141 (mt) cc_final: 0.7894 (mt) REVERT: B 910 ASN cc_start: 0.8266 (p0) cc_final: 0.7818 (p0) REVERT: B 935 HIS cc_start: 0.7862 (t-90) cc_final: 0.7530 (t70) REVERT: B 939 LYS cc_start: 0.7883 (mppt) cc_final: 0.7368 (mppt) REVERT: B 971 LEU cc_start: 0.8196 (tp) cc_final: 0.7451 (tp) REVERT: B 1002 LEU cc_start: 0.8144 (mm) cc_final: 0.7335 (mm) REVERT: B 1012 LYS cc_start: 0.8656 (mmtt) cc_final: 0.8106 (mmtt) REVERT: C 381 TYR cc_start: 0.7883 (t80) cc_final: 0.7186 (t80) REVERT: C 484 ASP cc_start: 0.7321 (p0) cc_final: 0.7078 (p0) REVERT: C 524 PHE cc_start: 0.6173 (t80) cc_final: 0.5925 (t80) REVERT: C 653 ILE cc_start: 0.8346 (pt) cc_final: 0.8086 (pt) REVERT: C 654 ASN cc_start: 0.8251 (m110) cc_final: 0.7490 (m-40) REVERT: C 659 MET cc_start: 0.7096 (tpt) cc_final: 0.6512 (tpt) REVERT: C 679 LEU cc_start: 0.8378 (mt) cc_final: 0.8108 (mt) REVERT: C 731 PHE cc_start: 0.7705 (m-10) cc_final: 0.7363 (m-80) REVERT: C 758 LEU cc_start: 0.8097 (tp) cc_final: 0.7839 (tp) REVERT: C 768 ASN cc_start: 0.5926 (m-40) cc_final: 0.5371 (m110) REVERT: C 772 LEU cc_start: 0.8596 (tp) cc_final: 0.8379 (tp) REVERT: C 784 CYS cc_start: 0.8354 (m) cc_final: 0.8089 (m) REVERT: C 799 GLU cc_start: 0.7238 (pp20) cc_final: 0.6880 (pp20) REVERT: C 810 PHE cc_start: 0.6661 (t80) cc_final: 0.6338 (t80) REVERT: C 826 LEU cc_start: 0.7964 (tp) cc_final: 0.6314 (tp) REVERT: C 828 LYS cc_start: 0.8333 (mmtt) cc_final: 0.7598 (mmtt) REVERT: C 831 LEU cc_start: 0.8239 (mp) cc_final: 0.7847 (mp) REVERT: C 834 CYS cc_start: 0.7514 (m) cc_final: 0.7249 (m) REVERT: C 854 LEU cc_start: 0.8165 (tp) cc_final: 0.7864 (tp) REVERT: C 858 TYR cc_start: 0.6932 (m-80) cc_final: 0.6663 (m-80) REVERT: C 874 GLU cc_start: 0.7732 (pp20) cc_final: 0.7308 (pp20) REVERT: C 875 LYS cc_start: 0.7601 (mttp) cc_final: 0.7132 (mttm) REVERT: C 883 LEU cc_start: 0.8480 (tp) cc_final: 0.8159 (tp) REVERT: C 884 GLN cc_start: 0.7821 (mm110) cc_final: 0.7572 (mm110) REVERT: C 912 THR cc_start: 0.7449 (t) cc_final: 0.6995 (t) REVERT: C 913 HIS cc_start: 0.7293 (m90) cc_final: 0.7078 (m170) REVERT: C 935 HIS cc_start: 0.7734 (t-90) cc_final: 0.7382 (t70) REVERT: C 941 GLN cc_start: 0.7158 (mm-40) cc_final: 0.6823 (mm-40) REVERT: C 943 LEU cc_start: 0.8513 (tp) cc_final: 0.7771 (tp) REVERT: C 970 LYS cc_start: 0.7710 (pttp) cc_final: 0.7168 (pttp) REVERT: C 971 LEU cc_start: 0.8186 (tp) cc_final: 0.7912 (tp) REVERT: C 1010 GLU cc_start: 0.7062 (pm20) cc_final: 0.6533 (pm20) REVERT: D 137 ARG cc_start: 0.8478 (ptt90) cc_final: 0.6921 (mtm110) REVERT: D 228 LYS cc_start: 0.7831 (pptt) cc_final: 0.7616 (pptt) REVERT: D 484 ASP cc_start: 0.8067 (p0) cc_final: 0.7828 (p0) REVERT: D 651 ILE cc_start: 0.8292 (mm) cc_final: 0.7999 (mm) REVERT: D 652 GLU cc_start: 0.6466 (mp0) cc_final: 0.5950 (mp0) REVERT: D 659 MET cc_start: 0.7342 (tpt) cc_final: 0.7075 (tpt) REVERT: D 661 HIS cc_start: 0.7485 (m-70) cc_final: 0.7194 (m-70) REVERT: D 731 PHE cc_start: 0.7645 (m-10) cc_final: 0.7406 (m-10) REVERT: D 784 CYS cc_start: 0.8248 (m) cc_final: 0.7873 (m) REVERT: D 820 LYS cc_start: 0.8149 (pttm) cc_final: 0.7921 (pttm) REVERT: D 826 LEU cc_start: 0.8211 (tp) cc_final: 0.7082 (tp) REVERT: D 828 LYS cc_start: 0.8580 (mmtt) cc_final: 0.7787 (mmtt) REVERT: D 874 GLU cc_start: 0.7690 (pp20) cc_final: 0.7334 (pp20) REVERT: D 875 LYS cc_start: 0.7907 (mttp) cc_final: 0.7458 (mttm) REVERT: D 901 LEU cc_start: 0.8184 (mt) cc_final: 0.7967 (mt) REVERT: D 912 THR cc_start: 0.7353 (t) cc_final: 0.6986 (t) REVERT: D 929 LEU cc_start: 0.8594 (mt) cc_final: 0.8363 (mt) REVERT: D 935 HIS cc_start: 0.7978 (t-90) cc_final: 0.7622 (t70) REVERT: D 941 GLN cc_start: 0.7936 (mm-40) cc_final: 0.7677 (mm-40) REVERT: D 942 MET cc_start: 0.3253 (mtt) cc_final: 0.2412 (mtp) REVERT: D 970 LYS cc_start: 0.7303 (pttp) cc_final: 0.6784 (pttp) REVERT: D 983 VAL cc_start: 0.8529 (m) cc_final: 0.8179 (m) REVERT: D 1010 GLU cc_start: 0.7879 (pm20) cc_final: 0.6740 (pm20) REVERT: D 1012 LYS cc_start: 0.8582 (mmtt) cc_final: 0.7854 (mmtt) REVERT: D 1016 GLU cc_start: 0.8667 (pt0) cc_final: 0.8338 (pt0) REVERT: D 1031 ILE cc_start: 0.2566 (mm) cc_final: 0.1876 (mm) REVERT: E 484 ASP cc_start: 0.7760 (p0) cc_final: 0.7478 (p0) REVERT: E 524 PHE cc_start: 0.6459 (t80) cc_final: 0.6199 (t80) REVERT: E 530 TYR cc_start: 0.7262 (m-80) cc_final: 0.6740 (m-80) REVERT: E 645 MET cc_start: 0.7060 (mmp) cc_final: 0.6825 (mmp) REVERT: E 650 LYS cc_start: 0.8313 (tttt) cc_final: 0.7932 (tttt) REVERT: E 652 GLU cc_start: 0.6380 (mp0) cc_final: 0.5998 (mp0) REVERT: E 659 MET cc_start: 0.7651 (tpt) cc_final: 0.7094 (tpt) REVERT: E 731 PHE cc_start: 0.7741 (m-10) cc_final: 0.7524 (m-10) REVERT: E 745 LEU cc_start: 0.8567 (mt) cc_final: 0.8331 (mt) REVERT: E 748 ASN cc_start: 0.8816 (p0) cc_final: 0.8534 (p0) REVERT: E 750 LEU cc_start: 0.7299 (mm) cc_final: 0.7068 (mt) REVERT: E 795 GLN cc_start: 0.7679 (mp-120) cc_final: 0.7423 (mp10) REVERT: E 810 PHE cc_start: 0.6974 (t80) cc_final: 0.6345 (t80) REVERT: E 813 ARG cc_start: 0.8584 (mtp180) cc_final: 0.8157 (mtp180) REVERT: E 815 LEU cc_start: 0.8693 (tp) cc_final: 0.8271 (mt) REVERT: E 826 LEU cc_start: 0.7776 (tp) cc_final: 0.7128 (tp) REVERT: E 828 LYS cc_start: 0.8320 (mmtt) cc_final: 0.7350 (mmtt) REVERT: E 831 LEU cc_start: 0.8437 (mp) cc_final: 0.8084 (mp) REVERT: E 834 CYS cc_start: 0.7864 (m) cc_final: 0.7615 (m) REVERT: E 854 LEU cc_start: 0.8331 (tp) cc_final: 0.7754 (tp) REVERT: E 875 LYS cc_start: 0.7611 (mttp) cc_final: 0.7371 (mttp) REVERT: E 878 ASP cc_start: 0.5356 (p0) cc_final: 0.5030 (p0) REVERT: E 884 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7167 (mm110) REVERT: E 912 THR cc_start: 0.7281 (t) cc_final: 0.6875 (t) REVERT: E 917 ARG cc_start: 0.6792 (ttt90) cc_final: 0.6517 (mmm-85) REVERT: E 935 HIS cc_start: 0.8067 (t-90) cc_final: 0.7684 (t70) REVERT: E 970 LYS cc_start: 0.7971 (pttp) cc_final: 0.7552 (pttp) REVERT: E 971 LEU cc_start: 0.8054 (tp) cc_final: 0.6804 (tp) REVERT: E 1000 LEU cc_start: 0.6897 (tp) cc_final: 0.6643 (tp) REVERT: E 1012 LYS cc_start: 0.8548 (mmtt) cc_final: 0.7328 (mmtt) REVERT: E 1016 GLU cc_start: 0.8715 (pt0) cc_final: 0.8285 (pt0) REVERT: E 1022 LYS cc_start: 0.7903 (mppt) cc_final: 0.7668 (mppt) REVERT: E 1031 ILE cc_start: 0.2279 (mm) cc_final: 0.1562 (mm) REVERT: F 136 TYR cc_start: 0.7209 (m-80) cc_final: 0.6964 (m-80) REVERT: F 137 ARG cc_start: 0.8421 (ptt90) cc_final: 0.7952 (ttp-110) REVERT: F 523 GLU cc_start: 0.7907 (pt0) cc_final: 0.6857 (pt0) REVERT: F 530 TYR cc_start: 0.8126 (m-80) cc_final: 0.7586 (m-80) REVERT: F 635 MET cc_start: 0.8199 (ppp) cc_final: 0.7741 (tmm) REVERT: F 637 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7231 (tp30) REVERT: F 640 PHE cc_start: 0.6192 (t80) cc_final: 0.5796 (t80) REVERT: F 645 MET cc_start: 0.7085 (mmp) cc_final: 0.6680 (mmp) REVERT: F 659 MET cc_start: 0.7367 (tpt) cc_final: 0.7052 (tpt) REVERT: F 731 PHE cc_start: 0.7822 (m-10) cc_final: 0.7541 (m-10) REVERT: F 774 LEU cc_start: 0.7833 (mt) cc_final: 0.7450 (mt) REVERT: F 783 CYS cc_start: 0.7600 (p) cc_final: 0.7261 (p) REVERT: F 784 CYS cc_start: 0.8037 (m) cc_final: 0.7362 (m) REVERT: F 803 SER cc_start: 0.7652 (m) cc_final: 0.7115 (m) REVERT: F 810 PHE cc_start: 0.6743 (t80) cc_final: 0.6262 (t80) REVERT: F 854 LEU cc_start: 0.8142 (tp) cc_final: 0.7917 (tp) REVERT: F 874 GLU cc_start: 0.7545 (pp20) cc_final: 0.7262 (pp20) REVERT: F 884 GLN cc_start: 0.7710 (mm-40) cc_final: 0.7199 (mm110) REVERT: F 915 TYR cc_start: 0.7061 (m-10) cc_final: 0.6780 (m-10) REVERT: F 935 HIS cc_start: 0.7805 (t-90) cc_final: 0.7407 (t70) REVERT: F 955 CYS cc_start: 0.8809 (m) cc_final: 0.8412 (m) REVERT: F 956 TRP cc_start: 0.7417 (t60) cc_final: 0.7169 (t60) REVERT: F 969 ARG cc_start: 0.7650 (mmp-170) cc_final: 0.7348 (mmp80) REVERT: F 970 LYS cc_start: 0.7674 (pttp) cc_final: 0.7400 (pttp) REVERT: F 1002 LEU cc_start: 0.7818 (mm) cc_final: 0.7093 (mm) REVERT: F 1010 GLU cc_start: 0.8206 (pm20) cc_final: 0.7789 (pm20) REVERT: F 1012 LYS cc_start: 0.8698 (mmtt) cc_final: 0.8381 (mmtt) REVERT: F 1016 GLU cc_start: 0.8580 (pt0) cc_final: 0.8258 (pt0) REVERT: F 1022 LYS cc_start: 0.7786 (mppt) cc_final: 0.7293 (mppt) REVERT: G 270 ASP cc_start: 0.6376 (p0) cc_final: 0.6085 (p0) REVERT: G 376 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7366 (mm-30) REVERT: G 484 ASP cc_start: 0.8362 (p0) cc_final: 0.8138 (p0) REVERT: G 645 MET cc_start: 0.7115 (mmp) cc_final: 0.6713 (mmp) REVERT: G 659 MET cc_start: 0.7305 (tpt) cc_final: 0.6851 (tpt) REVERT: G 661 HIS cc_start: 0.7494 (m-70) cc_final: 0.7158 (m-70) REVERT: G 677 LEU cc_start: 0.8772 (tp) cc_final: 0.8530 (tp) REVERT: G 679 LEU cc_start: 0.8313 (mt) cc_final: 0.7879 (mt) REVERT: G 731 PHE cc_start: 0.7671 (m-10) cc_final: 0.7404 (m-10) REVERT: G 774 LEU cc_start: 0.7770 (mt) cc_final: 0.7452 (mt) REVERT: G 783 CYS cc_start: 0.8126 (p) cc_final: 0.7875 (p) REVERT: G 784 CYS cc_start: 0.8295 (m) cc_final: 0.7899 (m) REVERT: G 799 GLU cc_start: 0.7433 (pp20) cc_final: 0.6970 (pp20) REVERT: G 810 PHE cc_start: 0.6873 (t80) cc_final: 0.6379 (t80) REVERT: G 815 LEU cc_start: 0.8893 (tp) cc_final: 0.8588 (mt) REVERT: G 828 LYS cc_start: 0.8375 (mmtt) cc_final: 0.7538 (mmtt) REVERT: G 846 LEU cc_start: 0.7991 (mt) cc_final: 0.7759 (mt) REVERT: G 848 LEU cc_start: 0.8364 (tp) cc_final: 0.8097 (tp) REVERT: G 871 VAL cc_start: 0.6264 (t) cc_final: 0.5756 (t) REVERT: G 874 GLU cc_start: 0.7660 (pp20) cc_final: 0.7173 (pp20) REVERT: G 941 GLN cc_start: 0.7954 (mm-40) cc_final: 0.7514 (mm-40) REVERT: G 955 CYS cc_start: 0.8651 (m) cc_final: 0.7973 (p) REVERT: G 970 LYS cc_start: 0.7523 (pttp) cc_final: 0.7069 (pttp) REVERT: G 983 VAL cc_start: 0.8480 (m) cc_final: 0.7752 (p) REVERT: G 1010 GLU cc_start: 0.7952 (pm20) cc_final: 0.6953 (pm20) REVERT: G 1012 LYS cc_start: 0.8640 (mmtt) cc_final: 0.7575 (mmtt) REVERT: G 1016 GLU cc_start: 0.8642 (pt0) cc_final: 0.8239 (pt0) REVERT: H 228 LYS cc_start: 0.7896 (pptt) cc_final: 0.7682 (pptt) REVERT: H 524 PHE cc_start: 0.6479 (t80) cc_final: 0.6056 (t80) REVERT: H 664 SER cc_start: 0.8612 (p) cc_final: 0.8395 (p) REVERT: H 731 PHE cc_start: 0.7697 (m-10) cc_final: 0.7456 (m-10) REVERT: H 772 LEU cc_start: 0.8434 (tp) cc_final: 0.8113 (tp) REVERT: H 784 CYS cc_start: 0.8300 (m) cc_final: 0.7701 (m) REVERT: H 796 LYS cc_start: 0.8078 (tppp) cc_final: 0.7669 (tppp) REVERT: H 799 GLU cc_start: 0.7303 (pp20) cc_final: 0.6827 (pp20) REVERT: H 810 PHE cc_start: 0.7000 (t80) cc_final: 0.6442 (t80) REVERT: H 814 LEU cc_start: 0.8709 (mt) cc_final: 0.8463 (mt) REVERT: H 817 VAL cc_start: 0.8164 (m) cc_final: 0.7901 (p) REVERT: H 820 LYS cc_start: 0.8215 (pttm) cc_final: 0.7631 (pttm) REVERT: H 828 LYS cc_start: 0.8477 (mmtt) cc_final: 0.7905 (mmtt) REVERT: H 846 LEU cc_start: 0.7804 (mt) cc_final: 0.7600 (mt) REVERT: H 858 TYR cc_start: 0.7057 (m-80) cc_final: 0.6750 (m-80) REVERT: H 874 GLU cc_start: 0.7590 (pp20) cc_final: 0.7114 (tp30) REVERT: H 882 ASN cc_start: 0.8000 (t0) cc_final: 0.6977 (t0) REVERT: H 884 GLN cc_start: 0.7830 (mm-40) cc_final: 0.7283 (mm110) REVERT: H 885 LYS cc_start: 0.7812 (mttp) cc_final: 0.7556 (mttp) REVERT: H 901 LEU cc_start: 0.8141 (mt) cc_final: 0.7931 (mt) REVERT: H 909 GLN cc_start: 0.8346 (mm-40) cc_final: 0.7976 (mm-40) REVERT: H 910 ASN cc_start: 0.8147 (p0) cc_final: 0.7855 (p0) REVERT: H 916 LEU cc_start: 0.8222 (mm) cc_final: 0.7897 (mm) REVERT: H 971 LEU cc_start: 0.8178 (tp) cc_final: 0.7469 (tp) REVERT: H 1002 LEU cc_start: 0.8297 (mm) cc_final: 0.7720 (mm) REVERT: H 1010 GLU cc_start: 0.7849 (pm20) cc_final: 0.6989 (pm20) REVERT: H 1012 LYS cc_start: 0.8497 (mmtt) cc_final: 0.7576 (mmtt) REVERT: H 1016 GLU cc_start: 0.8669 (pt0) cc_final: 0.8346 (pt0) REVERT: H 1022 LYS cc_start: 0.7914 (mppt) cc_final: 0.7688 (mppt) REVERT: I 247 ASP cc_start: 0.5733 (m-30) cc_final: 0.5495 (m-30) REVERT: I 419 LYS cc_start: 0.6873 (mmpt) cc_final: 0.6447 (mmmt) REVERT: I 530 TYR cc_start: 0.7819 (m-80) cc_final: 0.7616 (m-80) REVERT: I 611 GLU cc_start: 0.7555 (tp30) cc_final: 0.6529 (tp30) REVERT: I 659 MET cc_start: 0.7363 (tpt) cc_final: 0.6879 (tpt) REVERT: I 669 LYS cc_start: 0.8521 (ptpt) cc_final: 0.8135 (ptpt) REVERT: I 731 PHE cc_start: 0.7751 (m-10) cc_final: 0.7527 (m-10) REVERT: I 771 ARG cc_start: 0.7755 (ptp90) cc_final: 0.7439 (ptp90) REVERT: I 772 LEU cc_start: 0.8563 (tp) cc_final: 0.8166 (tp) REVERT: I 784 CYS cc_start: 0.8113 (m) cc_final: 0.7670 (m) REVERT: I 796 LYS cc_start: 0.6983 (mmmm) cc_final: 0.5824 (mmmm) REVERT: I 799 GLU cc_start: 0.7071 (pp20) cc_final: 0.6804 (pp20) REVERT: I 810 PHE cc_start: 0.6824 (t80) cc_final: 0.6105 (t80) REVERT: I 814 LEU cc_start: 0.8756 (mt) cc_final: 0.8529 (mt) REVERT: I 844 LEU cc_start: 0.9014 (mp) cc_final: 0.8767 (mm) REVERT: I 858 TYR cc_start: 0.7072 (m-80) cc_final: 0.6746 (m-80) REVERT: I 874 GLU cc_start: 0.7447 (pp20) cc_final: 0.7195 (pp20) REVERT: I 882 ASN cc_start: 0.7879 (t0) cc_final: 0.7287 (t0) REVERT: I 935 HIS cc_start: 0.7985 (t-90) cc_final: 0.7735 (t70) REVERT: I 969 ARG cc_start: 0.7100 (mmp80) cc_final: 0.6863 (mmp80) REVERT: I 971 LEU cc_start: 0.8046 (tp) cc_final: 0.6692 (tp) REVERT: I 1002 LEU cc_start: 0.8268 (mm) cc_final: 0.7350 (mm) REVERT: I 1010 GLU cc_start: 0.7652 (pm20) cc_final: 0.6675 (pm20) REVERT: I 1012 LYS cc_start: 0.8417 (mmtt) cc_final: 0.7437 (mmtt) REVERT: I 1016 GLU cc_start: 0.8424 (pt0) cc_final: 0.8132 (pt0) REVERT: J 297 MET cc_start: 0.5518 (ppp) cc_final: 0.5043 (ppp) REVERT: J 513 PHE cc_start: 0.6882 (m-80) cc_final: 0.6605 (m-80) REVERT: J 523 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7378 (mt-10) REVERT: J 640 PHE cc_start: 0.6751 (t80) cc_final: 0.6486 (t80) REVERT: J 652 GLU cc_start: 0.6444 (mp0) cc_final: 0.5736 (mp0) REVERT: J 783 CYS cc_start: 0.7620 (p) cc_final: 0.7390 (p) REVERT: J 784 CYS cc_start: 0.8058 (m) cc_final: 0.7590 (m) REVERT: J 810 PHE cc_start: 0.6825 (t80) cc_final: 0.6448 (t80) REVERT: J 813 ARG cc_start: 0.8377 (ptm160) cc_final: 0.8027 (ptp-170) REVERT: J 826 LEU cc_start: 0.7902 (tp) cc_final: 0.7462 (tp) REVERT: J 832 VAL cc_start: 0.8557 (p) cc_final: 0.8335 (p) REVERT: J 874 GLU cc_start: 0.7581 (pp20) cc_final: 0.7211 (pp20) REVERT: J 909 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7644 (mm-40) REVERT: J 912 THR cc_start: 0.7461 (t) cc_final: 0.7117 (t) REVERT: J 929 LEU cc_start: 0.8757 (mt) cc_final: 0.8459 (mt) REVERT: J 935 HIS cc_start: 0.7761 (t-90) cc_final: 0.7441 (t70) REVERT: J 946 ASP cc_start: 0.7243 (t0) cc_final: 0.6986 (t0) REVERT: J 970 LYS cc_start: 0.7426 (pttp) cc_final: 0.6957 (pttp) REVERT: J 971 LEU cc_start: 0.8415 (tp) cc_final: 0.6998 (tp) REVERT: J 1002 LEU cc_start: 0.8078 (mm) cc_final: 0.7375 (mp) REVERT: J 1010 GLU cc_start: 0.7952 (pm20) cc_final: 0.7503 (pm20) REVERT: J 1012 LYS cc_start: 0.8549 (mmtt) cc_final: 0.8085 (mmtt) REVERT: J 1016 GLU cc_start: 0.8743 (pt0) cc_final: 0.8371 (pt0) REVERT: J 1022 LYS cc_start: 0.7660 (mppt) cc_final: 0.7109 (mppt) REVERT: K 280 ASN cc_start: 0.6549 (m-40) cc_final: 0.6297 (m-40) REVERT: K 413 ILE cc_start: 0.8646 (tt) cc_final: 0.8444 (tp) REVERT: K 524 PHE cc_start: 0.6478 (t80) cc_final: 0.6090 (t80) REVERT: K 530 TYR cc_start: 0.7313 (m-80) cc_final: 0.6842 (m-80) REVERT: K 650 LYS cc_start: 0.8117 (tttt) cc_final: 0.7725 (tttt) REVERT: K 652 GLU cc_start: 0.6423 (mp0) cc_final: 0.6091 (mp0) REVERT: K 659 MET cc_start: 0.7268 (tpt) cc_final: 0.6923 (tpt) REVERT: K 731 PHE cc_start: 0.7760 (m-10) cc_final: 0.7539 (m-10) REVERT: K 758 LEU cc_start: 0.8151 (tp) cc_final: 0.7810 (tp) REVERT: K 760 GLU cc_start: 0.8124 (pm20) cc_final: 0.7751 (pm20) REVERT: K 783 CYS cc_start: 0.7909 (p) cc_final: 0.7581 (p) REVERT: K 784 CYS cc_start: 0.8157 (m) cc_final: 0.7403 (m) REVERT: K 787 ILE cc_start: 0.8686 (pt) cc_final: 0.8428 (mt) REVERT: K 796 LYS cc_start: 0.7217 (mmmm) cc_final: 0.5783 (mmmm) REVERT: K 797 LEU cc_start: 0.8950 (tt) cc_final: 0.8688 (tt) REVERT: K 798 VAL cc_start: 0.8343 (m) cc_final: 0.7922 (m) REVERT: K 803 SER cc_start: 0.7978 (m) cc_final: 0.7520 (m) REVERT: K 810 PHE cc_start: 0.6962 (t80) cc_final: 0.6237 (t80) REVERT: K 813 ARG cc_start: 0.8523 (mtp180) cc_final: 0.8181 (mtp180) REVERT: K 826 LEU cc_start: 0.7696 (tp) cc_final: 0.7317 (tp) REVERT: K 848 LEU cc_start: 0.8326 (tp) cc_final: 0.8126 (tp) REVERT: K 854 LEU cc_start: 0.8058 (tp) cc_final: 0.7648 (tp) REVERT: K 882 ASN cc_start: 0.7745 (t0) cc_final: 0.6853 (t0) REVERT: K 884 GLN cc_start: 0.7607 (mm-40) cc_final: 0.7117 (mm-40) REVERT: K 935 HIS cc_start: 0.7974 (t-90) cc_final: 0.7701 (t70) REVERT: K 983 VAL cc_start: 0.8365 (m) cc_final: 0.8152 (p) REVERT: K 1010 GLU cc_start: 0.7570 (pm20) cc_final: 0.7027 (pm20) REVERT: K 1012 LYS cc_start: 0.8485 (mmtt) cc_final: 0.7556 (mmtt) REVERT: K 1016 GLU cc_start: 0.8728 (pt0) cc_final: 0.8210 (pt0) REVERT: L 132 TYR cc_start: 0.3883 (t80) cc_final: 0.2232 (t80) REVERT: L 376 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7605 (mm-30) REVERT: L 381 TYR cc_start: 0.8060 (t80) cc_final: 0.7804 (t80) REVERT: L 409 LEU cc_start: 0.6859 (mp) cc_final: 0.6490 (mt) REVERT: L 524 PHE cc_start: 0.6564 (t80) cc_final: 0.6336 (t80) REVERT: L 632 LEU cc_start: 0.8792 (mt) cc_final: 0.8473 (mt) REVERT: L 659 MET cc_start: 0.7378 (tpt) cc_final: 0.6952 (tpt) REVERT: L 675 LYS cc_start: 0.7951 (ttmm) cc_final: 0.7690 (ttmm) REVERT: L 774 LEU cc_start: 0.7580 (mt) cc_final: 0.7359 (mt) REVERT: L 783 CYS cc_start: 0.8199 (p) cc_final: 0.7939 (p) REVERT: L 784 CYS cc_start: 0.8428 (m) cc_final: 0.7998 (m) REVERT: L 799 GLU cc_start: 0.7428 (pp20) cc_final: 0.6744 (pp20) REVERT: L 802 LEU cc_start: 0.8802 (mt) cc_final: 0.8555 (mt) REVERT: L 810 PHE cc_start: 0.6845 (t80) cc_final: 0.6498 (t80) REVERT: L 813 ARG cc_start: 0.8370 (mtp85) cc_final: 0.7923 (mtp180) REVERT: L 820 LYS cc_start: 0.8450 (pttm) cc_final: 0.7996 (pttm) REVERT: L 828 LYS cc_start: 0.8590 (mmtt) cc_final: 0.7927 (mmtt) REVERT: L 854 LEU cc_start: 0.8180 (tp) cc_final: 0.7616 (tp) REVERT: L 874 GLU cc_start: 0.7734 (pp20) cc_final: 0.7077 (tm-30) REVERT: L 882 ASN cc_start: 0.7546 (t0) cc_final: 0.6823 (t0) REVERT: L 912 THR cc_start: 0.7271 (t) cc_final: 0.6838 (t) REVERT: L 935 HIS cc_start: 0.7898 (t70) cc_final: 0.7529 (t70) REVERT: L 956 TRP cc_start: 0.7360 (t60) cc_final: 0.7127 (t60) REVERT: L 971 LEU cc_start: 0.8163 (tp) cc_final: 0.7923 (tp) REVERT: L 1002 LEU cc_start: 0.8366 (mm) cc_final: 0.7696 (mp) REVERT: L 1010 GLU cc_start: 0.7837 (pm20) cc_final: 0.7214 (pm20) REVERT: L 1011 THR cc_start: 0.8834 (p) cc_final: 0.8456 (p) REVERT: L 1012 LYS cc_start: 0.8531 (mmtt) cc_final: 0.7927 (mmtt) outliers start: 13 outliers final: 9 residues processed: 2486 average time/residue: 0.7101 time to fit residues: 3007.5474 Evaluate side-chains 2273 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2264 time to evaluate : 6.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 484 optimal weight: 10.0000 chunk 270 optimal weight: 0.3980 chunk 725 optimal weight: 0.8980 chunk 593 optimal weight: 6.9990 chunk 240 optimal weight: 7.9990 chunk 873 optimal weight: 4.9990 chunk 943 optimal weight: 3.9990 chunk 777 optimal weight: 2.9990 chunk 866 optimal weight: 5.9990 chunk 297 optimal weight: 6.9990 chunk 700 optimal weight: 6.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 737 ASN A 770 GLN A 795 GLN ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 795 GLN ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 737 ASN D 795 GLN ** E 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 737 ASN ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 310 HIS ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 737 ASN ** H 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 737 ASN ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 737 ASN I 782 GLN I 909 GLN ** J 562 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 737 ASN J 795 GLN J 975 ASN ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 600 GLN ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5467 moved from start: 0.1960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 78324 Z= 0.312 Angle : 0.814 9.792 105672 Z= 0.427 Chirality : 0.046 0.266 12144 Planarity : 0.005 0.056 13284 Dihedral : 6.461 31.416 10284 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 29.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.15 % Favored : 85.85 % Rotamer: Outliers : 0.16 % Allowed : 6.12 % Favored : 93.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -2.70 (0.08), residues: 9528 helix: -0.44 (0.08), residues: 4212 sheet: -3.33 (0.13), residues: 1224 loop : -2.72 (0.09), residues: 4092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP L 239 HIS 0.010 0.001 HIS J 913 PHE 0.027 0.001 PHE F 726 TYR 0.032 0.002 TYR J 563 ARG 0.009 0.001 ARG C1013 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2548 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2534 time to evaluate : 6.452 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: A 419 LYS cc_start: 0.7295 (mmpt) cc_final: 0.6703 (mmmt) REVERT: A 484 ASP cc_start: 0.8223 (p0) cc_final: 0.8012 (p0) REVERT: A 530 TYR cc_start: 0.7675 (m-80) cc_final: 0.7121 (m-80) REVERT: A 645 MET cc_start: 0.7518 (mmp) cc_final: 0.7049 (mmp) REVERT: A 659 MET cc_start: 0.7393 (tpt) cc_final: 0.7185 (tpt) REVERT: A 679 LEU cc_start: 0.8292 (mt) cc_final: 0.7976 (mt) REVERT: A 731 PHE cc_start: 0.7900 (m-10) cc_final: 0.7628 (m-10) REVERT: A 734 LEU cc_start: 0.8616 (mt) cc_final: 0.7854 (mt) REVERT: A 781 HIS cc_start: 0.6689 (t70) cc_final: 0.5402 (t70) REVERT: A 783 CYS cc_start: 0.8218 (p) cc_final: 0.7917 (p) REVERT: A 784 CYS cc_start: 0.8379 (m) cc_final: 0.7658 (m) REVERT: A 798 VAL cc_start: 0.8332 (m) cc_final: 0.7488 (m) REVERT: A 810 PHE cc_start: 0.7112 (t80) cc_final: 0.6579 (t80) REVERT: A 813 ARG cc_start: 0.8802 (mtp180) cc_final: 0.8420 (mtp180) REVERT: A 831 LEU cc_start: 0.8625 (mp) cc_final: 0.8270 (mp) REVERT: A 834 CYS cc_start: 0.8126 (m) cc_final: 0.7883 (m) REVERT: A 854 LEU cc_start: 0.8262 (tp) cc_final: 0.7790 (tp) REVERT: A 874 GLU cc_start: 0.7904 (pp20) cc_final: 0.7485 (mm-30) REVERT: A 884 GLN cc_start: 0.7698 (mm-40) cc_final: 0.7174 (mm-40) REVERT: A 886 LEU cc_start: 0.8950 (tp) cc_final: 0.8621 (tp) REVERT: A 935 HIS cc_start: 0.8077 (t-90) cc_final: 0.7757 (t70) REVERT: A 971 LEU cc_start: 0.8115 (tp) cc_final: 0.5999 (tp) REVERT: A 1002 LEU cc_start: 0.8348 (mm) cc_final: 0.7557 (mp) REVERT: A 1012 LYS cc_start: 0.8483 (mmtt) cc_final: 0.8076 (mmtt) REVERT: A 1016 GLU cc_start: 0.8721 (pt0) cc_final: 0.8251 (pt0) REVERT: A 1022 LYS cc_start: 0.7803 (mppt) cc_final: 0.7380 (mppt) REVERT: B 228 LYS cc_start: 0.7910 (pptt) cc_final: 0.7578 (pptt) REVERT: B 381 TYR cc_start: 0.7868 (t80) cc_final: 0.7277 (t80) REVERT: B 484 ASP cc_start: 0.7766 (p0) cc_final: 0.7563 (p0) REVERT: B 650 LYS cc_start: 0.8107 (tttt) cc_final: 0.7848 (tttt) REVERT: B 651 ILE cc_start: 0.8146 (mm) cc_final: 0.7638 (mm) REVERT: B 652 GLU cc_start: 0.6429 (mp0) cc_final: 0.5809 (mp0) REVERT: B 653 ILE cc_start: 0.8395 (pt) cc_final: 0.8191 (pt) REVERT: B 654 ASN cc_start: 0.8338 (m-40) cc_final: 0.8094 (m-40) REVERT: B 659 MET cc_start: 0.7842 (tpt) cc_final: 0.7359 (tpt) REVERT: B 675 LYS cc_start: 0.7879 (tptp) cc_final: 0.7511 (mmmt) REVERT: B 769 ILE cc_start: 0.7959 (mm) cc_final: 0.7563 (mm) REVERT: B 784 CYS cc_start: 0.8391 (m) cc_final: 0.8105 (m) REVERT: B 799 GLU cc_start: 0.7244 (pp20) cc_final: 0.6708 (pp20) REVERT: B 813 ARG cc_start: 0.8536 (mtp180) cc_final: 0.8086 (mtm180) REVERT: B 828 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7739 (mmtt) REVERT: B 834 CYS cc_start: 0.7958 (m) cc_final: 0.7664 (m) REVERT: B 858 TYR cc_start: 0.6997 (m-80) cc_final: 0.6559 (m-80) REVERT: B 874 GLU cc_start: 0.7835 (pp20) cc_final: 0.7595 (pp20) REVERT: B 882 ASN cc_start: 0.8022 (t0) cc_final: 0.7107 (t0) REVERT: B 884 GLN cc_start: 0.7992 (mm-40) cc_final: 0.7742 (mm-40) REVERT: B 901 LEU cc_start: 0.8193 (mt) cc_final: 0.7976 (mt) REVERT: B 916 LEU cc_start: 0.8324 (mm) cc_final: 0.7963 (mm) REVERT: B 939 LYS cc_start: 0.8183 (mppt) cc_final: 0.7899 (mppt) REVERT: B 968 LEU cc_start: 0.8740 (pp) cc_final: 0.8326 (pp) REVERT: B 971 LEU cc_start: 0.8280 (tp) cc_final: 0.7238 (tp) REVERT: B 1010 GLU cc_start: 0.8102 (tm-30) cc_final: 0.7680 (tm-30) REVERT: C 137 ARG cc_start: 0.8158 (ptp-110) cc_final: 0.7701 (ptp-170) REVERT: C 228 LYS cc_start: 0.7883 (pptt) cc_final: 0.7621 (pptt) REVERT: C 376 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7290 (mm-30) REVERT: C 486 ARG cc_start: 0.7909 (tmm160) cc_final: 0.7641 (tmm160) REVERT: C 524 PHE cc_start: 0.6287 (t80) cc_final: 0.6031 (t80) REVERT: C 562 ASN cc_start: 0.7568 (t0) cc_final: 0.7177 (t0) REVERT: C 659 MET cc_start: 0.7736 (tpt) cc_final: 0.7043 (tpt) REVERT: C 731 PHE cc_start: 0.7816 (m-10) cc_final: 0.7440 (m-80) REVERT: C 763 GLN cc_start: 0.8475 (mt0) cc_final: 0.8149 (mt0) REVERT: C 772 LEU cc_start: 0.8672 (tp) cc_final: 0.8438 (tp) REVERT: C 784 CYS cc_start: 0.8450 (m) cc_final: 0.8213 (m) REVERT: C 799 GLU cc_start: 0.7452 (pp20) cc_final: 0.6976 (pp20) REVERT: C 813 ARG cc_start: 0.8784 (mtp180) cc_final: 0.8556 (mtp180) REVERT: C 826 LEU cc_start: 0.8157 (tp) cc_final: 0.6570 (tp) REVERT: C 831 LEU cc_start: 0.8311 (mp) cc_final: 0.7840 (mp) REVERT: C 834 CYS cc_start: 0.7659 (m) cc_final: 0.7391 (m) REVERT: C 858 TYR cc_start: 0.6980 (m-80) cc_final: 0.6356 (m-80) REVERT: C 874 GLU cc_start: 0.7969 (pp20) cc_final: 0.7465 (pp20) REVERT: C 875 LYS cc_start: 0.7816 (mttp) cc_final: 0.7228 (mttm) REVERT: C 883 LEU cc_start: 0.8549 (tp) cc_final: 0.8309 (tp) REVERT: C 884 GLN cc_start: 0.8008 (mm110) cc_final: 0.7627 (mm110) REVERT: C 912 THR cc_start: 0.7364 (t) cc_final: 0.6981 (t) REVERT: C 913 HIS cc_start: 0.8078 (m90) cc_final: 0.7015 (m90) REVERT: C 914 LEU cc_start: 0.9038 (tp) cc_final: 0.8831 (tp) REVERT: C 935 HIS cc_start: 0.7838 (t-90) cc_final: 0.7504 (t70) REVERT: C 941 GLN cc_start: 0.7218 (mm-40) cc_final: 0.6762 (mm-40) REVERT: C 943 LEU cc_start: 0.8588 (tp) cc_final: 0.7771 (tp) REVERT: C 971 LEU cc_start: 0.8257 (tp) cc_final: 0.8012 (tp) REVERT: C 1012 LYS cc_start: 0.8489 (mmtt) cc_final: 0.8005 (mmtt) REVERT: D 137 ARG cc_start: 0.8157 (ptt90) cc_final: 0.7037 (mtm110) REVERT: D 484 ASP cc_start: 0.7993 (p0) cc_final: 0.7762 (p0) REVERT: D 524 PHE cc_start: 0.6484 (t80) cc_final: 0.6256 (t80) REVERT: D 645 MET cc_start: 0.7320 (mmp) cc_final: 0.7107 (mmp) REVERT: D 650 LYS cc_start: 0.8338 (tttt) cc_final: 0.8018 (tttt) REVERT: D 651 ILE cc_start: 0.8381 (mm) cc_final: 0.7834 (mm) REVERT: D 652 GLU cc_start: 0.6566 (mp0) cc_final: 0.5975 (mp0) REVERT: D 659 MET cc_start: 0.7465 (tpt) cc_final: 0.7248 (tpt) REVERT: D 661 HIS cc_start: 0.7658 (m-70) cc_final: 0.7278 (m-70) REVERT: D 731 PHE cc_start: 0.7737 (m-10) cc_final: 0.7451 (m-10) REVERT: D 784 CYS cc_start: 0.8431 (m) cc_final: 0.8056 (m) REVERT: D 810 PHE cc_start: 0.6691 (t80) cc_final: 0.6288 (t80) REVERT: D 813 ARG cc_start: 0.8442 (mtp180) cc_final: 0.8066 (mtp180) REVERT: D 820 LYS cc_start: 0.8220 (pttm) cc_final: 0.7997 (pttm) REVERT: D 826 LEU cc_start: 0.8223 (tp) cc_final: 0.7084 (tp) REVERT: D 828 LYS cc_start: 0.8615 (mmtt) cc_final: 0.7833 (mmtt) REVERT: D 831 LEU cc_start: 0.8538 (mp) cc_final: 0.8195 (mp) REVERT: D 834 CYS cc_start: 0.7941 (m) cc_final: 0.7628 (m) REVERT: D 858 TYR cc_start: 0.7310 (m-80) cc_final: 0.7089 (m-80) REVERT: D 874 GLU cc_start: 0.7902 (pp20) cc_final: 0.7616 (pp20) REVERT: D 882 ASN cc_start: 0.8073 (t0) cc_final: 0.7853 (m-40) REVERT: D 901 LEU cc_start: 0.8131 (mt) cc_final: 0.7915 (mt) REVERT: D 916 LEU cc_start: 0.8536 (mm) cc_final: 0.8280 (mm) REVERT: D 929 LEU cc_start: 0.8615 (mt) cc_final: 0.8402 (mt) REVERT: D 935 HIS cc_start: 0.8110 (t-90) cc_final: 0.7811 (t70) REVERT: D 941 GLN cc_start: 0.7963 (mm-40) cc_final: 0.7672 (mm-40) REVERT: D 942 MET cc_start: 0.3383 (mtt) cc_final: 0.2002 (mtp) REVERT: D 969 ARG cc_start: 0.7622 (mmp80) cc_final: 0.7397 (mmp80) REVERT: D 970 LYS cc_start: 0.7428 (pttp) cc_final: 0.6839 (pttp) REVERT: D 983 VAL cc_start: 0.8597 (m) cc_final: 0.8369 (m) REVERT: D 998 GLN cc_start: 0.7128 (mp10) cc_final: 0.6896 (mp10) REVERT: D 1000 LEU cc_start: 0.7280 (tp) cc_final: 0.6951 (tp) REVERT: D 1010 GLU cc_start: 0.7764 (pm20) cc_final: 0.6709 (pm20) REVERT: D 1012 LYS cc_start: 0.8662 (mmtt) cc_final: 0.7895 (mmtt) REVERT: D 1016 GLU cc_start: 0.8785 (pt0) cc_final: 0.8446 (pt0) REVERT: E 294 LEU cc_start: 0.7070 (tp) cc_final: 0.6823 (tp) REVERT: E 484 ASP cc_start: 0.7772 (p0) cc_final: 0.7502 (p0) REVERT: E 524 PHE cc_start: 0.6560 (t80) cc_final: 0.5863 (t80) REVERT: E 530 TYR cc_start: 0.7343 (m-80) cc_final: 0.6907 (m-80) REVERT: E 562 ASN cc_start: 0.7963 (t0) cc_final: 0.7737 (t0) REVERT: E 637 GLU cc_start: 0.7759 (tm-30) cc_final: 0.6832 (tp30) REVERT: E 645 MET cc_start: 0.7245 (mmp) cc_final: 0.6911 (mmp) REVERT: E 659 MET cc_start: 0.7879 (tpt) cc_final: 0.7284 (tpt) REVERT: E 731 PHE cc_start: 0.7888 (m-10) cc_final: 0.7594 (m-10) REVERT: E 783 CYS cc_start: 0.7794 (p) cc_final: 0.7568 (p) REVERT: E 784 CYS cc_start: 0.8240 (m) cc_final: 0.8026 (m) REVERT: E 796 LYS cc_start: 0.8248 (tppp) cc_final: 0.8017 (ttmt) REVERT: E 803 SER cc_start: 0.8111 (m) cc_final: 0.7812 (m) REVERT: E 810 PHE cc_start: 0.7052 (t80) cc_final: 0.6526 (t80) REVERT: E 815 LEU cc_start: 0.8822 (tp) cc_final: 0.8505 (mt) REVERT: E 826 LEU cc_start: 0.8164 (tp) cc_final: 0.7493 (tp) REVERT: E 828 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7489 (mmtt) REVERT: E 831 LEU cc_start: 0.8488 (mp) cc_final: 0.8094 (mp) REVERT: E 834 CYS cc_start: 0.7912 (m) cc_final: 0.7582 (m) REVERT: E 854 LEU cc_start: 0.8389 (tp) cc_final: 0.7879 (tp) REVERT: E 874 GLU cc_start: 0.7850 (pp20) cc_final: 0.7637 (pp20) REVERT: E 878 ASP cc_start: 0.5840 (p0) cc_final: 0.5072 (p0) REVERT: E 884 GLN cc_start: 0.7748 (mm-40) cc_final: 0.7341 (mm110) REVERT: E 901 LEU cc_start: 0.7955 (mt) cc_final: 0.7741 (mt) REVERT: E 912 THR cc_start: 0.7209 (t) cc_final: 0.6880 (t) REVERT: E 917 ARG cc_start: 0.7093 (ttt90) cc_final: 0.6730 (mmm-85) REVERT: E 935 HIS cc_start: 0.8250 (t-90) cc_final: 0.7981 (t70) REVERT: E 941 GLN cc_start: 0.7570 (mm-40) cc_final: 0.7322 (mm-40) REVERT: E 1000 LEU cc_start: 0.7055 (tp) cc_final: 0.6734 (tp) REVERT: E 1002 LEU cc_start: 0.8488 (mm) cc_final: 0.7498 (mp) REVERT: E 1010 GLU cc_start: 0.7600 (pm20) cc_final: 0.6649 (pm20) REVERT: E 1012 LYS cc_start: 0.8552 (mmtt) cc_final: 0.7578 (mmtt) REVERT: E 1016 GLU cc_start: 0.8768 (pt0) cc_final: 0.8452 (pt0) REVERT: E 1022 LYS cc_start: 0.7980 (mppt) cc_final: 0.7695 (mppt) REVERT: E 1029 PHE cc_start: 0.6145 (t80) cc_final: 0.5840 (t80) REVERT: F 136 TYR cc_start: 0.7435 (m-80) cc_final: 0.7010 (m-80) REVERT: F 137 ARG cc_start: 0.8581 (ptt90) cc_final: 0.8349 (mtm110) REVERT: F 523 GLU cc_start: 0.8042 (pt0) cc_final: 0.7036 (pt0) REVERT: F 530 TYR cc_start: 0.8157 (m-80) cc_final: 0.7637 (m-80) REVERT: F 645 MET cc_start: 0.7254 (mmp) cc_final: 0.6913 (mmp) REVERT: F 650 LYS cc_start: 0.8152 (tttt) cc_final: 0.7754 (tttt) REVERT: F 659 MET cc_start: 0.7984 (tpt) cc_final: 0.7234 (tpt) REVERT: F 731 PHE cc_start: 0.7987 (m-10) cc_final: 0.7654 (m-10) REVERT: F 744 ASP cc_start: 0.8631 (t0) cc_final: 0.8400 (t0) REVERT: F 783 CYS cc_start: 0.7774 (p) cc_final: 0.7496 (p) REVERT: F 784 CYS cc_start: 0.8090 (m) cc_final: 0.7695 (m) REVERT: F 803 SER cc_start: 0.8143 (m) cc_final: 0.7645 (m) REVERT: F 810 PHE cc_start: 0.6929 (t80) cc_final: 0.6652 (t80) REVERT: F 820 LYS cc_start: 0.8087 (pttm) cc_final: 0.7855 (pttm) REVERT: F 826 LEU cc_start: 0.8146 (tp) cc_final: 0.7308 (tp) REVERT: F 828 LYS cc_start: 0.8527 (mmtt) cc_final: 0.7948 (mmtt) REVERT: F 831 LEU cc_start: 0.8654 (mp) cc_final: 0.8256 (mp) REVERT: F 854 LEU cc_start: 0.8232 (tp) cc_final: 0.7321 (tp) REVERT: F 874 GLU cc_start: 0.7754 (pp20) cc_final: 0.7501 (pp20) REVERT: F 882 ASN cc_start: 0.7765 (t0) cc_final: 0.6905 (t0) REVERT: F 912 THR cc_start: 0.7625 (t) cc_final: 0.7145 (t) REVERT: F 935 HIS cc_start: 0.7970 (t-90) cc_final: 0.7612 (t70) REVERT: F 956 TRP cc_start: 0.7577 (t60) cc_final: 0.7244 (t60) REVERT: F 969 ARG cc_start: 0.7478 (mmp-170) cc_final: 0.7172 (mmp80) REVERT: F 970 LYS cc_start: 0.7633 (pttp) cc_final: 0.7203 (pttp) REVERT: F 972 ASN cc_start: 0.4320 (t0) cc_final: 0.1486 (t0) REVERT: F 1002 LEU cc_start: 0.7943 (mm) cc_final: 0.7422 (mp) REVERT: F 1010 GLU cc_start: 0.7999 (pm20) cc_final: 0.7164 (pm20) REVERT: F 1022 LYS cc_start: 0.7819 (mppt) cc_final: 0.7358 (mppt) REVERT: G 484 ASP cc_start: 0.8238 (p0) cc_final: 0.7974 (p0) REVERT: G 645 MET cc_start: 0.7401 (mmp) cc_final: 0.6942 (mmp) REVERT: G 659 MET cc_start: 0.7523 (tpt) cc_final: 0.7064 (tpt) REVERT: G 661 HIS cc_start: 0.7683 (m-70) cc_final: 0.7318 (m-70) REVERT: G 675 LYS cc_start: 0.7989 (tppp) cc_final: 0.7716 (tppp) REVERT: G 677 LEU cc_start: 0.8696 (tp) cc_final: 0.8433 (tp) REVERT: G 679 LEU cc_start: 0.8289 (mt) cc_final: 0.7893 (mt) REVERT: G 731 PHE cc_start: 0.7835 (m-10) cc_final: 0.7473 (m-10) REVERT: G 781 HIS cc_start: 0.6986 (t70) cc_final: 0.5749 (t70) REVERT: G 783 CYS cc_start: 0.8107 (p) cc_final: 0.7833 (p) REVERT: G 784 CYS cc_start: 0.8344 (m) cc_final: 0.7822 (m) REVERT: G 799 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6034 (tm-30) REVERT: G 810 PHE cc_start: 0.7244 (t80) cc_final: 0.6919 (t80) REVERT: G 815 LEU cc_start: 0.8901 (tp) cc_final: 0.8559 (mt) REVERT: G 826 LEU cc_start: 0.7953 (tp) cc_final: 0.7238 (tp) REVERT: G 828 LYS cc_start: 0.8425 (mmtt) cc_final: 0.8123 (mmtt) REVERT: G 848 LEU cc_start: 0.8459 (tp) cc_final: 0.8232 (tp) REVERT: G 858 TYR cc_start: 0.7257 (m-80) cc_final: 0.7032 (m-80) REVERT: G 871 VAL cc_start: 0.6336 (t) cc_final: 0.6083 (t) REVERT: G 874 GLU cc_start: 0.7922 (pp20) cc_final: 0.7467 (pp20) REVERT: G 941 GLN cc_start: 0.7841 (mm-40) cc_final: 0.7578 (mm-40) REVERT: G 955 CYS cc_start: 0.8695 (m) cc_final: 0.8055 (p) REVERT: G 970 LYS cc_start: 0.7891 (pttp) cc_final: 0.7017 (pttp) REVERT: G 983 VAL cc_start: 0.8623 (m) cc_final: 0.8027 (p) REVERT: G 1002 LEU cc_start: 0.8408 (mm) cc_final: 0.7495 (mp) REVERT: G 1010 GLU cc_start: 0.7835 (pm20) cc_final: 0.6772 (pm20) REVERT: G 1012 LYS cc_start: 0.8684 (mmtt) cc_final: 0.7612 (mttt) REVERT: G 1016 GLU cc_start: 0.8765 (pt0) cc_final: 0.8298 (pt0) REVERT: H 228 LYS cc_start: 0.8108 (pptt) cc_final: 0.7821 (pptt) REVERT: H 419 LYS cc_start: 0.7071 (mmpt) cc_final: 0.6471 (mmmt) REVERT: H 524 PHE cc_start: 0.6457 (t80) cc_final: 0.6105 (t80) REVERT: H 651 ILE cc_start: 0.8090 (mm) cc_final: 0.7878 (mm) REVERT: H 652 GLU cc_start: 0.6293 (mp0) cc_final: 0.6027 (mp0) REVERT: H 731 PHE cc_start: 0.7795 (m-10) cc_final: 0.7464 (m-10) REVERT: H 772 LEU cc_start: 0.8538 (tp) cc_final: 0.8238 (tp) REVERT: H 784 CYS cc_start: 0.8482 (m) cc_final: 0.8037 (m) REVERT: H 799 GLU cc_start: 0.7306 (pp20) cc_final: 0.6857 (pp20) REVERT: H 810 PHE cc_start: 0.7224 (t80) cc_final: 0.6903 (t80) REVERT: H 814 LEU cc_start: 0.8754 (mt) cc_final: 0.8502 (mt) REVERT: H 828 LYS cc_start: 0.8516 (mmtt) cc_final: 0.7936 (mmtt) REVERT: H 841 CYS cc_start: 0.8590 (m) cc_final: 0.8380 (m) REVERT: H 858 TYR cc_start: 0.7057 (m-80) cc_final: 0.6720 (m-80) REVERT: H 874 GLU cc_start: 0.7774 (pp20) cc_final: 0.7298 (tp30) REVERT: H 882 ASN cc_start: 0.8058 (t0) cc_final: 0.7257 (t0) REVERT: H 884 GLN cc_start: 0.8077 (mm-40) cc_final: 0.7796 (mm110) REVERT: H 885 LYS cc_start: 0.8012 (mttp) cc_final: 0.7587 (mttp) REVERT: H 901 LEU cc_start: 0.8091 (mt) cc_final: 0.7844 (mt) REVERT: H 909 GLN cc_start: 0.8319 (mm-40) cc_final: 0.7927 (mm-40) REVERT: H 916 LEU cc_start: 0.8342 (mm) cc_final: 0.8029 (mm) REVERT: H 956 TRP cc_start: 0.7500 (t60) cc_final: 0.7253 (t60) REVERT: H 971 LEU cc_start: 0.8210 (tp) cc_final: 0.7339 (tp) REVERT: H 998 GLN cc_start: 0.6946 (mp10) cc_final: 0.6685 (mp10) REVERT: H 1010 GLU cc_start: 0.7713 (pm20) cc_final: 0.7088 (pm20) REVERT: H 1012 LYS cc_start: 0.8588 (mmtt) cc_final: 0.7272 (mmtm) REVERT: H 1022 LYS cc_start: 0.7970 (mppt) cc_final: 0.7759 (mppt) REVERT: I 256 HIS cc_start: 0.6813 (t-90) cc_final: 0.6549 (t-90) REVERT: I 389 ARG cc_start: 0.6415 (ptp90) cc_final: 0.5708 (ptp90) REVERT: I 611 GLU cc_start: 0.7378 (tp30) cc_final: 0.6949 (tp30) REVERT: I 645 MET cc_start: 0.7608 (mmp) cc_final: 0.7398 (mmp) REVERT: I 654 ASN cc_start: 0.8317 (m-40) cc_final: 0.8010 (m-40) REVERT: I 658 ARG cc_start: 0.7551 (mmp80) cc_final: 0.7305 (mmp80) REVERT: I 659 MET cc_start: 0.7802 (tpt) cc_final: 0.7306 (tpt) REVERT: I 669 LYS cc_start: 0.8644 (ptpt) cc_final: 0.8291 (ptpt) REVERT: I 731 PHE cc_start: 0.7814 (m-10) cc_final: 0.7533 (m-10) REVERT: I 771 ARG cc_start: 0.7814 (ptp90) cc_final: 0.7604 (ptp90) REVERT: I 772 LEU cc_start: 0.8641 (tp) cc_final: 0.8283 (tp) REVERT: I 783 CYS cc_start: 0.7832 (p) cc_final: 0.7433 (p) REVERT: I 784 CYS cc_start: 0.8295 (m) cc_final: 0.7687 (m) REVERT: I 796 LYS cc_start: 0.6870 (mmmm) cc_final: 0.5614 (mmmm) REVERT: I 799 GLU cc_start: 0.7090 (pp20) cc_final: 0.6693 (pp20) REVERT: I 810 PHE cc_start: 0.7199 (t80) cc_final: 0.6409 (t80) REVERT: I 813 ARG cc_start: 0.8469 (mtm180) cc_final: 0.8258 (mtp180) REVERT: I 814 LEU cc_start: 0.8841 (mt) cc_final: 0.8616 (mt) REVERT: I 828 LYS cc_start: 0.8338 (mmtt) cc_final: 0.7573 (mmtt) REVERT: I 831 LEU cc_start: 0.8649 (mp) cc_final: 0.8309 (mp) REVERT: I 834 CYS cc_start: 0.7792 (m) cc_final: 0.7563 (m) REVERT: I 844 LEU cc_start: 0.9026 (mp) cc_final: 0.8793 (mm) REVERT: I 848 LEU cc_start: 0.8479 (tp) cc_final: 0.8276 (tp) REVERT: I 858 TYR cc_start: 0.7114 (m-80) cc_final: 0.6700 (m-80) REVERT: I 874 GLU cc_start: 0.7703 (pp20) cc_final: 0.7311 (pp20) REVERT: I 875 LYS cc_start: 0.8029 (mttm) cc_final: 0.7410 (mttm) REVERT: I 882 ASN cc_start: 0.7981 (t0) cc_final: 0.7318 (t0) REVERT: I 901 LEU cc_start: 0.8058 (mt) cc_final: 0.7801 (mt) REVERT: I 929 LEU cc_start: 0.8656 (mt) cc_final: 0.8445 (mt) REVERT: I 935 HIS cc_start: 0.8078 (t-90) cc_final: 0.7841 (t70) REVERT: I 983 VAL cc_start: 0.8569 (m) cc_final: 0.8089 (p) REVERT: I 1010 GLU cc_start: 0.7426 (pm20) cc_final: 0.6517 (pm20) REVERT: I 1016 GLU cc_start: 0.8577 (pt0) cc_final: 0.8165 (pt0) REVERT: I 1022 LYS cc_start: 0.7642 (mppt) cc_final: 0.7171 (mppt) REVERT: J 513 PHE cc_start: 0.6957 (m-80) cc_final: 0.6596 (m-80) REVERT: J 523 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7459 (mt-10) REVERT: J 608 LYS cc_start: 0.8526 (mppt) cc_final: 0.8252 (mmtt) REVERT: J 652 GLU cc_start: 0.6320 (mp0) cc_final: 0.6003 (mp0) REVERT: J 731 PHE cc_start: 0.7955 (m-10) cc_final: 0.7742 (m-10) REVERT: J 774 LEU cc_start: 0.7978 (mt) cc_final: 0.7777 (mt) REVERT: J 784 CYS cc_start: 0.8304 (m) cc_final: 0.7667 (m) REVERT: J 810 PHE cc_start: 0.6841 (t80) cc_final: 0.6509 (t80) REVERT: J 813 ARG cc_start: 0.8547 (ptm160) cc_final: 0.8109 (ptm160) REVERT: J 814 LEU cc_start: 0.9016 (mt) cc_final: 0.8755 (mt) REVERT: J 826 LEU cc_start: 0.7976 (tp) cc_final: 0.7758 (tp) REVERT: J 834 CYS cc_start: 0.8099 (m) cc_final: 0.7708 (m) REVERT: J 846 LEU cc_start: 0.7996 (mt) cc_final: 0.7781 (mt) REVERT: J 874 GLU cc_start: 0.7825 (pp20) cc_final: 0.7437 (pp20) REVERT: J 884 GLN cc_start: 0.7796 (mm-40) cc_final: 0.7448 (mm-40) REVERT: J 912 THR cc_start: 0.7492 (t) cc_final: 0.7138 (t) REVERT: J 914 LEU cc_start: 0.8801 (tp) cc_final: 0.8544 (tp) REVERT: J 917 ARG cc_start: 0.7360 (ttt180) cc_final: 0.7049 (ttt-90) REVERT: J 929 LEU cc_start: 0.8747 (mt) cc_final: 0.8461 (mt) REVERT: J 935 HIS cc_start: 0.7826 (t-90) cc_final: 0.7487 (t70) REVERT: J 942 MET cc_start: 0.3283 (mtt) cc_final: 0.3031 (mtt) REVERT: J 955 CYS cc_start: 0.8760 (m) cc_final: 0.8479 (m) REVERT: J 970 LYS cc_start: 0.7936 (pttp) cc_final: 0.7346 (pttp) REVERT: J 1000 LEU cc_start: 0.7155 (tp) cc_final: 0.6861 (tp) REVERT: J 1002 LEU cc_start: 0.7943 (mm) cc_final: 0.7125 (mp) REVERT: J 1010 GLU cc_start: 0.7963 (pm20) cc_final: 0.7353 (pm20) REVERT: J 1012 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8315 (mmtt) REVERT: J 1016 GLU cc_start: 0.8865 (pt0) cc_final: 0.8511 (pt0) REVERT: J 1022 LYS cc_start: 0.7719 (mppt) cc_final: 0.7269 (mppt) REVERT: K 228 LYS cc_start: 0.8027 (pptt) cc_final: 0.7815 (pptt) REVERT: K 280 ASN cc_start: 0.6786 (m-40) cc_final: 0.6545 (m110) REVERT: K 524 PHE cc_start: 0.6609 (t80) cc_final: 0.6179 (t80) REVERT: K 530 TYR cc_start: 0.7375 (m-80) cc_final: 0.6548 (m-80) REVERT: K 637 GLU cc_start: 0.7632 (tm-30) cc_final: 0.6752 (tt0) REVERT: K 650 LYS cc_start: 0.8220 (tttt) cc_final: 0.7593 (tttt) REVERT: K 652 GLU cc_start: 0.6501 (mp0) cc_final: 0.6246 (mp0) REVERT: K 659 MET cc_start: 0.7786 (tpt) cc_final: 0.7276 (tpt) REVERT: K 731 PHE cc_start: 0.7832 (m-10) cc_final: 0.7503 (m-10) REVERT: K 783 CYS cc_start: 0.7824 (p) cc_final: 0.7532 (p) REVERT: K 784 CYS cc_start: 0.8308 (m) cc_final: 0.7436 (m) REVERT: K 787 ILE cc_start: 0.8705 (pt) cc_final: 0.8435 (mt) REVERT: K 803 SER cc_start: 0.8198 (m) cc_final: 0.7821 (m) REVERT: K 810 PHE cc_start: 0.7308 (t80) cc_final: 0.6670 (t80) REVERT: K 813 ARG cc_start: 0.8610 (mtp180) cc_final: 0.8392 (mtp180) REVERT: K 831 LEU cc_start: 0.8487 (mp) cc_final: 0.8114 (mp) REVERT: K 834 CYS cc_start: 0.7888 (m) cc_final: 0.7540 (m) REVERT: K 848 LEU cc_start: 0.8454 (tp) cc_final: 0.8239 (tp) REVERT: K 854 LEU cc_start: 0.8107 (tp) cc_final: 0.7853 (tp) REVERT: K 882 ASN cc_start: 0.7838 (t0) cc_final: 0.7578 (m-40) REVERT: K 884 GLN cc_start: 0.7819 (mm-40) cc_final: 0.7454 (mm-40) REVERT: K 901 LEU cc_start: 0.8164 (mt) cc_final: 0.7952 (mt) REVERT: K 935 HIS cc_start: 0.8033 (t-90) cc_final: 0.7674 (t70) REVERT: K 983 VAL cc_start: 0.8755 (m) cc_final: 0.8394 (p) REVERT: K 1012 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8377 (mmtt) REVERT: L 132 TYR cc_start: 0.4137 (t80) cc_final: 0.1960 (t80) REVERT: L 234 LYS cc_start: 0.7856 (mttt) cc_final: 0.7519 (mttp) REVERT: L 376 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7621 (mm-30) REVERT: L 524 PHE cc_start: 0.6573 (t80) cc_final: 0.6190 (t80) REVERT: L 632 LEU cc_start: 0.8796 (mt) cc_final: 0.8461 (mt) REVERT: L 650 LYS cc_start: 0.8172 (tttt) cc_final: 0.7603 (tttt) REVERT: L 651 ILE cc_start: 0.8353 (mm) cc_final: 0.7978 (mm) REVERT: L 652 GLU cc_start: 0.6434 (mp0) cc_final: 0.5928 (mp0) REVERT: L 659 MET cc_start: 0.7895 (tpt) cc_final: 0.7306 (tpt) REVERT: L 731 PHE cc_start: 0.7809 (m-10) cc_final: 0.7559 (m-10) REVERT: L 774 LEU cc_start: 0.7966 (mt) cc_final: 0.7731 (mt) REVERT: L 783 CYS cc_start: 0.8154 (p) cc_final: 0.7792 (p) REVERT: L 784 CYS cc_start: 0.8536 (m) cc_final: 0.8028 (m) REVERT: L 799 GLU cc_start: 0.7437 (pp20) cc_final: 0.6700 (pp20) REVERT: L 801 ASP cc_start: 0.7773 (t0) cc_final: 0.7454 (t70) REVERT: L 802 LEU cc_start: 0.8833 (mt) cc_final: 0.8591 (mt) REVERT: L 810 PHE cc_start: 0.7107 (t80) cc_final: 0.6892 (t80) REVERT: L 813 ARG cc_start: 0.8492 (mtp85) cc_final: 0.8198 (mtm180) REVERT: L 826 LEU cc_start: 0.7844 (tp) cc_final: 0.7412 (tp) REVERT: L 828 LYS cc_start: 0.8559 (mmtt) cc_final: 0.8008 (mmtt) REVERT: L 831 LEU cc_start: 0.8482 (mp) cc_final: 0.8148 (mp) REVERT: L 834 CYS cc_start: 0.7921 (m) cc_final: 0.7466 (m) REVERT: L 854 LEU cc_start: 0.8113 (tp) cc_final: 0.7737 (tp) REVERT: L 874 GLU cc_start: 0.7916 (pp20) cc_final: 0.7338 (tm-30) REVERT: L 882 ASN cc_start: 0.7619 (t0) cc_final: 0.6945 (t0) REVERT: L 901 LEU cc_start: 0.8300 (mt) cc_final: 0.8058 (mt) REVERT: L 935 HIS cc_start: 0.7847 (t70) cc_final: 0.7432 (t70) REVERT: L 946 ASP cc_start: 0.7532 (t0) cc_final: 0.7250 (t0) REVERT: L 1002 LEU cc_start: 0.8260 (mm) cc_final: 0.7859 (mp) REVERT: L 1012 LYS cc_start: 0.8627 (mmtt) cc_final: 0.8155 (mmtt) outliers start: 14 outliers final: 3 residues processed: 2545 average time/residue: 0.7093 time to fit residues: 3085.2884 Evaluate side-chains 2347 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2344 time to evaluate : 6.502 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 862 optimal weight: 0.9990 chunk 656 optimal weight: 4.9990 chunk 453 optimal weight: 2.9990 chunk 96 optimal weight: 7.9990 chunk 416 optimal weight: 5.9990 chunk 586 optimal weight: 30.0000 chunk 876 optimal weight: 0.7980 chunk 927 optimal weight: 0.6980 chunk 457 optimal weight: 4.9990 chunk 830 optimal weight: 7.9990 chunk 250 optimal weight: 0.0020 overall best weight: 1.0992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 795 GLN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 890 ASN ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 647 HIS ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 768 ASN C 795 GLN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 737 ASN ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 782 GLN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 909 GLN ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 737 ASN ** K 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 600 GLN ** L 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 737 ASN L 795 GLN ** L 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5323 moved from start: 0.2210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 78324 Z= 0.216 Angle : 0.753 8.565 105672 Z= 0.382 Chirality : 0.044 0.292 12144 Planarity : 0.004 0.077 13284 Dihedral : 6.204 54.990 10284 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 25.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.95 % Favored : 88.05 % Rotamer: Outliers : 0.03 % Allowed : 3.82 % Favored : 96.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.42 (0.08), residues: 9528 helix: -0.16 (0.08), residues: 4176 sheet: -3.09 (0.13), residues: 1260 loop : -2.64 (0.09), residues: 4092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP F 239 HIS 0.012 0.001 HIS L 139 PHE 0.032 0.001 PHE I 524 TYR 0.023 0.002 TYR J 530 ARG 0.024 0.001 ARG L 143 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2505 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2502 time to evaluate : 7.321 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: A 137 ARG cc_start: 0.8473 (ptt90) cc_final: 0.8082 (ttp-110) REVERT: A 486 ARG cc_start: 0.8118 (tmm160) cc_final: 0.7889 (tmm160) REVERT: A 645 MET cc_start: 0.7337 (mmp) cc_final: 0.6844 (mmp) REVERT: A 650 LYS cc_start: 0.8367 (tttt) cc_final: 0.8087 (tttt) REVERT: A 652 GLU cc_start: 0.6353 (mp0) cc_final: 0.5947 (mp0) REVERT: A 659 MET cc_start: 0.7590 (tpt) cc_final: 0.6826 (tpt) REVERT: A 679 LEU cc_start: 0.8273 (mt) cc_final: 0.7845 (mt) REVERT: A 781 HIS cc_start: 0.6433 (t70) cc_final: 0.5315 (t70) REVERT: A 784 CYS cc_start: 0.8335 (m) cc_final: 0.7677 (m) REVERT: A 796 LYS cc_start: 0.7189 (mmmm) cc_final: 0.5557 (mmmm) REVERT: A 797 LEU cc_start: 0.8497 (mm) cc_final: 0.8256 (mm) REVERT: A 798 VAL cc_start: 0.8377 (m) cc_final: 0.7607 (m) REVERT: A 810 PHE cc_start: 0.6788 (t80) cc_final: 0.6058 (t80) REVERT: A 813 ARG cc_start: 0.8630 (mtp180) cc_final: 0.8368 (mtp180) REVERT: A 814 LEU cc_start: 0.8837 (mt) cc_final: 0.8619 (mt) REVERT: A 831 LEU cc_start: 0.8619 (mp) cc_final: 0.8300 (mp) REVERT: A 834 CYS cc_start: 0.8189 (m) cc_final: 0.7969 (m) REVERT: A 854 LEU cc_start: 0.8296 (tp) cc_final: 0.7679 (tp) REVERT: A 875 LYS cc_start: 0.7761 (mttp) cc_final: 0.7201 (mttp) REVERT: A 884 GLN cc_start: 0.7497 (mm-40) cc_final: 0.7078 (mm-40) REVERT: A 935 HIS cc_start: 0.7989 (t-90) cc_final: 0.7640 (t70) REVERT: A 941 GLN cc_start: 0.7748 (mm-40) cc_final: 0.7546 (mm110) REVERT: A 942 MET cc_start: 0.3042 (mtt) cc_final: 0.2502 (mtt) REVERT: A 943 LEU cc_start: 0.8399 (tp) cc_final: 0.7916 (tp) REVERT: A 970 LYS cc_start: 0.6276 (pttm) cc_final: 0.5664 (pttm) REVERT: A 971 LEU cc_start: 0.7990 (tp) cc_final: 0.6009 (tp) REVERT: A 975 ASN cc_start: 0.8026 (m-40) cc_final: 0.7768 (m-40) REVERT: A 984 VAL cc_start: 0.6408 (t) cc_final: 0.6141 (t) REVERT: A 1002 LEU cc_start: 0.8389 (mm) cc_final: 0.7554 (mp) REVERT: A 1010 GLU cc_start: 0.7673 (pm20) cc_final: 0.7100 (pm20) REVERT: A 1012 LYS cc_start: 0.8420 (mmtt) cc_final: 0.7416 (mttt) REVERT: A 1016 GLU cc_start: 0.8536 (pt0) cc_final: 0.8152 (pt0) REVERT: A 1022 LYS cc_start: 0.7731 (mppt) cc_final: 0.7316 (mppt) REVERT: B 419 LYS cc_start: 0.8019 (mmmt) cc_final: 0.7543 (mmtm) REVERT: B 484 ASP cc_start: 0.7728 (p0) cc_final: 0.7518 (p0) REVERT: B 572 ILE cc_start: 0.8343 (pt) cc_final: 0.8017 (pt) REVERT: B 650 LYS cc_start: 0.8009 (tttt) cc_final: 0.7408 (tttt) REVERT: B 651 ILE cc_start: 0.8113 (mm) cc_final: 0.7674 (mm) REVERT: B 652 GLU cc_start: 0.6304 (mp0) cc_final: 0.5367 (mp0) REVERT: B 659 MET cc_start: 0.7770 (tpt) cc_final: 0.7196 (tpt) REVERT: B 784 CYS cc_start: 0.8271 (m) cc_final: 0.8039 (m) REVERT: B 799 GLU cc_start: 0.7096 (pp20) cc_final: 0.6536 (pp20) REVERT: B 810 PHE cc_start: 0.6788 (t80) cc_final: 0.6361 (t80) REVERT: B 813 ARG cc_start: 0.8344 (mtp180) cc_final: 0.7919 (mtp180) REVERT: B 814 LEU cc_start: 0.8664 (mt) cc_final: 0.8421 (mt) REVERT: B 828 LYS cc_start: 0.8449 (mmtt) cc_final: 0.7841 (mmtt) REVERT: B 834 CYS cc_start: 0.8063 (m) cc_final: 0.7588 (m) REVERT: B 854 LEU cc_start: 0.8118 (tp) cc_final: 0.7683 (tp) REVERT: B 858 TYR cc_start: 0.6855 (m-80) cc_final: 0.6496 (m-80) REVERT: B 875 LYS cc_start: 0.7971 (mttp) cc_final: 0.7344 (mttp) REVERT: B 884 GLN cc_start: 0.7858 (mm-40) cc_final: 0.7566 (mm-40) REVERT: B 901 LEU cc_start: 0.8150 (mt) cc_final: 0.7934 (mt) REVERT: B 935 HIS cc_start: 0.7987 (t-90) cc_final: 0.7654 (t70) REVERT: B 937 ASP cc_start: 0.6789 (m-30) cc_final: 0.6494 (m-30) REVERT: B 939 LYS cc_start: 0.8132 (mppt) cc_final: 0.7394 (mppt) REVERT: B 941 GLN cc_start: 0.7981 (mm-40) cc_final: 0.7602 (mm-40) REVERT: B 942 MET cc_start: 0.3246 (mtt) cc_final: 0.2534 (mtt) REVERT: B 971 LEU cc_start: 0.8273 (tp) cc_final: 0.7311 (tp) REVERT: B 989 VAL cc_start: 0.8519 (p) cc_final: 0.8210 (m) REVERT: B 1010 GLU cc_start: 0.7971 (tm-30) cc_final: 0.7441 (tm-30) REVERT: B 1012 LYS cc_start: 0.8564 (mmtt) cc_final: 0.8135 (mmtt) REVERT: C 295 PHE cc_start: 0.5447 (m-80) cc_final: 0.5237 (m-10) REVERT: C 376 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7251 (mm-30) REVERT: C 524 PHE cc_start: 0.6148 (t80) cc_final: 0.5859 (t80) REVERT: C 562 ASN cc_start: 0.7622 (t0) cc_final: 0.7230 (t0) REVERT: C 659 MET cc_start: 0.7602 (tpt) cc_final: 0.6849 (tpt) REVERT: C 731 PHE cc_start: 0.7643 (m-10) cc_final: 0.7321 (m-10) REVERT: C 771 ARG cc_start: 0.7631 (ptp90) cc_final: 0.7326 (ptp-110) REVERT: C 772 LEU cc_start: 0.8605 (tp) cc_final: 0.8344 (tp) REVERT: C 774 LEU cc_start: 0.7680 (mt) cc_final: 0.7256 (mt) REVERT: C 799 GLU cc_start: 0.7256 (pp20) cc_final: 0.6892 (pp20) REVERT: C 810 PHE cc_start: 0.6526 (t80) cc_final: 0.6302 (t80) REVERT: C 813 ARG cc_start: 0.8798 (mtp180) cc_final: 0.8145 (mtp180) REVERT: C 826 LEU cc_start: 0.8068 (tp) cc_final: 0.6295 (tp) REVERT: C 828 LYS cc_start: 0.8343 (mttm) cc_final: 0.8032 (mttm) REVERT: C 831 LEU cc_start: 0.8327 (mp) cc_final: 0.7938 (mp) REVERT: C 834 CYS cc_start: 0.7788 (m) cc_final: 0.7391 (m) REVERT: C 844 LEU cc_start: 0.8882 (mt) cc_final: 0.8651 (mm) REVERT: C 858 TYR cc_start: 0.6852 (m-80) cc_final: 0.6472 (m-80) REVERT: C 874 GLU cc_start: 0.7807 (pp20) cc_final: 0.7371 (pp20) REVERT: C 875 LYS cc_start: 0.7597 (mttp) cc_final: 0.7029 (mttm) REVERT: C 883 LEU cc_start: 0.8419 (tp) cc_final: 0.8205 (tp) REVERT: C 884 GLN cc_start: 0.7935 (mm110) cc_final: 0.7541 (mm110) REVERT: C 901 LEU cc_start: 0.7822 (mt) cc_final: 0.7601 (mt) REVERT: C 905 LEU cc_start: 0.8276 (tp) cc_final: 0.7948 (tp) REVERT: C 912 THR cc_start: 0.7291 (t) cc_final: 0.7049 (t) REVERT: C 935 HIS cc_start: 0.7736 (t-90) cc_final: 0.7412 (t70) REVERT: C 969 ARG cc_start: 0.7252 (mmp80) cc_final: 0.6852 (mmp-170) REVERT: C 1012 LYS cc_start: 0.8455 (mmtt) cc_final: 0.7935 (mmtt) REVERT: D 137 ARG cc_start: 0.8117 (ptt90) cc_final: 0.6644 (mtm110) REVERT: D 484 ASP cc_start: 0.8013 (p0) cc_final: 0.7741 (p0) REVERT: D 650 LYS cc_start: 0.8241 (tttt) cc_final: 0.7545 (tttt) REVERT: D 652 GLU cc_start: 0.6483 (mp0) cc_final: 0.5944 (mp0) REVERT: D 659 MET cc_start: 0.7735 (tpt) cc_final: 0.7060 (tpt) REVERT: D 661 HIS cc_start: 0.7525 (m-70) cc_final: 0.7215 (m-70) REVERT: D 731 PHE cc_start: 0.7619 (m-10) cc_final: 0.7407 (m-10) REVERT: D 758 LEU cc_start: 0.7959 (tp) cc_final: 0.7754 (tp) REVERT: D 782 GLN cc_start: 0.3787 (mm-40) cc_final: 0.3584 (mm-40) REVERT: D 784 CYS cc_start: 0.8314 (m) cc_final: 0.8065 (m) REVERT: D 810 PHE cc_start: 0.6547 (t80) cc_final: 0.5913 (t80) REVERT: D 813 ARG cc_start: 0.8305 (mtp180) cc_final: 0.7932 (mtp180) REVERT: D 815 LEU cc_start: 0.8749 (tp) cc_final: 0.8512 (tp) REVERT: D 826 LEU cc_start: 0.8233 (tp) cc_final: 0.7020 (tp) REVERT: D 828 LYS cc_start: 0.8541 (mmtt) cc_final: 0.7629 (mmtt) REVERT: D 858 TYR cc_start: 0.7084 (m-80) cc_final: 0.6848 (m-80) REVERT: D 874 GLU cc_start: 0.7748 (pp20) cc_final: 0.7472 (tp30) REVERT: D 875 LYS cc_start: 0.7864 (mttp) cc_final: 0.7481 (mttp) REVERT: D 913 HIS cc_start: 0.7860 (m90) cc_final: 0.7025 (m90) REVERT: D 935 HIS cc_start: 0.8107 (t-90) cc_final: 0.7765 (t70) REVERT: D 937 ASP cc_start: 0.5887 (t0) cc_final: 0.5637 (t0) REVERT: D 941 GLN cc_start: 0.7886 (mm-40) cc_final: 0.7546 (mm-40) REVERT: D 942 MET cc_start: 0.3166 (mtt) cc_final: 0.1801 (mtp) REVERT: D 969 ARG cc_start: 0.7639 (mmp80) cc_final: 0.7292 (mmp80) REVERT: D 970 LYS cc_start: 0.7322 (pttp) cc_final: 0.6767 (pttp) REVERT: D 983 VAL cc_start: 0.8486 (m) cc_final: 0.8245 (m) REVERT: D 1002 LEU cc_start: 0.8342 (mm) cc_final: 0.8080 (mp) REVERT: D 1010 GLU cc_start: 0.7666 (pm20) cc_final: 0.6661 (pm20) REVERT: D 1012 LYS cc_start: 0.8715 (mmtt) cc_final: 0.7893 (mttt) REVERT: E 484 ASP cc_start: 0.7742 (p0) cc_final: 0.7468 (p0) REVERT: E 524 PHE cc_start: 0.6423 (t80) cc_final: 0.5925 (t80) REVERT: E 645 MET cc_start: 0.7062 (mmp) cc_final: 0.6598 (mmp) REVERT: E 650 LYS cc_start: 0.8440 (tttp) cc_final: 0.8234 (tttp) REVERT: E 659 MET cc_start: 0.7758 (tpt) cc_final: 0.7072 (tpt) REVERT: E 731 PHE cc_start: 0.7726 (m-10) cc_final: 0.7397 (m-10) REVERT: E 783 CYS cc_start: 0.7619 (p) cc_final: 0.7408 (p) REVERT: E 784 CYS cc_start: 0.8187 (m) cc_final: 0.7782 (m) REVERT: E 796 LYS cc_start: 0.8172 (tppp) cc_final: 0.7907 (ttmt) REVERT: E 799 GLU cc_start: 0.7285 (pp20) cc_final: 0.6838 (pp20) REVERT: E 803 SER cc_start: 0.7673 (m) cc_final: 0.7178 (m) REVERT: E 810 PHE cc_start: 0.6382 (t80) cc_final: 0.5912 (t80) REVERT: E 813 ARG cc_start: 0.8499 (mtp180) cc_final: 0.8108 (mtp180) REVERT: E 814 LEU cc_start: 0.8660 (mt) cc_final: 0.8369 (mt) REVERT: E 815 LEU cc_start: 0.8785 (tp) cc_final: 0.8355 (mt) REVERT: E 820 LYS cc_start: 0.8208 (pttm) cc_final: 0.7944 (pttm) REVERT: E 826 LEU cc_start: 0.8183 (tp) cc_final: 0.7117 (tp) REVERT: E 828 LYS cc_start: 0.8322 (mmtt) cc_final: 0.7800 (mttt) REVERT: E 831 LEU cc_start: 0.8493 (mp) cc_final: 0.8094 (mp) REVERT: E 834 CYS cc_start: 0.8154 (m) cc_final: 0.7729 (m) REVERT: E 854 LEU cc_start: 0.8407 (tp) cc_final: 0.7878 (tp) REVERT: E 874 GLU cc_start: 0.7768 (pp20) cc_final: 0.7494 (pp20) REVERT: E 875 LYS cc_start: 0.7842 (mttp) cc_final: 0.7068 (mttp) REVERT: E 878 ASP cc_start: 0.5354 (p0) cc_final: 0.4758 (p0) REVERT: E 884 GLN cc_start: 0.7634 (mm-40) cc_final: 0.7102 (mm110) REVERT: E 901 LEU cc_start: 0.7876 (mt) cc_final: 0.7667 (mt) REVERT: E 917 ARG cc_start: 0.7007 (ttt90) cc_final: 0.6704 (mmm-85) REVERT: E 935 HIS cc_start: 0.8151 (t-90) cc_final: 0.7852 (t70) REVERT: E 1000 LEU cc_start: 0.7215 (tp) cc_final: 0.6816 (tp) REVERT: E 1012 LYS cc_start: 0.8506 (mmtt) cc_final: 0.7812 (mttt) REVERT: E 1016 GLU cc_start: 0.8679 (pt0) cc_final: 0.8347 (pt0) REVERT: E 1022 LYS cc_start: 0.7918 (mppt) cc_final: 0.7672 (mppt) REVERT: E 1031 ILE cc_start: 0.2015 (mm) cc_final: 0.1744 (mm) REVERT: F 137 ARG cc_start: 0.8593 (ptt90) cc_final: 0.8221 (mtm110) REVERT: F 523 GLU cc_start: 0.7961 (pt0) cc_final: 0.7680 (pt0) REVERT: F 530 TYR cc_start: 0.8063 (m-80) cc_final: 0.7726 (m-80) REVERT: F 645 MET cc_start: 0.7100 (mmp) cc_final: 0.6622 (mmp) REVERT: F 650 LYS cc_start: 0.8208 (tttt) cc_final: 0.7798 (tttt) REVERT: F 652 GLU cc_start: 0.6501 (mp0) cc_final: 0.6207 (mp0) REVERT: F 659 MET cc_start: 0.7664 (tpt) cc_final: 0.6899 (tpt) REVERT: F 661 HIS cc_start: 0.7385 (m-70) cc_final: 0.7070 (m-70) REVERT: F 731 PHE cc_start: 0.7782 (m-10) cc_final: 0.7466 (m-10) REVERT: F 770 GLN cc_start: 0.2697 (mp10) cc_final: 0.1428 (mp10) REVERT: F 774 LEU cc_start: 0.8029 (mt) cc_final: 0.7728 (mt) REVERT: F 783 CYS cc_start: 0.7485 (p) cc_final: 0.7177 (p) REVERT: F 784 CYS cc_start: 0.7964 (m) cc_final: 0.7615 (m) REVERT: F 803 SER cc_start: 0.7637 (m) cc_final: 0.7143 (m) REVERT: F 810 PHE cc_start: 0.6522 (t80) cc_final: 0.6195 (t80) REVERT: F 820 LYS cc_start: 0.8012 (pttm) cc_final: 0.7799 (pttm) REVERT: F 826 LEU cc_start: 0.8317 (tp) cc_final: 0.7492 (tp) REVERT: F 828 LYS cc_start: 0.8327 (mmtt) cc_final: 0.7485 (mmtt) REVERT: F 854 LEU cc_start: 0.8300 (tp) cc_final: 0.7192 (tp) REVERT: F 856 ARG cc_start: 0.7361 (mtp85) cc_final: 0.6211 (ttm-80) REVERT: F 858 TYR cc_start: 0.7092 (m-80) cc_final: 0.6814 (m-80) REVERT: F 871 VAL cc_start: 0.6148 (t) cc_final: 0.5907 (t) REVERT: F 874 GLU cc_start: 0.7665 (pp20) cc_final: 0.7360 (pp20) REVERT: F 875 LYS cc_start: 0.7845 (mttm) cc_final: 0.6872 (mmtm) REVERT: F 882 ASN cc_start: 0.7564 (t0) cc_final: 0.6783 (t0) REVERT: F 884 GLN cc_start: 0.7529 (mm-40) cc_final: 0.7265 (mm110) REVERT: F 912 THR cc_start: 0.7429 (t) cc_final: 0.7009 (t) REVERT: F 935 HIS cc_start: 0.7879 (t-90) cc_final: 0.7549 (t70) REVERT: F 956 TRP cc_start: 0.7435 (t60) cc_final: 0.7164 (t60) REVERT: F 969 ARG cc_start: 0.7443 (mmp-170) cc_final: 0.6966 (mmp80) REVERT: F 970 LYS cc_start: 0.7666 (pttp) cc_final: 0.5248 (pttp) REVERT: F 973 LEU cc_start: 0.7754 (mm) cc_final: 0.7112 (mm) REVERT: F 1012 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8231 (mttt) REVERT: F 1016 GLU cc_start: 0.8563 (pt0) cc_final: 0.8156 (pt0) REVERT: F 1022 LYS cc_start: 0.7800 (mppt) cc_final: 0.7471 (mppt) REVERT: G 484 ASP cc_start: 0.8253 (p0) cc_final: 0.8010 (p0) REVERT: G 645 MET cc_start: 0.7203 (mmp) cc_final: 0.6752 (mmp) REVERT: G 659 MET cc_start: 0.7693 (tpt) cc_final: 0.7031 (tpt) REVERT: G 675 LYS cc_start: 0.7824 (tppp) cc_final: 0.7519 (tppp) REVERT: G 677 LEU cc_start: 0.8658 (tp) cc_final: 0.8406 (tp) REVERT: G 679 LEU cc_start: 0.8309 (mt) cc_final: 0.7905 (mt) REVERT: G 731 PHE cc_start: 0.7685 (m-10) cc_final: 0.7454 (m-10) REVERT: G 772 LEU cc_start: 0.8251 (tp) cc_final: 0.7422 (tp) REVERT: G 781 HIS cc_start: 0.6756 (t70) cc_final: 0.5822 (t70) REVERT: G 783 CYS cc_start: 0.7833 (p) cc_final: 0.7511 (p) REVERT: G 784 CYS cc_start: 0.8188 (m) cc_final: 0.7859 (m) REVERT: G 799 GLU cc_start: 0.6966 (tm-30) cc_final: 0.5731 (tm-30) REVERT: G 800 LEU cc_start: 0.8178 (tt) cc_final: 0.7973 (tt) REVERT: G 810 PHE cc_start: 0.6851 (t80) cc_final: 0.6559 (t80) REVERT: G 815 LEU cc_start: 0.8828 (tp) cc_final: 0.8441 (mt) REVERT: G 846 LEU cc_start: 0.7927 (mt) cc_final: 0.7683 (mt) REVERT: G 848 LEU cc_start: 0.8427 (tp) cc_final: 0.8212 (tp) REVERT: G 858 TYR cc_start: 0.7015 (m-80) cc_final: 0.6795 (m-80) REVERT: G 874 GLU cc_start: 0.7795 (pp20) cc_final: 0.7318 (tp30) REVERT: G 875 LYS cc_start: 0.7937 (mttp) cc_final: 0.7452 (mttp) REVERT: G 941 GLN cc_start: 0.7809 (mm-40) cc_final: 0.7535 (mm-40) REVERT: G 955 CYS cc_start: 0.8554 (m) cc_final: 0.8001 (p) REVERT: G 970 LYS cc_start: 0.7459 (pttp) cc_final: 0.6636 (pttp) REVERT: G 983 VAL cc_start: 0.8453 (m) cc_final: 0.7839 (p) REVERT: G 1002 LEU cc_start: 0.8452 (mm) cc_final: 0.7452 (mp) REVERT: G 1010 GLU cc_start: 0.7777 (pm20) cc_final: 0.6784 (pm20) REVERT: G 1012 LYS cc_start: 0.8717 (mmtt) cc_final: 0.7905 (mmtt) REVERT: G 1016 GLU cc_start: 0.8521 (pt0) cc_final: 0.8244 (pt0) REVERT: H 524 PHE cc_start: 0.6290 (t80) cc_final: 0.5953 (t80) REVERT: H 637 GLU cc_start: 0.7573 (tm-30) cc_final: 0.7259 (tt0) REVERT: H 731 PHE cc_start: 0.7657 (m-10) cc_final: 0.7449 (m-10) REVERT: H 770 GLN cc_start: 0.4132 (mm-40) cc_final: 0.3913 (mm-40) REVERT: H 774 LEU cc_start: 0.7895 (mt) cc_final: 0.7502 (mt) REVERT: H 784 CYS cc_start: 0.8385 (m) cc_final: 0.7529 (m) REVERT: H 787 ILE cc_start: 0.8745 (pt) cc_final: 0.8539 (mt) REVERT: H 799 GLU cc_start: 0.7349 (pp20) cc_final: 0.6699 (pp20) REVERT: H 810 PHE cc_start: 0.6899 (t80) cc_final: 0.6265 (t80) REVERT: H 814 LEU cc_start: 0.8699 (mt) cc_final: 0.8494 (mt) REVERT: H 817 VAL cc_start: 0.8161 (m) cc_final: 0.7950 (p) REVERT: H 820 LYS cc_start: 0.8139 (pttm) cc_final: 0.7595 (pttm) REVERT: H 828 LYS cc_start: 0.8484 (mmtt) cc_final: 0.7973 (mmtt) REVERT: H 858 TYR cc_start: 0.6864 (m-80) cc_final: 0.6570 (m-80) REVERT: H 874 GLU cc_start: 0.7658 (pp20) cc_final: 0.7162 (tp30) REVERT: H 875 LYS cc_start: 0.7950 (mttp) cc_final: 0.7440 (mttm) REVERT: H 882 ASN cc_start: 0.7947 (t0) cc_final: 0.7211 (t0) REVERT: H 901 LEU cc_start: 0.8034 (mt) cc_final: 0.7807 (mt) REVERT: H 909 GLN cc_start: 0.8295 (mm-40) cc_final: 0.7891 (mm-40) REVERT: H 971 LEU cc_start: 0.8244 (tp) cc_final: 0.7535 (tp) REVERT: H 983 VAL cc_start: 0.8340 (m) cc_final: 0.7860 (m) REVERT: H 1002 LEU cc_start: 0.8330 (mm) cc_final: 0.7761 (mm) REVERT: H 1010 GLU cc_start: 0.7636 (pm20) cc_final: 0.7289 (pm20) REVERT: H 1022 LYS cc_start: 0.7884 (mppt) cc_final: 0.7661 (mppt) REVERT: I 389 ARG cc_start: 0.6281 (ptp90) cc_final: 0.5455 (ptp90) REVERT: I 650 LYS cc_start: 0.8063 (ttpt) cc_final: 0.7508 (ttpt) REVERT: I 659 MET cc_start: 0.7680 (tpt) cc_final: 0.7098 (tpt) REVERT: I 669 LYS cc_start: 0.8526 (ptpt) cc_final: 0.8112 (ptpt) REVERT: I 675 LYS cc_start: 0.7991 (tptt) cc_final: 0.7534 (tptt) REVERT: I 758 LEU cc_start: 0.8220 (tp) cc_final: 0.7979 (tp) REVERT: I 772 LEU cc_start: 0.8545 (tp) cc_final: 0.8173 (tp) REVERT: I 784 CYS cc_start: 0.7924 (m) cc_final: 0.7480 (m) REVERT: I 799 GLU cc_start: 0.6953 (pp20) cc_final: 0.6547 (pp20) REVERT: I 810 PHE cc_start: 0.6470 (t80) cc_final: 0.5964 (t80) REVERT: I 828 LYS cc_start: 0.8300 (mmtt) cc_final: 0.7620 (mmtt) REVERT: I 844 LEU cc_start: 0.9006 (mp) cc_final: 0.8767 (mm) REVERT: I 858 TYR cc_start: 0.6976 (m-80) cc_final: 0.6618 (m-80) REVERT: I 874 GLU cc_start: 0.7535 (pp20) cc_final: 0.7255 (pp20) REVERT: I 875 LYS cc_start: 0.7852 (mttm) cc_final: 0.7162 (mttm) REVERT: I 935 HIS cc_start: 0.8090 (t-90) cc_final: 0.7844 (t70) REVERT: I 983 VAL cc_start: 0.8531 (m) cc_final: 0.8135 (p) REVERT: I 1002 LEU cc_start: 0.8237 (mm) cc_final: 0.7277 (mp) REVERT: I 1010 GLU cc_start: 0.7400 (pm20) cc_final: 0.6581 (pm20) REVERT: I 1011 THR cc_start: 0.8891 (p) cc_final: 0.8680 (p) REVERT: I 1012 LYS cc_start: 0.8532 (mmtt) cc_final: 0.7283 (mttt) REVERT: I 1022 LYS cc_start: 0.7584 (mppt) cc_final: 0.7133 (mppt) REVERT: J 513 PHE cc_start: 0.6794 (m-80) cc_final: 0.6424 (m-80) REVERT: J 523 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7326 (mt-10) REVERT: J 652 GLU cc_start: 0.6258 (mp0) cc_final: 0.5900 (mp0) REVERT: J 731 PHE cc_start: 0.7859 (m-10) cc_final: 0.7557 (m-10) REVERT: J 774 LEU cc_start: 0.7927 (mt) cc_final: 0.7665 (mt) REVERT: J 784 CYS cc_start: 0.8302 (m) cc_final: 0.7681 (m) REVERT: J 799 GLU cc_start: 0.7203 (pp20) cc_final: 0.7002 (pp20) REVERT: J 810 PHE cc_start: 0.6624 (t80) cc_final: 0.5983 (t80) REVERT: J 813 ARG cc_start: 0.8428 (ptm160) cc_final: 0.8001 (ptm160) REVERT: J 814 LEU cc_start: 0.8861 (mt) cc_final: 0.8613 (mt) REVERT: J 826 LEU cc_start: 0.8001 (tp) cc_final: 0.7741 (tp) REVERT: J 829 LEU cc_start: 0.8281 (tp) cc_final: 0.8000 (tp) REVERT: J 871 VAL cc_start: 0.6297 (t) cc_final: 0.5985 (t) REVERT: J 874 GLU cc_start: 0.7665 (pp20) cc_final: 0.7263 (pp20) REVERT: J 875 LYS cc_start: 0.7843 (mttp) cc_final: 0.7345 (mttm) REVERT: J 884 GLN cc_start: 0.7692 (mm-40) cc_final: 0.7269 (mm-40) REVERT: J 912 THR cc_start: 0.7417 (t) cc_final: 0.6945 (t) REVERT: J 914 LEU cc_start: 0.8802 (tp) cc_final: 0.8397 (tp) REVERT: J 935 HIS cc_start: 0.7778 (t-90) cc_final: 0.7443 (t70) REVERT: J 942 MET cc_start: 0.3189 (mtt) cc_final: 0.2967 (mtt) REVERT: J 946 ASP cc_start: 0.7206 (t0) cc_final: 0.6957 (t0) REVERT: J 969 ARG cc_start: 0.7528 (mmp80) cc_final: 0.7160 (mmm160) REVERT: J 970 LYS cc_start: 0.7868 (pttp) cc_final: 0.7302 (pttp) REVERT: J 975 ASN cc_start: 0.8187 (m110) cc_final: 0.7852 (m-40) REVERT: J 1000 LEU cc_start: 0.7181 (tp) cc_final: 0.6752 (tp) REVERT: J 1002 LEU cc_start: 0.7874 (mm) cc_final: 0.7211 (mp) REVERT: J 1010 GLU cc_start: 0.7859 (pm20) cc_final: 0.7112 (pm20) REVERT: J 1012 LYS cc_start: 0.8711 (mmtt) cc_final: 0.8011 (mmtt) REVERT: J 1016 GLU cc_start: 0.8837 (pt0) cc_final: 0.8531 (pt0) REVERT: J 1022 LYS cc_start: 0.7670 (mppt) cc_final: 0.7209 (mppt) REVERT: K 409 LEU cc_start: 0.6302 (mt) cc_final: 0.5599 (mp) REVERT: K 524 PHE cc_start: 0.6527 (t80) cc_final: 0.6176 (t80) REVERT: K 572 ILE cc_start: 0.8465 (pt) cc_final: 0.8253 (pt) REVERT: K 632 LEU cc_start: 0.8728 (mm) cc_final: 0.8499 (mm) REVERT: K 650 LYS cc_start: 0.8164 (tttt) cc_final: 0.7826 (tttt) REVERT: K 652 GLU cc_start: 0.6495 (mp0) cc_final: 0.6183 (mp0) REVERT: K 659 MET cc_start: 0.7499 (tpt) cc_final: 0.6964 (tpt) REVERT: K 661 HIS cc_start: 0.7527 (m-70) cc_final: 0.7222 (m-70) REVERT: K 679 LEU cc_start: 0.8263 (mt) cc_final: 0.8050 (mt) REVERT: K 731 PHE cc_start: 0.7719 (m-10) cc_final: 0.7423 (m-10) REVERT: K 774 LEU cc_start: 0.7901 (mt) cc_final: 0.7506 (mt) REVERT: K 784 CYS cc_start: 0.8180 (m) cc_final: 0.7676 (m) REVERT: K 799 GLU cc_start: 0.7316 (pp20) cc_final: 0.6816 (pp20) REVERT: K 803 SER cc_start: 0.7885 (m) cc_final: 0.7210 (m) REVERT: K 810 PHE cc_start: 0.7004 (t80) cc_final: 0.6551 (t80) REVERT: K 813 ARG cc_start: 0.8437 (mtp180) cc_final: 0.8234 (mtp180) REVERT: K 814 LEU cc_start: 0.8775 (mt) cc_final: 0.8543 (mt) REVERT: K 831 LEU cc_start: 0.8485 (mp) cc_final: 0.8135 (mp) REVERT: K 834 CYS cc_start: 0.7963 (m) cc_final: 0.7613 (m) REVERT: K 854 LEU cc_start: 0.8164 (tp) cc_final: 0.7928 (tp) REVERT: K 884 GLN cc_start: 0.7737 (mm-40) cc_final: 0.7244 (mm-40) REVERT: K 935 HIS cc_start: 0.7957 (t-90) cc_final: 0.7709 (t70) REVERT: K 942 MET cc_start: 0.3519 (mtp) cc_final: 0.2614 (mtp) REVERT: K 970 LYS cc_start: 0.6880 (pttp) cc_final: 0.6188 (pttp) REVERT: K 983 VAL cc_start: 0.8695 (m) cc_final: 0.8238 (p) REVERT: K 1002 LEU cc_start: 0.8152 (mm) cc_final: 0.7857 (mm) REVERT: K 1010 GLU cc_start: 0.7468 (pm20) cc_final: 0.7060 (pm20) REVERT: K 1012 LYS cc_start: 0.8521 (mmtt) cc_final: 0.7354 (mmtt) REVERT: L 234 LYS cc_start: 0.7856 (mttt) cc_final: 0.7413 (mttp) REVERT: L 334 LYS cc_start: 0.8434 (pttp) cc_final: 0.8061 (pttp) REVERT: L 376 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7574 (mm-30) REVERT: L 524 PHE cc_start: 0.6440 (t80) cc_final: 0.5993 (t80) REVERT: L 609 TRP cc_start: 0.6741 (t60) cc_final: 0.6297 (t60) REVERT: L 632 LEU cc_start: 0.8723 (mt) cc_final: 0.8423 (mt) REVERT: L 637 GLU cc_start: 0.8030 (tm-30) cc_final: 0.7317 (tt0) REVERT: L 650 LYS cc_start: 0.8057 (tttt) cc_final: 0.7495 (tttt) REVERT: L 652 GLU cc_start: 0.6391 (mp0) cc_final: 0.6054 (mp0) REVERT: L 659 MET cc_start: 0.7625 (tpt) cc_final: 0.6962 (tpt) REVERT: L 731 PHE cc_start: 0.7694 (m-10) cc_final: 0.7417 (m-10) REVERT: L 772 LEU cc_start: 0.8574 (tp) cc_final: 0.8374 (tp) REVERT: L 774 LEU cc_start: 0.7939 (mt) cc_final: 0.7664 (mt) REVERT: L 783 CYS cc_start: 0.7901 (p) cc_final: 0.7607 (p) REVERT: L 784 CYS cc_start: 0.8422 (m) cc_final: 0.7998 (m) REVERT: L 799 GLU cc_start: 0.7319 (pp20) cc_final: 0.6754 (pp20) REVERT: L 810 PHE cc_start: 0.6930 (t80) cc_final: 0.6652 (t80) REVERT: L 826 LEU cc_start: 0.7813 (tp) cc_final: 0.7587 (tp) REVERT: L 828 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8243 (mttt) REVERT: L 831 LEU cc_start: 0.8569 (mp) cc_final: 0.8232 (mp) REVERT: L 834 CYS cc_start: 0.8014 (m) cc_final: 0.7589 (m) REVERT: L 854 LEU cc_start: 0.8196 (tp) cc_final: 0.7697 (tp) REVERT: L 874 GLU cc_start: 0.7793 (pp20) cc_final: 0.7219 (tm-30) REVERT: L 882 ASN cc_start: 0.7666 (t0) cc_final: 0.6804 (t0) REVERT: L 884 GLN cc_start: 0.8042 (mm110) cc_final: 0.7608 (mm-40) REVERT: L 901 LEU cc_start: 0.8165 (mt) cc_final: 0.7919 (mt) REVERT: L 935 HIS cc_start: 0.7822 (t70) cc_final: 0.7440 (t70) REVERT: L 971 LEU cc_start: 0.8470 (tp) cc_final: 0.8251 (tp) REVERT: L 989 VAL cc_start: 0.8569 (p) cc_final: 0.8253 (m) REVERT: L 1010 GLU cc_start: 0.7838 (tm-30) cc_final: 0.6943 (tp30) REVERT: L 1012 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8266 (mmtt) REVERT: L 1031 ILE cc_start: 0.3364 (mm) cc_final: 0.2657 (pt) outliers start: 3 outliers final: 1 residues processed: 2503 average time/residue: 0.7046 time to fit residues: 3006.9494 Evaluate side-chains 2350 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2349 time to evaluate : 6.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 772 optimal weight: 0.3980 chunk 526 optimal weight: 3.9990 chunk 13 optimal weight: 1.9990 chunk 690 optimal weight: 0.8980 chunk 382 optimal weight: 1.9990 chunk 791 optimal weight: 6.9990 chunk 641 optimal weight: 4.9990 chunk 1 optimal weight: 0.8980 chunk 473 optimal weight: 0.9980 chunk 832 optimal weight: 0.9990 chunk 234 optimal weight: 0.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 355 GLN ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 355 GLN ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 737 ASN C 768 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 957 ASN ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 355 GLN F 661 HIS ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN H 355 GLN ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 355 GLN I 654 ASN ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 947 ASN ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN J 355 GLN ** J 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 909 GLN J 975 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 280 ASN K 355 GLN K 661 HIS ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 770 GLN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 280 ASN L 355 GLN L 600 GLN ** L 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5287 moved from start: 0.2456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 78324 Z= 0.203 Angle : 0.740 12.400 105672 Z= 0.374 Chirality : 0.044 0.268 12144 Planarity : 0.004 0.074 13284 Dihedral : 6.076 55.250 10284 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 23.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.41 % Favored : 87.59 % Rotamer: Outliers : 0.01 % Allowed : 3.09 % Favored : 96.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.09), residues: 9528 helix: 0.02 (0.08), residues: 4176 sheet: -3.04 (0.13), residues: 1284 loop : -2.63 (0.10), residues: 4068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP G 239 HIS 0.007 0.001 HIS B 647 PHE 0.033 0.001 PHE A 524 TYR 0.028 0.001 TYR G 563 ARG 0.010 0.000 ARG H 362 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2481 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2480 time to evaluate : 6.500 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: A 484 ASP cc_start: 0.8278 (p0) cc_final: 0.8076 (p0) REVERT: A 640 PHE cc_start: 0.6046 (t80) cc_final: 0.5717 (t80) REVERT: A 645 MET cc_start: 0.7337 (mmp) cc_final: 0.6810 (mmp) REVERT: A 659 MET cc_start: 0.7579 (tpt) cc_final: 0.6828 (tpt) REVERT: A 661 HIS cc_start: 0.7445 (m-70) cc_final: 0.7226 (m-70) REVERT: A 679 LEU cc_start: 0.8305 (mt) cc_final: 0.7885 (mt) REVERT: A 758 LEU cc_start: 0.8315 (tp) cc_final: 0.8043 (tp) REVERT: A 760 GLU cc_start: 0.8102 (pm20) cc_final: 0.7730 (pm20) REVERT: A 781 HIS cc_start: 0.6822 (t70) cc_final: 0.4997 (t70) REVERT: A 783 CYS cc_start: 0.7869 (p) cc_final: 0.7646 (p) REVERT: A 784 CYS cc_start: 0.8464 (m) cc_final: 0.7641 (m) REVERT: A 796 LYS cc_start: 0.7146 (mmmm) cc_final: 0.5521 (mmmm) REVERT: A 797 LEU cc_start: 0.8510 (mm) cc_final: 0.8280 (mm) REVERT: A 798 VAL cc_start: 0.8378 (m) cc_final: 0.7609 (m) REVERT: A 813 ARG cc_start: 0.8620 (mtp180) cc_final: 0.8309 (mtp180) REVERT: A 814 LEU cc_start: 0.8853 (mt) cc_final: 0.8621 (mt) REVERT: A 826 LEU cc_start: 0.8066 (tp) cc_final: 0.7230 (tp) REVERT: A 854 LEU cc_start: 0.8289 (tp) cc_final: 0.7640 (tp) REVERT: A 856 ARG cc_start: 0.7481 (mmt90) cc_final: 0.7247 (ttm-80) REVERT: A 874 GLU cc_start: 0.7736 (pp20) cc_final: 0.7517 (pp20) REVERT: A 884 GLN cc_start: 0.7533 (mm-40) cc_final: 0.7051 (mm-40) REVERT: A 886 LEU cc_start: 0.8843 (tp) cc_final: 0.8317 (tp) REVERT: A 935 HIS cc_start: 0.7999 (t-90) cc_final: 0.7668 (t70) REVERT: A 942 MET cc_start: 0.2966 (mtt) cc_final: 0.2508 (mtt) REVERT: A 943 LEU cc_start: 0.8302 (tp) cc_final: 0.7530 (tp) REVERT: A 969 ARG cc_start: 0.7555 (mmp80) cc_final: 0.7246 (mmp80) REVERT: A 970 LYS cc_start: 0.6247 (pttm) cc_final: 0.5836 (pttm) REVERT: A 971 LEU cc_start: 0.7927 (tp) cc_final: 0.6061 (tp) REVERT: A 975 ASN cc_start: 0.8013 (m-40) cc_final: 0.7776 (m-40) REVERT: A 1002 LEU cc_start: 0.8478 (mm) cc_final: 0.7526 (mp) REVERT: A 1012 LYS cc_start: 0.8487 (mmtt) cc_final: 0.7942 (mttt) REVERT: A 1016 GLU cc_start: 0.8508 (pt0) cc_final: 0.8195 (pt0) REVERT: A 1022 LYS cc_start: 0.7703 (mppt) cc_final: 0.7291 (mppt) REVERT: B 247 ASP cc_start: 0.4375 (m-30) cc_final: 0.3984 (m-30) REVERT: B 381 TYR cc_start: 0.7471 (t80) cc_final: 0.7043 (t80) REVERT: B 484 ASP cc_start: 0.7778 (p0) cc_final: 0.7558 (p0) REVERT: B 572 ILE cc_start: 0.8235 (pt) cc_final: 0.8007 (pt) REVERT: B 611 GLU cc_start: 0.7712 (mp0) cc_final: 0.7448 (mp0) REVERT: B 637 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7172 (tt0) REVERT: B 652 GLU cc_start: 0.6318 (mp0) cc_final: 0.6103 (mp0) REVERT: B 659 MET cc_start: 0.7743 (tpt) cc_final: 0.7128 (tpt) REVERT: B 758 LEU cc_start: 0.8171 (tp) cc_final: 0.7854 (tp) REVERT: B 799 GLU cc_start: 0.7239 (pp20) cc_final: 0.6659 (pp20) REVERT: B 810 PHE cc_start: 0.6659 (t80) cc_final: 0.6426 (t80) REVERT: B 813 ARG cc_start: 0.8392 (mtp180) cc_final: 0.8023 (mtp180) REVERT: B 814 LEU cc_start: 0.8640 (mt) cc_final: 0.8418 (mt) REVERT: B 828 LYS cc_start: 0.8452 (mmtt) cc_final: 0.7826 (mmtt) REVERT: B 834 CYS cc_start: 0.8154 (m) cc_final: 0.7729 (m) REVERT: B 854 LEU cc_start: 0.8123 (tp) cc_final: 0.7536 (tp) REVERT: B 858 TYR cc_start: 0.6759 (m-80) cc_final: 0.6356 (m-80) REVERT: B 875 LYS cc_start: 0.7884 (mttp) cc_final: 0.7256 (mttp) REVERT: B 882 ASN cc_start: 0.7938 (t0) cc_final: 0.6915 (t0) REVERT: B 884 GLN cc_start: 0.7791 (mm-40) cc_final: 0.7532 (mm-40) REVERT: B 935 HIS cc_start: 0.8003 (t-90) cc_final: 0.7651 (t70) REVERT: B 939 LYS cc_start: 0.8159 (mppt) cc_final: 0.7478 (mppt) REVERT: B 941 GLN cc_start: 0.7923 (mm-40) cc_final: 0.7632 (mm-40) REVERT: B 971 LEU cc_start: 0.8198 (tp) cc_final: 0.7293 (tp) REVERT: B 1002 LEU cc_start: 0.8176 (mm) cc_final: 0.7472 (mm) REVERT: B 1010 GLU cc_start: 0.7956 (tm-30) cc_final: 0.7555 (tm-30) REVERT: B 1012 LYS cc_start: 0.8660 (mmtt) cc_final: 0.8311 (mmtt) REVERT: C 334 LYS cc_start: 0.8476 (pttp) cc_final: 0.8152 (pttm) REVERT: C 376 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7175 (mm-30) REVERT: C 381 TYR cc_start: 0.7972 (t80) cc_final: 0.7324 (t80) REVERT: C 393 ARG cc_start: 0.4633 (ptt-90) cc_final: 0.4430 (ptt-90) REVERT: C 524 PHE cc_start: 0.6088 (t80) cc_final: 0.5808 (t80) REVERT: C 562 ASN cc_start: 0.7663 (t0) cc_final: 0.7269 (t0) REVERT: C 659 MET cc_start: 0.7464 (tpt) cc_final: 0.6799 (tpt) REVERT: C 679 LEU cc_start: 0.8352 (mt) cc_final: 0.8133 (mt) REVERT: C 731 PHE cc_start: 0.7705 (m-10) cc_final: 0.7311 (m-10) REVERT: C 784 CYS cc_start: 0.8347 (m) cc_final: 0.8088 (m) REVERT: C 813 ARG cc_start: 0.8786 (mtp180) cc_final: 0.8279 (mtp180) REVERT: C 826 LEU cc_start: 0.8062 (tp) cc_final: 0.6681 (tp) REVERT: C 828 LYS cc_start: 0.8276 (mttm) cc_final: 0.7917 (mttm) REVERT: C 834 CYS cc_start: 0.7831 (m) cc_final: 0.7390 (m) REVERT: C 844 LEU cc_start: 0.8853 (mt) cc_final: 0.8637 (mm) REVERT: C 858 TYR cc_start: 0.6775 (m-80) cc_final: 0.6413 (m-80) REVERT: C 874 GLU cc_start: 0.7753 (pp20) cc_final: 0.7310 (pp20) REVERT: C 875 LYS cc_start: 0.7630 (mttp) cc_final: 0.6980 (mttp) REVERT: C 884 GLN cc_start: 0.7939 (mm110) cc_final: 0.7568 (mm110) REVERT: C 885 LYS cc_start: 0.7878 (mttp) cc_final: 0.7533 (mttp) REVERT: C 901 LEU cc_start: 0.7826 (mt) cc_final: 0.7625 (mt) REVERT: C 905 LEU cc_start: 0.8331 (tp) cc_final: 0.8065 (tp) REVERT: C 912 THR cc_start: 0.7278 (t) cc_final: 0.6953 (t) REVERT: C 935 HIS cc_start: 0.7719 (t-90) cc_final: 0.7388 (t70) REVERT: C 941 GLN cc_start: 0.7526 (mm-40) cc_final: 0.6879 (mm-40) REVERT: C 943 LEU cc_start: 0.8477 (tp) cc_final: 0.7659 (tp) REVERT: C 1002 LEU cc_start: 0.8051 (mm) cc_final: 0.7330 (mm) REVERT: C 1012 LYS cc_start: 0.8465 (mmtt) cc_final: 0.8005 (mmtt) REVERT: D 137 ARG cc_start: 0.8115 (ptt90) cc_final: 0.6601 (mtm110) REVERT: D 484 ASP cc_start: 0.8074 (p0) cc_final: 0.7847 (p0) REVERT: D 524 PHE cc_start: 0.6307 (t80) cc_final: 0.6085 (t80) REVERT: D 650 LYS cc_start: 0.8192 (tttt) cc_final: 0.7293 (tttt) REVERT: D 652 GLU cc_start: 0.6379 (mp0) cc_final: 0.5912 (mp0) REVERT: D 659 MET cc_start: 0.7683 (tpt) cc_final: 0.6998 (tpt) REVERT: D 661 HIS cc_start: 0.7531 (m-70) cc_final: 0.7190 (m-70) REVERT: D 731 PHE cc_start: 0.7647 (m-10) cc_final: 0.7433 (m-10) REVERT: D 782 GLN cc_start: 0.3721 (mm-40) cc_final: 0.3476 (mm-40) REVERT: D 784 CYS cc_start: 0.8324 (m) cc_final: 0.8058 (m) REVERT: D 799 GLU cc_start: 0.7510 (pp20) cc_final: 0.7255 (pp20) REVERT: D 810 PHE cc_start: 0.6506 (t80) cc_final: 0.5891 (t80) REVERT: D 817 VAL cc_start: 0.8274 (m) cc_final: 0.7976 (m) REVERT: D 820 LYS cc_start: 0.8029 (pttm) cc_final: 0.7450 (pttm) REVERT: D 826 LEU cc_start: 0.8252 (tp) cc_final: 0.7027 (tp) REVERT: D 858 TYR cc_start: 0.7000 (m-80) cc_final: 0.6741 (m-80) REVERT: D 875 LYS cc_start: 0.7766 (mttp) cc_final: 0.7500 (mttm) REVERT: D 913 HIS cc_start: 0.7805 (m90) cc_final: 0.6844 (m170) REVERT: D 929 LEU cc_start: 0.8551 (mt) cc_final: 0.8330 (mt) REVERT: D 935 HIS cc_start: 0.8110 (t-90) cc_final: 0.7769 (t70) REVERT: D 941 GLN cc_start: 0.7858 (mm-40) cc_final: 0.7502 (mm-40) REVERT: D 969 ARG cc_start: 0.7626 (mmp80) cc_final: 0.6970 (mmp80) REVERT: D 970 LYS cc_start: 0.7260 (pttp) cc_final: 0.6890 (pttp) REVERT: D 1002 LEU cc_start: 0.8397 (mm) cc_final: 0.8091 (mp) REVERT: D 1010 GLU cc_start: 0.7579 (pm20) cc_final: 0.7153 (pm20) REVERT: D 1012 LYS cc_start: 0.8613 (mmtt) cc_final: 0.8397 (mttt) REVERT: D 1031 ILE cc_start: 0.2223 (mm) cc_final: 0.1431 (mm) REVERT: E 205 PHE cc_start: 0.5775 (t80) cc_final: 0.4472 (m-80) REVERT: E 484 ASP cc_start: 0.7760 (p0) cc_final: 0.7493 (p0) REVERT: E 524 PHE cc_start: 0.6380 (t80) cc_final: 0.5902 (t80) REVERT: E 645 MET cc_start: 0.6974 (mmp) cc_final: 0.6653 (mmp) REVERT: E 659 MET cc_start: 0.7734 (tpt) cc_final: 0.7068 (tpt) REVERT: E 731 PHE cc_start: 0.7780 (m-10) cc_final: 0.7450 (m-10) REVERT: E 784 CYS cc_start: 0.8211 (m) cc_final: 0.7667 (m) REVERT: E 803 SER cc_start: 0.7663 (m) cc_final: 0.6480 (m) REVERT: E 810 PHE cc_start: 0.6280 (t80) cc_final: 0.5802 (t80) REVERT: E 813 ARG cc_start: 0.8507 (mtp180) cc_final: 0.8050 (mtp180) REVERT: E 814 LEU cc_start: 0.8681 (mt) cc_final: 0.8386 (mt) REVERT: E 820 LYS cc_start: 0.8178 (pttm) cc_final: 0.7897 (pttm) REVERT: E 826 LEU cc_start: 0.8194 (tp) cc_final: 0.7135 (tp) REVERT: E 828 LYS cc_start: 0.8286 (mmtt) cc_final: 0.7897 (mttt) REVERT: E 831 LEU cc_start: 0.8441 (mp) cc_final: 0.8173 (mp) REVERT: E 834 CYS cc_start: 0.8099 (m) cc_final: 0.7563 (m) REVERT: E 854 LEU cc_start: 0.8195 (tp) cc_final: 0.7753 (tp) REVERT: E 874 GLU cc_start: 0.7788 (pp20) cc_final: 0.7500 (tp30) REVERT: E 875 LYS cc_start: 0.7713 (mttp) cc_final: 0.7282 (mttm) REVERT: E 878 ASP cc_start: 0.5247 (p0) cc_final: 0.4681 (p0) REVERT: E 884 GLN cc_start: 0.7528 (mm-40) cc_final: 0.7031 (mm110) REVERT: E 901 LEU cc_start: 0.7886 (mt) cc_final: 0.7656 (mt) REVERT: E 917 ARG cc_start: 0.7034 (ttt90) cc_final: 0.6660 (mmm-85) REVERT: E 935 HIS cc_start: 0.8162 (t-90) cc_final: 0.7869 (t70) REVERT: E 1010 GLU cc_start: 0.7586 (pm20) cc_final: 0.6523 (pm20) REVERT: E 1012 LYS cc_start: 0.8534 (mmtt) cc_final: 0.7850 (mttt) REVERT: E 1016 GLU cc_start: 0.8637 (pt0) cc_final: 0.8264 (pt0) REVERT: E 1022 LYS cc_start: 0.7902 (mppt) cc_final: 0.7626 (mppt) REVERT: F 257 CYS cc_start: 0.8038 (m) cc_final: 0.7777 (t) REVERT: F 339 LYS cc_start: 0.5930 (tptp) cc_final: 0.5348 (tptp) REVERT: F 523 GLU cc_start: 0.7898 (pt0) cc_final: 0.6898 (pt0) REVERT: F 530 TYR cc_start: 0.8091 (m-80) cc_final: 0.7786 (m-80) REVERT: F 645 MET cc_start: 0.6981 (mmp) cc_final: 0.6531 (mmp) REVERT: F 650 LYS cc_start: 0.8220 (tttt) cc_final: 0.7718 (tttt) REVERT: F 652 GLU cc_start: 0.6488 (mp0) cc_final: 0.6168 (mp0) REVERT: F 659 MET cc_start: 0.7669 (tpt) cc_final: 0.6828 (tpt) REVERT: F 661 HIS cc_start: 0.7233 (m90) cc_final: 0.6978 (m90) REVERT: F 731 PHE cc_start: 0.7787 (m-10) cc_final: 0.7541 (m-10) REVERT: F 760 GLU cc_start: 0.8052 (pm20) cc_final: 0.7431 (mp0) REVERT: F 774 LEU cc_start: 0.8067 (mt) cc_final: 0.7606 (mt) REVERT: F 783 CYS cc_start: 0.7465 (p) cc_final: 0.7251 (p) REVERT: F 784 CYS cc_start: 0.7994 (m) cc_final: 0.7577 (m) REVERT: F 803 SER cc_start: 0.7659 (m) cc_final: 0.6523 (m) REVERT: F 820 LYS cc_start: 0.7919 (pttm) cc_final: 0.7684 (pttm) REVERT: F 826 LEU cc_start: 0.8353 (tp) cc_final: 0.7229 (tp) REVERT: F 828 LYS cc_start: 0.8264 (mmtt) cc_final: 0.7971 (mttt) REVERT: F 844 LEU cc_start: 0.9027 (mt) cc_final: 0.8816 (mm) REVERT: F 854 LEU cc_start: 0.8313 (tp) cc_final: 0.7231 (tp) REVERT: F 856 ARG cc_start: 0.7350 (mtp85) cc_final: 0.6922 (ttm-80) REVERT: F 858 TYR cc_start: 0.6990 (m-80) cc_final: 0.5450 (m-80) REVERT: F 874 GLU cc_start: 0.7626 (pp20) cc_final: 0.7373 (pp20) REVERT: F 875 LYS cc_start: 0.7832 (mttm) cc_final: 0.7136 (mttm) REVERT: F 882 ASN cc_start: 0.7593 (t0) cc_final: 0.6821 (t0) REVERT: F 884 GLN cc_start: 0.7430 (mm-40) cc_final: 0.7210 (mm110) REVERT: F 912 THR cc_start: 0.7368 (t) cc_final: 0.6960 (t) REVERT: F 935 HIS cc_start: 0.7879 (t-90) cc_final: 0.7551 (t70) REVERT: F 943 LEU cc_start: 0.8623 (tp) cc_final: 0.8252 (tp) REVERT: F 956 TRP cc_start: 0.7388 (t60) cc_final: 0.7116 (t60) REVERT: F 969 ARG cc_start: 0.7335 (mmp-170) cc_final: 0.6951 (mmp80) REVERT: F 970 LYS cc_start: 0.7279 (pttp) cc_final: 0.6826 (pttp) REVERT: F 1012 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8133 (mttt) REVERT: F 1016 GLU cc_start: 0.8597 (pt0) cc_final: 0.8123 (pt0) REVERT: F 1018 LEU cc_start: 0.8823 (mt) cc_final: 0.8562 (pp) REVERT: F 1022 LYS cc_start: 0.7732 (mppt) cc_final: 0.7428 (mppt) REVERT: G 137 ARG cc_start: 0.8028 (ptp90) cc_final: 0.7309 (ptp90) REVERT: G 339 LYS cc_start: 0.6186 (ttpp) cc_final: 0.5855 (ttpp) REVERT: G 484 ASP cc_start: 0.8251 (p0) cc_final: 0.8020 (p0) REVERT: G 645 MET cc_start: 0.7172 (mmp) cc_final: 0.6696 (mmp) REVERT: G 659 MET cc_start: 0.7712 (tpt) cc_final: 0.7046 (tpt) REVERT: G 675 LYS cc_start: 0.7751 (tppp) cc_final: 0.7498 (tppp) REVERT: G 677 LEU cc_start: 0.8685 (tp) cc_final: 0.8384 (tp) REVERT: G 679 LEU cc_start: 0.8266 (mt) cc_final: 0.7882 (mt) REVERT: G 731 PHE cc_start: 0.7618 (m-10) cc_final: 0.7403 (m-10) REVERT: G 772 LEU cc_start: 0.8245 (tp) cc_final: 0.7412 (tp) REVERT: G 774 LEU cc_start: 0.8169 (mt) cc_final: 0.7966 (mt) REVERT: G 781 HIS cc_start: 0.6573 (t70) cc_final: 0.5311 (t70) REVERT: G 783 CYS cc_start: 0.7762 (p) cc_final: 0.7556 (p) REVERT: G 784 CYS cc_start: 0.8250 (m) cc_final: 0.7432 (m) REVERT: G 796 LYS cc_start: 0.7684 (mmtt) cc_final: 0.6292 (mmtt) REVERT: G 798 VAL cc_start: 0.8302 (m) cc_final: 0.7997 (m) REVERT: G 799 GLU cc_start: 0.6901 (tm-30) cc_final: 0.5868 (tm-30) REVERT: G 800 LEU cc_start: 0.8160 (tt) cc_final: 0.7929 (tt) REVERT: G 814 LEU cc_start: 0.8777 (mt) cc_final: 0.8507 (mt) REVERT: G 846 LEU cc_start: 0.7855 (mt) cc_final: 0.7643 (mt) REVERT: G 848 LEU cc_start: 0.8416 (tp) cc_final: 0.8181 (tp) REVERT: G 858 TYR cc_start: 0.6923 (m-80) cc_final: 0.6707 (m-80) REVERT: G 874 GLU cc_start: 0.7719 (pp20) cc_final: 0.7341 (tp30) REVERT: G 875 LYS cc_start: 0.7864 (mttp) cc_final: 0.7377 (mttm) REVERT: G 941 GLN cc_start: 0.7689 (mm-40) cc_final: 0.7310 (mm-40) REVERT: G 971 LEU cc_start: 0.8154 (tp) cc_final: 0.7927 (tp) REVERT: G 983 VAL cc_start: 0.8428 (m) cc_final: 0.7766 (p) REVERT: G 1002 LEU cc_start: 0.8431 (mm) cc_final: 0.7389 (mp) REVERT: G 1010 GLU cc_start: 0.7831 (pm20) cc_final: 0.7045 (pm20) REVERT: G 1012 LYS cc_start: 0.8732 (mmtt) cc_final: 0.7777 (mttt) REVERT: H 419 LYS cc_start: 0.6997 (mmpt) cc_final: 0.6750 (mmmt) REVERT: H 524 PHE cc_start: 0.6271 (t80) cc_final: 0.5951 (t80) REVERT: H 637 GLU cc_start: 0.7556 (tm-30) cc_final: 0.7250 (tt0) REVERT: H 731 PHE cc_start: 0.7655 (m-10) cc_final: 0.7396 (m-10) REVERT: H 784 CYS cc_start: 0.8325 (m) cc_final: 0.7854 (m) REVERT: H 796 LYS cc_start: 0.8699 (tptt) cc_final: 0.8103 (tppp) REVERT: H 799 GLU cc_start: 0.7503 (pp20) cc_final: 0.6962 (pp20) REVERT: H 810 PHE cc_start: 0.6841 (t80) cc_final: 0.6231 (t80) REVERT: H 814 LEU cc_start: 0.8668 (mt) cc_final: 0.8413 (mt) REVERT: H 820 LYS cc_start: 0.8093 (pttm) cc_final: 0.7682 (pttm) REVERT: H 828 LYS cc_start: 0.8463 (mmtt) cc_final: 0.7846 (mmtt) REVERT: H 852 HIS cc_start: 0.8847 (m90) cc_final: 0.8610 (m90) REVERT: H 858 TYR cc_start: 0.6801 (m-80) cc_final: 0.5330 (m-80) REVERT: H 874 GLU cc_start: 0.7636 (pp20) cc_final: 0.7162 (tp30) REVERT: H 875 LYS cc_start: 0.7848 (mttp) cc_final: 0.7491 (mttp) REVERT: H 882 ASN cc_start: 0.8213 (t0) cc_final: 0.7393 (t0) REVERT: H 884 GLN cc_start: 0.8112 (mm110) cc_final: 0.7734 (mm110) REVERT: H 971 LEU cc_start: 0.8164 (tp) cc_final: 0.7548 (tp) REVERT: H 983 VAL cc_start: 0.8393 (m) cc_final: 0.7799 (m) REVERT: H 989 VAL cc_start: 0.8672 (p) cc_final: 0.8315 (t) REVERT: H 1010 GLU cc_start: 0.7506 (pm20) cc_final: 0.6498 (pm20) REVERT: I 202 GLU cc_start: 0.7385 (pm20) cc_final: 0.7174 (pm20) REVERT: I 228 LYS cc_start: 0.8087 (pttp) cc_final: 0.7635 (pttp) REVERT: I 611 GLU cc_start: 0.7720 (tp30) cc_final: 0.7515 (mm-30) REVERT: I 659 MET cc_start: 0.7668 (tpt) cc_final: 0.7043 (tpt) REVERT: I 669 LYS cc_start: 0.8520 (ptpt) cc_final: 0.8072 (ptpt) REVERT: I 675 LYS cc_start: 0.7949 (tptt) cc_final: 0.7589 (tptt) REVERT: I 772 LEU cc_start: 0.8592 (tp) cc_final: 0.8286 (tp) REVERT: I 774 LEU cc_start: 0.8171 (mt) cc_final: 0.7922 (mt) REVERT: I 784 CYS cc_start: 0.7969 (m) cc_final: 0.7470 (m) REVERT: I 795 GLN cc_start: 0.7923 (mp10) cc_final: 0.7690 (mp10) REVERT: I 796 LYS cc_start: 0.7479 (mmmm) cc_final: 0.5954 (mmmm) REVERT: I 799 GLU cc_start: 0.7027 (pp20) cc_final: 0.6769 (pp20) REVERT: I 805 ASN cc_start: 0.8338 (p0) cc_final: 0.8023 (m-40) REVERT: I 810 PHE cc_start: 0.6414 (t80) cc_final: 0.5901 (t80) REVERT: I 814 LEU cc_start: 0.8728 (mt) cc_final: 0.8487 (mt) REVERT: I 828 LYS cc_start: 0.8339 (mmtt) cc_final: 0.7636 (mmtt) REVERT: I 844 LEU cc_start: 0.8994 (mp) cc_final: 0.8772 (mm) REVERT: I 846 LEU cc_start: 0.7667 (mt) cc_final: 0.7437 (mt) REVERT: I 858 TYR cc_start: 0.6862 (m-80) cc_final: 0.6520 (m-80) REVERT: I 874 GLU cc_start: 0.7527 (pp20) cc_final: 0.7265 (pp20) REVERT: I 875 LYS cc_start: 0.7766 (mttm) cc_final: 0.7129 (mttp) REVERT: I 935 HIS cc_start: 0.8099 (t-90) cc_final: 0.7863 (t70) REVERT: I 947 ASN cc_start: 0.7671 (m-40) cc_final: 0.7307 (m-40) REVERT: I 983 VAL cc_start: 0.8509 (m) cc_final: 0.8064 (p) REVERT: I 1010 GLU cc_start: 0.7324 (pm20) cc_final: 0.6846 (pm20) REVERT: I 1012 LYS cc_start: 0.8601 (mmtt) cc_final: 0.7943 (mttt) REVERT: I 1016 GLU cc_start: 0.8432 (pt0) cc_final: 0.8088 (pt0) REVERT: I 1022 LYS cc_start: 0.7584 (mppt) cc_final: 0.7275 (mppt) REVERT: J 409 LEU cc_start: 0.6732 (mm) cc_final: 0.6399 (mm) REVERT: J 513 PHE cc_start: 0.6766 (m-80) cc_final: 0.6403 (m-80) REVERT: J 608 LYS cc_start: 0.8424 (mppt) cc_final: 0.8142 (mmtt) REVERT: J 640 PHE cc_start: 0.6495 (t80) cc_final: 0.6244 (t80) REVERT: J 650 LYS cc_start: 0.8136 (tttm) cc_final: 0.7906 (tttm) REVERT: J 652 GLU cc_start: 0.6139 (mp0) cc_final: 0.5761 (mp0) REVERT: J 731 PHE cc_start: 0.7864 (m-10) cc_final: 0.7509 (m-10) REVERT: J 784 CYS cc_start: 0.8242 (m) cc_final: 0.7745 (m) REVERT: J 810 PHE cc_start: 0.6513 (t80) cc_final: 0.5858 (t80) REVERT: J 813 ARG cc_start: 0.8476 (ptm160) cc_final: 0.7957 (ptm160) REVERT: J 814 LEU cc_start: 0.8818 (mt) cc_final: 0.8578 (mt) REVERT: J 826 LEU cc_start: 0.7963 (tp) cc_final: 0.7374 (tp) REVERT: J 874 GLU cc_start: 0.7708 (pp20) cc_final: 0.7265 (pp20) REVERT: J 884 GLN cc_start: 0.7689 (mm-40) cc_final: 0.7275 (mm-40) REVERT: J 909 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7809 (mm-40) REVERT: J 912 THR cc_start: 0.7391 (t) cc_final: 0.7034 (t) REVERT: J 914 LEU cc_start: 0.8709 (tp) cc_final: 0.8410 (tp) REVERT: J 929 LEU cc_start: 0.8686 (mt) cc_final: 0.8464 (mt) REVERT: J 935 HIS cc_start: 0.7793 (t-90) cc_final: 0.7446 (t70) REVERT: J 969 ARG cc_start: 0.7442 (mmp80) cc_final: 0.7104 (mmp80) REVERT: J 970 LYS cc_start: 0.7834 (pttp) cc_final: 0.7156 (pttp) REVERT: J 975 ASN cc_start: 0.8175 (m-40) cc_final: 0.7790 (m-40) REVERT: J 1000 LEU cc_start: 0.7196 (tp) cc_final: 0.6688 (tp) REVERT: J 1002 LEU cc_start: 0.7997 (mm) cc_final: 0.7261 (mp) REVERT: J 1010 GLU cc_start: 0.7702 (pm20) cc_final: 0.7174 (pm20) REVERT: J 1012 LYS cc_start: 0.8590 (mmtt) cc_final: 0.8188 (mttt) REVERT: J 1016 GLU cc_start: 0.8815 (pt0) cc_final: 0.8460 (pt0) REVERT: J 1022 LYS cc_start: 0.7641 (mppt) cc_final: 0.7291 (mppt) REVERT: J 1030 GLU cc_start: 0.7006 (tp30) cc_final: 0.6352 (tm-30) REVERT: K 413 ILE cc_start: 0.8491 (tt) cc_final: 0.8268 (tp) REVERT: K 524 PHE cc_start: 0.6503 (t80) cc_final: 0.5936 (t80) REVERT: K 572 ILE cc_start: 0.8355 (pt) cc_final: 0.8141 (pt) REVERT: K 600 GLN cc_start: 0.6928 (mp10) cc_final: 0.6718 (mp10) REVERT: K 645 MET cc_start: 0.6986 (mmt) cc_final: 0.6700 (mmt) REVERT: K 650 LYS cc_start: 0.8088 (tttt) cc_final: 0.7698 (tttt) REVERT: K 652 GLU cc_start: 0.6479 (mp0) cc_final: 0.6163 (mp0) REVERT: K 653 ILE cc_start: 0.8340 (pt) cc_final: 0.8120 (pt) REVERT: K 659 MET cc_start: 0.7517 (tpt) cc_final: 0.6985 (tpt) REVERT: K 661 HIS cc_start: 0.7554 (m90) cc_final: 0.7135 (m90) REVERT: K 731 PHE cc_start: 0.7676 (m-10) cc_final: 0.7275 (m-10) REVERT: K 774 LEU cc_start: 0.7914 (mt) cc_final: 0.7537 (mt) REVERT: K 783 CYS cc_start: 0.7526 (p) cc_final: 0.7212 (p) REVERT: K 784 CYS cc_start: 0.8145 (m) cc_final: 0.7268 (m) REVERT: K 787 ILE cc_start: 0.8707 (pt) cc_final: 0.8427 (mt) REVERT: K 799 GLU cc_start: 0.7472 (pp20) cc_final: 0.6945 (pp20) REVERT: K 803 SER cc_start: 0.7901 (m) cc_final: 0.7281 (m) REVERT: K 810 PHE cc_start: 0.6914 (t80) cc_final: 0.6254 (t80) REVERT: K 813 ARG cc_start: 0.8434 (mtp180) cc_final: 0.8209 (mtp180) REVERT: K 814 LEU cc_start: 0.8752 (mt) cc_final: 0.8522 (mt) REVERT: K 826 LEU cc_start: 0.7830 (tp) cc_final: 0.7597 (tp) REVERT: K 828 LYS cc_start: 0.8245 (mmtt) cc_final: 0.7359 (mmtt) REVERT: K 831 LEU cc_start: 0.8522 (mp) cc_final: 0.8236 (mp) REVERT: K 834 CYS cc_start: 0.7895 (m) cc_final: 0.7533 (m) REVERT: K 844 LEU cc_start: 0.9076 (mt) cc_final: 0.8815 (mm) REVERT: K 884 GLN cc_start: 0.7720 (mm-40) cc_final: 0.7096 (mm-40) REVERT: K 901 LEU cc_start: 0.8100 (mt) cc_final: 0.7898 (mt) REVERT: K 935 HIS cc_start: 0.7969 (t-90) cc_final: 0.7705 (t70) REVERT: K 943 LEU cc_start: 0.8706 (tp) cc_final: 0.8369 (tp) REVERT: K 956 TRP cc_start: 0.7276 (t60) cc_final: 0.7006 (t60) REVERT: K 983 VAL cc_start: 0.8701 (m) cc_final: 0.8339 (p) REVERT: K 999 SER cc_start: 0.5292 (t) cc_final: 0.4797 (t) REVERT: K 1002 LEU cc_start: 0.8145 (mm) cc_final: 0.7569 (mm) REVERT: K 1010 GLU cc_start: 0.7509 (pm20) cc_final: 0.7213 (pm20) REVERT: L 234 LYS cc_start: 0.7829 (mttt) cc_final: 0.7518 (mttp) REVERT: L 524 PHE cc_start: 0.6421 (t80) cc_final: 0.6021 (t80) REVERT: L 632 LEU cc_start: 0.8740 (mt) cc_final: 0.8491 (mm) REVERT: L 637 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7327 (tt0) REVERT: L 659 MET cc_start: 0.7674 (tpt) cc_final: 0.6953 (tpt) REVERT: L 731 PHE cc_start: 0.7643 (m-10) cc_final: 0.7428 (m-10) REVERT: L 744 ASP cc_start: 0.8277 (t0) cc_final: 0.7868 (t0) REVERT: L 758 LEU cc_start: 0.7994 (tp) cc_final: 0.7751 (tp) REVERT: L 760 GLU cc_start: 0.8181 (pm20) cc_final: 0.7967 (pm20) REVERT: L 772 LEU cc_start: 0.8605 (tp) cc_final: 0.8372 (tp) REVERT: L 774 LEU cc_start: 0.8010 (mt) cc_final: 0.7509 (mt) REVERT: L 784 CYS cc_start: 0.8389 (m) cc_final: 0.7938 (m) REVERT: L 799 GLU cc_start: 0.7563 (pp20) cc_final: 0.6846 (pp20) REVERT: L 810 PHE cc_start: 0.6803 (t80) cc_final: 0.6417 (t80) REVERT: L 813 ARG cc_start: 0.8344 (mtp85) cc_final: 0.7842 (mtp180) REVERT: L 826 LEU cc_start: 0.7840 (tp) cc_final: 0.7556 (tp) REVERT: L 828 LYS cc_start: 0.8519 (mmtt) cc_final: 0.8213 (mttt) REVERT: L 831 LEU cc_start: 0.8595 (mp) cc_final: 0.8296 (mp) REVERT: L 834 CYS cc_start: 0.7987 (m) cc_final: 0.7475 (m) REVERT: L 854 LEU cc_start: 0.8239 (tp) cc_final: 0.7737 (tp) REVERT: L 874 GLU cc_start: 0.7808 (pp20) cc_final: 0.7205 (tm-30) REVERT: L 882 ASN cc_start: 0.7623 (t0) cc_final: 0.6827 (t0) REVERT: L 884 GLN cc_start: 0.8053 (mm110) cc_final: 0.7728 (mm-40) REVERT: L 901 LEU cc_start: 0.8132 (mt) cc_final: 0.7866 (mt) REVERT: L 916 LEU cc_start: 0.8106 (mm) cc_final: 0.7790 (mm) REVERT: L 935 HIS cc_start: 0.7836 (t70) cc_final: 0.7466 (t70) REVERT: L 969 ARG cc_start: 0.7781 (mmp80) cc_final: 0.7437 (mmp80) REVERT: L 998 GLN cc_start: 0.7196 (mp10) cc_final: 0.6376 (mp10) REVERT: L 1010 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7242 (tm-30) REVERT: L 1011 THR cc_start: 0.8765 (p) cc_final: 0.8387 (p) REVERT: L 1012 LYS cc_start: 0.8535 (mmtt) cc_final: 0.8286 (mmtt) outliers start: 1 outliers final: 0 residues processed: 2480 average time/residue: 0.7363 time to fit residues: 3138.8169 Evaluate side-chains 2330 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2330 time to evaluate : 6.506 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 312 optimal weight: 0.9980 chunk 835 optimal weight: 8.9990 chunk 183 optimal weight: 5.9990 chunk 544 optimal weight: 0.9980 chunk 229 optimal weight: 4.9990 chunk 928 optimal weight: 1.9990 chunk 771 optimal weight: 4.9990 chunk 430 optimal weight: 0.6980 chunk 77 optimal weight: 5.9990 chunk 307 optimal weight: 0.6980 chunk 487 optimal weight: 4.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 280 ASN ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN B 768 ASN B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 355 GLN ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 909 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN ** J 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 795 GLN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 957 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 770 GLN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 HIS ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5297 moved from start: 0.2679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.137 78324 Z= 0.212 Angle : 0.742 10.803 105672 Z= 0.375 Chirality : 0.044 0.271 12144 Planarity : 0.004 0.111 13284 Dihedral : 6.018 60.463 10284 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 24.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.37 % Favored : 87.63 % Rotamer: Outliers : 0.05 % Allowed : 2.38 % Favored : 97.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.21 (0.09), residues: 9528 helix: 0.10 (0.08), residues: 4176 sheet: -2.99 (0.13), residues: 1284 loop : -2.63 (0.10), residues: 4068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP G 239 HIS 0.007 0.001 HIS E 256 PHE 0.029 0.001 PHE A 524 TYR 0.028 0.001 TYR K 136 ARG 0.013 0.000 ARG D 141 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2485 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2481 time to evaluate : 6.497 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 611 GLU cc_start: 0.7623 (tp30) cc_final: 0.6882 (tp30) REVERT: A 640 PHE cc_start: 0.6051 (t80) cc_final: 0.5773 (t80) REVERT: A 645 MET cc_start: 0.7356 (mmp) cc_final: 0.6908 (mmp) REVERT: A 659 MET cc_start: 0.7633 (tpt) cc_final: 0.6835 (tpt) REVERT: A 679 LEU cc_start: 0.8276 (mt) cc_final: 0.7932 (mt) REVERT: A 731 PHE cc_start: 0.7802 (m-10) cc_final: 0.7556 (m-10) REVERT: A 758 LEU cc_start: 0.8409 (tp) cc_final: 0.8121 (tp) REVERT: A 760 GLU cc_start: 0.8245 (pm20) cc_final: 0.7708 (pm20) REVERT: A 774 LEU cc_start: 0.8019 (mt) cc_final: 0.7781 (mt) REVERT: A 781 HIS cc_start: 0.6211 (t70) cc_final: 0.5425 (t70) REVERT: A 796 LYS cc_start: 0.7067 (mmmm) cc_final: 0.5357 (mmmm) REVERT: A 797 LEU cc_start: 0.8491 (mm) cc_final: 0.8289 (mm) REVERT: A 798 VAL cc_start: 0.8388 (m) cc_final: 0.7565 (m) REVERT: A 813 ARG cc_start: 0.8636 (mtp180) cc_final: 0.8226 (mtp180) REVERT: A 814 LEU cc_start: 0.8880 (mt) cc_final: 0.8664 (mt) REVERT: A 826 LEU cc_start: 0.8042 (tp) cc_final: 0.7216 (tp) REVERT: A 828 LYS cc_start: 0.8461 (mttm) cc_final: 0.7723 (mttm) REVERT: A 854 LEU cc_start: 0.8297 (tp) cc_final: 0.7661 (tp) REVERT: A 856 ARG cc_start: 0.7393 (mmt90) cc_final: 0.6850 (ttm-80) REVERT: A 858 TYR cc_start: 0.6987 (m-80) cc_final: 0.6595 (m-80) REVERT: A 874 GLU cc_start: 0.7591 (pp20) cc_final: 0.7287 (pp20) REVERT: A 875 LYS cc_start: 0.7615 (mttp) cc_final: 0.6898 (mmtm) REVERT: A 884 GLN cc_start: 0.7518 (mm-40) cc_final: 0.7070 (mm-40) REVERT: A 886 LEU cc_start: 0.8877 (tp) cc_final: 0.8340 (tp) REVERT: A 935 HIS cc_start: 0.8024 (t-90) cc_final: 0.7652 (t70) REVERT: A 941 GLN cc_start: 0.7512 (mm110) cc_final: 0.7197 (mm-40) REVERT: A 942 MET cc_start: 0.2881 (mtt) cc_final: 0.2466 (mtt) REVERT: A 943 LEU cc_start: 0.8340 (tp) cc_final: 0.7624 (tp) REVERT: A 970 LYS cc_start: 0.6285 (pttm) cc_final: 0.5846 (pttm) REVERT: A 971 LEU cc_start: 0.7973 (tp) cc_final: 0.6124 (tp) REVERT: A 975 ASN cc_start: 0.8016 (m-40) cc_final: 0.7805 (m-40) REVERT: A 983 VAL cc_start: 0.8336 (m) cc_final: 0.7892 (m) REVERT: A 1002 LEU cc_start: 0.8427 (mm) cc_final: 0.7694 (mp) REVERT: A 1010 GLU cc_start: 0.7791 (pm20) cc_final: 0.7572 (pm20) REVERT: A 1012 LYS cc_start: 0.8507 (mmtt) cc_final: 0.7971 (mttt) REVERT: A 1016 GLU cc_start: 0.8491 (pt0) cc_final: 0.8168 (pt0) REVERT: A 1022 LYS cc_start: 0.7714 (mppt) cc_final: 0.7300 (mppt) REVERT: B 419 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7704 (mmtp) REVERT: B 484 ASP cc_start: 0.7847 (p0) cc_final: 0.7631 (p0) REVERT: B 572 ILE cc_start: 0.8261 (pt) cc_final: 0.8028 (pt) REVERT: B 637 GLU cc_start: 0.8061 (tm-30) cc_final: 0.7157 (tt0) REVERT: B 652 GLU cc_start: 0.6218 (mp0) cc_final: 0.5943 (mp0) REVERT: B 659 MET cc_start: 0.7787 (tpt) cc_final: 0.7166 (tpt) REVERT: B 784 CYS cc_start: 0.8120 (m) cc_final: 0.7757 (m) REVERT: B 799 GLU cc_start: 0.7174 (pp20) cc_final: 0.6588 (pp20) REVERT: B 813 ARG cc_start: 0.8405 (mtp180) cc_final: 0.7957 (mtp180) REVERT: B 814 LEU cc_start: 0.8647 (mt) cc_final: 0.8436 (mt) REVERT: B 828 LYS cc_start: 0.8416 (mmtt) cc_final: 0.7836 (mmtt) REVERT: B 834 CYS cc_start: 0.8116 (m) cc_final: 0.7595 (m) REVERT: B 854 LEU cc_start: 0.8130 (tp) cc_final: 0.7568 (tp) REVERT: B 858 TYR cc_start: 0.6775 (m-80) cc_final: 0.6338 (m-80) REVERT: B 874 GLU cc_start: 0.7621 (tm-30) cc_final: 0.7257 (tm-30) REVERT: B 875 LYS cc_start: 0.7828 (mttp) cc_final: 0.7495 (mttp) REVERT: B 882 ASN cc_start: 0.7933 (t0) cc_final: 0.6797 (t0) REVERT: B 884 GLN cc_start: 0.7807 (mm-40) cc_final: 0.7597 (mm-40) REVERT: B 886 LEU cc_start: 0.8995 (tp) cc_final: 0.8614 (tp) REVERT: B 901 LEU cc_start: 0.8112 (mt) cc_final: 0.7896 (mt) REVERT: B 935 HIS cc_start: 0.8020 (t-90) cc_final: 0.7676 (t70) REVERT: B 939 LYS cc_start: 0.8180 (mppt) cc_final: 0.7526 (mppt) REVERT: B 956 TRP cc_start: 0.7349 (t60) cc_final: 0.7140 (t60) REVERT: B 971 LEU cc_start: 0.8164 (tp) cc_final: 0.7253 (tp) REVERT: B 1010 GLU cc_start: 0.7959 (tm-30) cc_final: 0.7533 (tm-30) REVERT: B 1012 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8385 (mmtt) REVERT: C 334 LYS cc_start: 0.8453 (pttp) cc_final: 0.8173 (pttm) REVERT: C 376 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7155 (mm-30) REVERT: C 381 TYR cc_start: 0.7964 (t80) cc_final: 0.7343 (t80) REVERT: C 524 PHE cc_start: 0.6012 (t80) cc_final: 0.5527 (t80) REVERT: C 562 ASN cc_start: 0.7605 (t0) cc_final: 0.7272 (t0) REVERT: C 659 MET cc_start: 0.7561 (tpt) cc_final: 0.6848 (tpt) REVERT: C 679 LEU cc_start: 0.8369 (mt) cc_final: 0.8155 (mt) REVERT: C 731 PHE cc_start: 0.7691 (m-10) cc_final: 0.7331 (m-10) REVERT: C 758 LEU cc_start: 0.7959 (tp) cc_final: 0.7756 (tp) REVERT: C 763 GLN cc_start: 0.8223 (mt0) cc_final: 0.7991 (mt0) REVERT: C 772 LEU cc_start: 0.8570 (tp) cc_final: 0.8255 (tp) REVERT: C 784 CYS cc_start: 0.8397 (m) cc_final: 0.8137 (m) REVERT: C 796 LYS cc_start: 0.7858 (mmmm) cc_final: 0.7604 (mmmm) REVERT: C 799 GLU cc_start: 0.7368 (pp20) cc_final: 0.6933 (pp20) REVERT: C 810 PHE cc_start: 0.6396 (t80) cc_final: 0.6186 (t80) REVERT: C 813 ARG cc_start: 0.8695 (mtp180) cc_final: 0.8178 (mtp180) REVERT: C 826 LEU cc_start: 0.7818 (tp) cc_final: 0.6231 (tp) REVERT: C 828 LYS cc_start: 0.8253 (mttm) cc_final: 0.7704 (mttm) REVERT: C 834 CYS cc_start: 0.7760 (m) cc_final: 0.7347 (m) REVERT: C 858 TYR cc_start: 0.6746 (m-80) cc_final: 0.6410 (m-80) REVERT: C 874 GLU cc_start: 0.7687 (pp20) cc_final: 0.7298 (pp20) REVERT: C 884 GLN cc_start: 0.7925 (mm110) cc_final: 0.7625 (mm110) REVERT: C 885 LYS cc_start: 0.7864 (mttp) cc_final: 0.7640 (mttp) REVERT: C 901 LEU cc_start: 0.7839 (mt) cc_final: 0.7632 (mt) REVERT: C 905 LEU cc_start: 0.8346 (tp) cc_final: 0.8000 (tp) REVERT: C 912 THR cc_start: 0.7308 (t) cc_final: 0.7028 (t) REVERT: C 935 HIS cc_start: 0.7750 (t-90) cc_final: 0.7418 (t70) REVERT: C 941 GLN cc_start: 0.7449 (mm-40) cc_final: 0.6862 (mm-40) REVERT: C 943 LEU cc_start: 0.8429 (tp) cc_final: 0.7678 (tp) REVERT: D 484 ASP cc_start: 0.8066 (p0) cc_final: 0.7844 (p0) REVERT: D 524 PHE cc_start: 0.6323 (t80) cc_final: 0.5781 (t80) REVERT: D 650 LYS cc_start: 0.8257 (tttt) cc_final: 0.7364 (tttt) REVERT: D 652 GLU cc_start: 0.6446 (mp0) cc_final: 0.5950 (mp0) REVERT: D 659 MET cc_start: 0.7658 (tpt) cc_final: 0.6978 (tpt) REVERT: D 661 HIS cc_start: 0.7510 (m-70) cc_final: 0.7236 (m-70) REVERT: D 731 PHE cc_start: 0.7665 (m-10) cc_final: 0.7420 (m-10) REVERT: D 784 CYS cc_start: 0.8352 (m) cc_final: 0.8093 (m) REVERT: D 799 GLU cc_start: 0.7593 (pp20) cc_final: 0.7384 (pp20) REVERT: D 810 PHE cc_start: 0.6550 (t80) cc_final: 0.5774 (t80) REVERT: D 813 ARG cc_start: 0.8253 (mtp180) cc_final: 0.7976 (mtp180) REVERT: D 820 LYS cc_start: 0.8002 (pttm) cc_final: 0.7524 (pttm) REVERT: D 826 LEU cc_start: 0.8302 (tp) cc_final: 0.7669 (tp) REVERT: D 828 LYS cc_start: 0.8583 (mttm) cc_final: 0.8218 (mttm) REVERT: D 858 TYR cc_start: 0.7019 (m-80) cc_final: 0.6670 (m-80) REVERT: D 875 LYS cc_start: 0.7659 (mttp) cc_final: 0.7456 (mttm) REVERT: D 886 LEU cc_start: 0.9010 (tp) cc_final: 0.8808 (tp) REVERT: D 913 HIS cc_start: 0.7885 (m90) cc_final: 0.6787 (m170) REVERT: D 929 LEU cc_start: 0.8551 (mt) cc_final: 0.8314 (mt) REVERT: D 935 HIS cc_start: 0.8153 (t-90) cc_final: 0.7837 (t70) REVERT: D 941 GLN cc_start: 0.7830 (mm-40) cc_final: 0.7469 (mm-40) REVERT: D 969 ARG cc_start: 0.7539 (mmp80) cc_final: 0.6832 (mmp80) REVERT: D 989 VAL cc_start: 0.8485 (p) cc_final: 0.8223 (m) REVERT: D 1002 LEU cc_start: 0.8388 (mm) cc_final: 0.8042 (mp) REVERT: D 1010 GLU cc_start: 0.7461 (pm20) cc_final: 0.7157 (pm20) REVERT: D 1012 LYS cc_start: 0.8605 (mmtt) cc_final: 0.8402 (mttt) REVERT: E 484 ASP cc_start: 0.7715 (p0) cc_final: 0.7448 (p0) REVERT: E 524 PHE cc_start: 0.6429 (t80) cc_final: 0.5883 (t80) REVERT: E 645 MET cc_start: 0.7014 (mmp) cc_final: 0.6758 (mmp) REVERT: E 659 MET cc_start: 0.7779 (tpt) cc_final: 0.7131 (tpt) REVERT: E 731 PHE cc_start: 0.7742 (m-10) cc_final: 0.7422 (m-10) REVERT: E 774 LEU cc_start: 0.7665 (mt) cc_final: 0.7353 (mt) REVERT: E 784 CYS cc_start: 0.8205 (m) cc_final: 0.7451 (m) REVERT: E 799 GLU cc_start: 0.7292 (pp20) cc_final: 0.6884 (pp20) REVERT: E 810 PHE cc_start: 0.6400 (t80) cc_final: 0.6149 (t80) REVERT: E 814 LEU cc_start: 0.8707 (mt) cc_final: 0.8477 (mt) REVERT: E 820 LYS cc_start: 0.8215 (pttm) cc_final: 0.8004 (pttm) REVERT: E 826 LEU cc_start: 0.8194 (tp) cc_final: 0.7123 (tp) REVERT: E 828 LYS cc_start: 0.8273 (mmtt) cc_final: 0.8064 (mttt) REVERT: E 831 LEU cc_start: 0.8670 (mp) cc_final: 0.8383 (mp) REVERT: E 834 CYS cc_start: 0.8292 (m) cc_final: 0.7752 (m) REVERT: E 854 LEU cc_start: 0.8425 (tp) cc_final: 0.8151 (tp) REVERT: E 874 GLU cc_start: 0.7788 (pp20) cc_final: 0.7497 (tp30) REVERT: E 875 LYS cc_start: 0.7688 (mttp) cc_final: 0.7246 (mttp) REVERT: E 878 ASP cc_start: 0.5243 (p0) cc_final: 0.4679 (p0) REVERT: E 884 GLN cc_start: 0.7539 (mm-40) cc_final: 0.7146 (mm110) REVERT: E 901 LEU cc_start: 0.7906 (mt) cc_final: 0.7684 (mt) REVERT: E 917 ARG cc_start: 0.6948 (ttt90) cc_final: 0.6583 (mmm-85) REVERT: E 935 HIS cc_start: 0.8176 (t-90) cc_final: 0.7895 (t70) REVERT: E 1012 LYS cc_start: 0.8544 (mmtt) cc_final: 0.7784 (mmtm) REVERT: E 1016 GLU cc_start: 0.8640 (pt0) cc_final: 0.8267 (pt0) REVERT: E 1022 LYS cc_start: 0.7918 (mppt) cc_final: 0.7660 (mppt) REVERT: F 136 TYR cc_start: 0.7203 (m-80) cc_final: 0.6763 (m-80) REVERT: F 519 MET cc_start: 0.6616 (tmm) cc_final: 0.6097 (tmm) REVERT: F 523 GLU cc_start: 0.7771 (pt0) cc_final: 0.7057 (pt0) REVERT: F 562 ASN cc_start: 0.7292 (p0) cc_final: 0.7087 (p0) REVERT: F 645 MET cc_start: 0.7007 (mmp) cc_final: 0.6548 (mmp) REVERT: F 650 LYS cc_start: 0.8185 (tttt) cc_final: 0.7924 (tttt) REVERT: F 652 GLU cc_start: 0.6540 (mp0) cc_final: 0.6081 (mp0) REVERT: F 659 MET cc_start: 0.7679 (tpt) cc_final: 0.6864 (tpt) REVERT: F 661 HIS cc_start: 0.7407 (m90) cc_final: 0.7101 (m90) REVERT: F 731 PHE cc_start: 0.7825 (m-10) cc_final: 0.7498 (m-10) REVERT: F 744 ASP cc_start: 0.8449 (t0) cc_final: 0.8218 (t0) REVERT: F 760 GLU cc_start: 0.8213 (pm20) cc_final: 0.7592 (mp0) REVERT: F 774 LEU cc_start: 0.7854 (mt) cc_final: 0.7624 (mt) REVERT: F 783 CYS cc_start: 0.7525 (p) cc_final: 0.7317 (p) REVERT: F 784 CYS cc_start: 0.7965 (m) cc_final: 0.7624 (m) REVERT: F 799 GLU cc_start: 0.7335 (pp20) cc_final: 0.6999 (pp20) REVERT: F 820 LYS cc_start: 0.7928 (pttm) cc_final: 0.7686 (pttm) REVERT: F 826 LEU cc_start: 0.8373 (tp) cc_final: 0.7259 (tp) REVERT: F 854 LEU cc_start: 0.8307 (tp) cc_final: 0.7176 (tp) REVERT: F 856 ARG cc_start: 0.7396 (mtp85) cc_final: 0.6612 (ttm-80) REVERT: F 858 TYR cc_start: 0.6787 (m-80) cc_final: 0.6400 (m-80) REVERT: F 874 GLU cc_start: 0.7668 (pp20) cc_final: 0.7421 (pp20) REVERT: F 875 LYS cc_start: 0.7791 (mttm) cc_final: 0.7103 (mttm) REVERT: F 882 ASN cc_start: 0.7733 (t0) cc_final: 0.6944 (t0) REVERT: F 884 GLN cc_start: 0.7562 (mm-40) cc_final: 0.7330 (mm110) REVERT: F 886 LEU cc_start: 0.8832 (tp) cc_final: 0.8546 (tp) REVERT: F 935 HIS cc_start: 0.7883 (t-90) cc_final: 0.7580 (t70) REVERT: F 943 LEU cc_start: 0.8607 (tp) cc_final: 0.8269 (tp) REVERT: F 956 TRP cc_start: 0.7392 (t60) cc_final: 0.7062 (t60) REVERT: F 969 ARG cc_start: 0.7292 (mmp-170) cc_final: 0.6921 (mmp80) REVERT: F 970 LYS cc_start: 0.7415 (pttp) cc_final: 0.6936 (pttp) REVERT: F 973 LEU cc_start: 0.7913 (mm) cc_final: 0.6951 (mm) REVERT: F 1012 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8211 (mttt) REVERT: F 1016 GLU cc_start: 0.8616 (pt0) cc_final: 0.8125 (pt0) REVERT: F 1018 LEU cc_start: 0.8840 (mt) cc_final: 0.8610 (pp) REVERT: F 1022 LYS cc_start: 0.7771 (mppt) cc_final: 0.7457 (mppt) REVERT: F 1031 ILE cc_start: 0.2435 (mm) cc_final: 0.2017 (mm) REVERT: G 293 ILE cc_start: 0.7956 (tp) cc_final: 0.7500 (tp) REVERT: G 484 ASP cc_start: 0.8241 (p0) cc_final: 0.7977 (p0) REVERT: G 645 MET cc_start: 0.7071 (mmp) cc_final: 0.6654 (mmp) REVERT: G 652 GLU cc_start: 0.6242 (mp0) cc_final: 0.5954 (mp0) REVERT: G 659 MET cc_start: 0.7714 (tpt) cc_final: 0.7006 (tpt) REVERT: G 675 LYS cc_start: 0.7792 (tppp) cc_final: 0.7502 (tppp) REVERT: G 679 LEU cc_start: 0.8292 (mt) cc_final: 0.7918 (mt) REVERT: G 731 PHE cc_start: 0.7694 (m-10) cc_final: 0.7480 (m-10) REVERT: G 772 LEU cc_start: 0.8266 (tp) cc_final: 0.7470 (tp) REVERT: G 774 LEU cc_start: 0.8243 (mt) cc_final: 0.7857 (mt) REVERT: G 781 HIS cc_start: 0.6599 (t70) cc_final: 0.5692 (t70) REVERT: G 784 CYS cc_start: 0.8219 (m) cc_final: 0.7501 (m) REVERT: G 796 LYS cc_start: 0.7488 (mmtt) cc_final: 0.6023 (mmtt) REVERT: G 798 VAL cc_start: 0.8325 (m) cc_final: 0.7712 (m) REVERT: G 799 GLU cc_start: 0.6867 (tm-30) cc_final: 0.5782 (tm-30) REVERT: G 810 PHE cc_start: 0.6429 (t80) cc_final: 0.6226 (t80) REVERT: G 814 LEU cc_start: 0.8733 (mt) cc_final: 0.8444 (mt) REVERT: G 846 LEU cc_start: 0.7891 (mt) cc_final: 0.7658 (mt) REVERT: G 854 LEU cc_start: 0.7955 (tp) cc_final: 0.7196 (tp) REVERT: G 858 TYR cc_start: 0.6887 (m-80) cc_final: 0.6654 (m-80) REVERT: G 874 GLU cc_start: 0.7714 (pp20) cc_final: 0.7333 (tp30) REVERT: G 875 LYS cc_start: 0.7868 (mttp) cc_final: 0.7352 (mttm) REVERT: G 915 TYR cc_start: 0.7251 (m-10) cc_final: 0.6988 (m-10) REVERT: G 935 HIS cc_start: 0.7666 (t70) cc_final: 0.7318 (t70) REVERT: G 941 GLN cc_start: 0.7648 (mm-40) cc_final: 0.7396 (mm-40) REVERT: G 971 LEU cc_start: 0.8171 (tp) cc_final: 0.7913 (tp) REVERT: G 983 VAL cc_start: 0.8446 (m) cc_final: 0.8122 (p) REVERT: G 1002 LEU cc_start: 0.8493 (mm) cc_final: 0.7210 (mp) REVERT: G 1012 LYS cc_start: 0.8689 (mmtt) cc_final: 0.7763 (mttt) REVERT: G 1016 GLU cc_start: 0.8520 (pt0) cc_final: 0.8165 (pt0) REVERT: H 419 LYS cc_start: 0.6923 (mmpt) cc_final: 0.6657 (mmmt) REVERT: H 637 GLU cc_start: 0.7498 (tm-30) cc_final: 0.7220 (tt0) REVERT: H 664 SER cc_start: 0.8682 (p) cc_final: 0.8430 (p) REVERT: H 731 PHE cc_start: 0.7760 (m-10) cc_final: 0.7418 (m-10) REVERT: H 784 CYS cc_start: 0.8366 (m) cc_final: 0.7904 (m) REVERT: H 796 LYS cc_start: 0.8669 (tptt) cc_final: 0.8096 (tppp) REVERT: H 799 GLU cc_start: 0.7301 (pp20) cc_final: 0.6868 (pp20) REVERT: H 810 PHE cc_start: 0.6865 (t80) cc_final: 0.6284 (t80) REVERT: H 814 LEU cc_start: 0.8670 (mt) cc_final: 0.8413 (mt) REVERT: H 820 LYS cc_start: 0.8108 (pttm) cc_final: 0.7653 (pttm) REVERT: H 828 LYS cc_start: 0.8365 (mmtt) cc_final: 0.7789 (mmtt) REVERT: H 852 HIS cc_start: 0.8873 (m90) cc_final: 0.8621 (m90) REVERT: H 858 TYR cc_start: 0.6719 (m-80) cc_final: 0.6460 (m-80) REVERT: H 874 GLU cc_start: 0.7651 (pp20) cc_final: 0.7154 (tp30) REVERT: H 875 LYS cc_start: 0.7835 (mttp) cc_final: 0.7553 (mttp) REVERT: H 882 ASN cc_start: 0.8154 (t0) cc_final: 0.7307 (t0) REVERT: H 884 GLN cc_start: 0.8182 (mm110) cc_final: 0.7783 (mm110) REVERT: H 971 LEU cc_start: 0.8161 (tp) cc_final: 0.7536 (tp) REVERT: H 983 VAL cc_start: 0.8443 (m) cc_final: 0.7902 (m) REVERT: H 984 VAL cc_start: 0.6432 (t) cc_final: 0.6165 (t) REVERT: H 989 VAL cc_start: 0.8674 (p) cc_final: 0.8297 (t) REVERT: H 1010 GLU cc_start: 0.7515 (pm20) cc_final: 0.6768 (pm20) REVERT: I 228 LYS cc_start: 0.8166 (pttp) cc_final: 0.7707 (pttp) REVERT: I 247 ASP cc_start: 0.5445 (m-30) cc_final: 0.5164 (m-30) REVERT: I 389 ARG cc_start: 0.6882 (pmt170) cc_final: 0.6401 (mpp-170) REVERT: I 390 GLU cc_start: 0.4112 (pm20) cc_final: 0.3801 (pm20) REVERT: I 659 MET cc_start: 0.7727 (tpt) cc_final: 0.7063 (tpt) REVERT: I 669 LYS cc_start: 0.8503 (ptpt) cc_final: 0.8114 (ptpt) REVERT: I 675 LYS cc_start: 0.7949 (tptt) cc_final: 0.7679 (tptt) REVERT: I 677 LEU cc_start: 0.8690 (tp) cc_final: 0.8280 (tp) REVERT: I 679 LEU cc_start: 0.8308 (mt) cc_final: 0.7991 (mt) REVERT: I 731 PHE cc_start: 0.7748 (m-10) cc_final: 0.7524 (m-10) REVERT: I 772 LEU cc_start: 0.8648 (tp) cc_final: 0.8150 (tp) REVERT: I 774 LEU cc_start: 0.8197 (mt) cc_final: 0.7933 (mt) REVERT: I 784 CYS cc_start: 0.8027 (m) cc_final: 0.7526 (m) REVERT: I 799 GLU cc_start: 0.7068 (pp20) cc_final: 0.6552 (pp20) REVERT: I 805 ASN cc_start: 0.8396 (p0) cc_final: 0.8039 (m-40) REVERT: I 810 PHE cc_start: 0.6266 (t80) cc_final: 0.5795 (t80) REVERT: I 828 LYS cc_start: 0.8238 (mttm) cc_final: 0.7868 (mttm) REVERT: I 844 LEU cc_start: 0.9042 (mp) cc_final: 0.8810 (mm) REVERT: I 846 LEU cc_start: 0.7693 (mt) cc_final: 0.7463 (mt) REVERT: I 858 TYR cc_start: 0.6751 (m-80) cc_final: 0.6261 (m-80) REVERT: I 874 GLU cc_start: 0.7463 (pp20) cc_final: 0.7084 (pp20) REVERT: I 875 LYS cc_start: 0.7811 (mttm) cc_final: 0.7174 (mttp) REVERT: I 886 LEU cc_start: 0.9010 (tp) cc_final: 0.8475 (tp) REVERT: I 913 HIS cc_start: 0.7540 (m170) cc_final: 0.7294 (m170) REVERT: I 935 HIS cc_start: 0.8115 (t-90) cc_final: 0.7876 (t70) REVERT: I 947 ASN cc_start: 0.7753 (m-40) cc_final: 0.7446 (m-40) REVERT: I 970 LYS cc_start: 0.6786 (pttp) cc_final: 0.4871 (pttp) REVERT: I 983 VAL cc_start: 0.8548 (m) cc_final: 0.8022 (p) REVERT: I 1010 GLU cc_start: 0.7351 (pm20) cc_final: 0.6904 (pm20) REVERT: I 1012 LYS cc_start: 0.8510 (mmtt) cc_final: 0.7884 (mttt) REVERT: I 1016 GLU cc_start: 0.8484 (pt0) cc_final: 0.8077 (pt0) REVERT: I 1022 LYS cc_start: 0.7580 (mppt) cc_final: 0.7284 (mppt) REVERT: J 513 PHE cc_start: 0.6764 (m-80) cc_final: 0.6414 (m-80) REVERT: J 523 GLU cc_start: 0.7802 (pt0) cc_final: 0.7498 (pt0) REVERT: J 603 ARG cc_start: 0.8082 (mpt180) cc_final: 0.7827 (mmt-90) REVERT: J 640 PHE cc_start: 0.6512 (t80) cc_final: 0.6267 (t80) REVERT: J 650 LYS cc_start: 0.8169 (tttm) cc_final: 0.7944 (tttm) REVERT: J 652 GLU cc_start: 0.6150 (mp0) cc_final: 0.5764 (mp0) REVERT: J 731 PHE cc_start: 0.7865 (m-10) cc_final: 0.7434 (m-10) REVERT: J 774 LEU cc_start: 0.7985 (mt) cc_final: 0.7383 (mt) REVERT: J 784 CYS cc_start: 0.8160 (m) cc_final: 0.7703 (m) REVERT: J 795 GLN cc_start: 0.7929 (mp-120) cc_final: 0.7708 (mp10) REVERT: J 799 GLU cc_start: 0.7254 (pp20) cc_final: 0.6973 (pp20) REVERT: J 810 PHE cc_start: 0.6567 (t80) cc_final: 0.5899 (t80) REVERT: J 813 ARG cc_start: 0.8559 (ptm160) cc_final: 0.8085 (ptm160) REVERT: J 814 LEU cc_start: 0.8858 (mt) cc_final: 0.8619 (mt) REVERT: J 820 LYS cc_start: 0.7962 (pttm) cc_final: 0.7585 (pttm) REVERT: J 826 LEU cc_start: 0.7988 (tp) cc_final: 0.7421 (tp) REVERT: J 829 LEU cc_start: 0.8168 (tp) cc_final: 0.7938 (tp) REVERT: J 830 TRP cc_start: 0.6775 (m-10) cc_final: 0.6311 (m-10) REVERT: J 871 VAL cc_start: 0.6178 (t) cc_final: 0.5825 (t) REVERT: J 874 GLU cc_start: 0.7639 (pp20) cc_final: 0.7308 (pp20) REVERT: J 884 GLN cc_start: 0.7682 (mm-40) cc_final: 0.7333 (mm-40) REVERT: J 901 LEU cc_start: 0.8217 (mt) cc_final: 0.7992 (mt) REVERT: J 907 THR cc_start: 0.7344 (p) cc_final: 0.7062 (p) REVERT: J 909 GLN cc_start: 0.8070 (mm-40) cc_final: 0.7835 (mm-40) REVERT: J 912 THR cc_start: 0.7415 (t) cc_final: 0.7029 (t) REVERT: J 915 TYR cc_start: 0.6905 (m-10) cc_final: 0.6683 (m-10) REVERT: J 929 LEU cc_start: 0.8679 (mt) cc_final: 0.8406 (mt) REVERT: J 935 HIS cc_start: 0.7819 (t-90) cc_final: 0.7453 (t70) REVERT: J 946 ASP cc_start: 0.7130 (t0) cc_final: 0.6921 (t0) REVERT: J 970 LYS cc_start: 0.7823 (pttp) cc_final: 0.7315 (pttp) REVERT: J 971 LEU cc_start: 0.8217 (tp) cc_final: 0.7228 (tp) REVERT: J 975 ASN cc_start: 0.8172 (m-40) cc_final: 0.7773 (m-40) REVERT: J 1000 LEU cc_start: 0.7142 (tp) cc_final: 0.6731 (tp) REVERT: J 1002 LEU cc_start: 0.8018 (mm) cc_final: 0.7357 (mp) REVERT: J 1010 GLU cc_start: 0.7738 (pm20) cc_final: 0.7206 (pm20) REVERT: J 1012 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8253 (mttt) REVERT: J 1016 GLU cc_start: 0.8759 (pt0) cc_final: 0.8445 (pt0) REVERT: J 1022 LYS cc_start: 0.7676 (mppt) cc_final: 0.7319 (mppt) REVERT: J 1030 GLU cc_start: 0.7100 (tp30) cc_final: 0.6406 (tm-30) REVERT: K 280 ASN cc_start: 0.6310 (m-40) cc_final: 0.6017 (m-40) REVERT: K 524 PHE cc_start: 0.6529 (t80) cc_final: 0.6172 (t80) REVERT: K 600 GLN cc_start: 0.6891 (mp10) cc_final: 0.6317 (mp-120) REVERT: K 632 LEU cc_start: 0.8717 (mm) cc_final: 0.8453 (mm) REVERT: K 645 MET cc_start: 0.7040 (mmt) cc_final: 0.6794 (mmt) REVERT: K 650 LYS cc_start: 0.8125 (tttt) cc_final: 0.7695 (tttt) REVERT: K 652 GLU cc_start: 0.6470 (mp0) cc_final: 0.6209 (mp0) REVERT: K 659 MET cc_start: 0.7556 (tpt) cc_final: 0.6980 (tpt) REVERT: K 661 HIS cc_start: 0.7600 (m90) cc_final: 0.7047 (m90) REVERT: K 731 PHE cc_start: 0.7729 (m-10) cc_final: 0.7278 (m-10) REVERT: K 744 ASP cc_start: 0.8338 (t0) cc_final: 0.8110 (t0) REVERT: K 774 LEU cc_start: 0.7933 (mt) cc_final: 0.7553 (mt) REVERT: K 783 CYS cc_start: 0.7580 (p) cc_final: 0.7270 (p) REVERT: K 784 CYS cc_start: 0.8196 (m) cc_final: 0.7517 (m) REVERT: K 799 GLU cc_start: 0.7299 (pp20) cc_final: 0.6840 (pp20) REVERT: K 803 SER cc_start: 0.7928 (m) cc_final: 0.7304 (m) REVERT: K 810 PHE cc_start: 0.6936 (t80) cc_final: 0.6430 (t80) REVERT: K 814 LEU cc_start: 0.8799 (mt) cc_final: 0.8529 (mt) REVERT: K 828 LYS cc_start: 0.8378 (mttm) cc_final: 0.7738 (mttm) REVERT: K 831 LEU cc_start: 0.8454 (mp) cc_final: 0.8179 (mp) REVERT: K 834 CYS cc_start: 0.7925 (m) cc_final: 0.7547 (m) REVERT: K 858 TYR cc_start: 0.7113 (m-80) cc_final: 0.6883 (m-80) REVERT: K 884 GLN cc_start: 0.7745 (mm-40) cc_final: 0.7218 (mm-40) REVERT: K 935 HIS cc_start: 0.7987 (t-90) cc_final: 0.7709 (t70) REVERT: K 942 MET cc_start: 0.3336 (mtp) cc_final: 0.2578 (mtp) REVERT: K 956 TRP cc_start: 0.7291 (t60) cc_final: 0.7034 (t60) REVERT: K 970 LYS cc_start: 0.6862 (pttp) cc_final: 0.6470 (pttp) REVERT: K 983 VAL cc_start: 0.8788 (m) cc_final: 0.8331 (p) REVERT: K 1002 LEU cc_start: 0.8215 (mm) cc_final: 0.7735 (mm) REVERT: K 1010 GLU cc_start: 0.7531 (pm20) cc_final: 0.7178 (pm20) REVERT: L 205 PHE cc_start: 0.7218 (t80) cc_final: 0.5929 (m-80) REVERT: L 524 PHE cc_start: 0.6434 (t80) cc_final: 0.5945 (t80) REVERT: L 603 ARG cc_start: 0.7428 (mpt180) cc_final: 0.7212 (mtt90) REVERT: L 632 LEU cc_start: 0.8725 (mt) cc_final: 0.8418 (mt) REVERT: L 637 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7152 (tt0) REVERT: L 650 LYS cc_start: 0.8308 (tttt) cc_final: 0.7490 (tttt) REVERT: L 659 MET cc_start: 0.7707 (tpt) cc_final: 0.7068 (tpt) REVERT: L 731 PHE cc_start: 0.7692 (m-10) cc_final: 0.7402 (m-10) REVERT: L 744 ASP cc_start: 0.8246 (t0) cc_final: 0.7808 (t0) REVERT: L 758 LEU cc_start: 0.8071 (tp) cc_final: 0.7775 (tp) REVERT: L 760 GLU cc_start: 0.8246 (pm20) cc_final: 0.7987 (pm20) REVERT: L 772 LEU cc_start: 0.8566 (tp) cc_final: 0.8321 (tp) REVERT: L 774 LEU cc_start: 0.7830 (mt) cc_final: 0.7555 (mt) REVERT: L 783 CYS cc_start: 0.7930 (p) cc_final: 0.7727 (p) REVERT: L 784 CYS cc_start: 0.8390 (m) cc_final: 0.7949 (m) REVERT: L 799 GLU cc_start: 0.7348 (pp20) cc_final: 0.6750 (pp20) REVERT: L 810 PHE cc_start: 0.6875 (t80) cc_final: 0.6570 (t80) REVERT: L 826 LEU cc_start: 0.7889 (tp) cc_final: 0.7513 (tp) REVERT: L 828 LYS cc_start: 0.8513 (mttm) cc_final: 0.7782 (mttm) REVERT: L 831 LEU cc_start: 0.8584 (mp) cc_final: 0.8272 (mp) REVERT: L 834 CYS cc_start: 0.8068 (m) cc_final: 0.7529 (m) REVERT: L 858 TYR cc_start: 0.6797 (m-80) cc_final: 0.6502 (m-80) REVERT: L 874 GLU cc_start: 0.7812 (pp20) cc_final: 0.7260 (tm-30) REVERT: L 882 ASN cc_start: 0.7668 (t0) cc_final: 0.6870 (t0) REVERT: L 884 GLN cc_start: 0.8059 (mm110) cc_final: 0.7832 (mm-40) REVERT: L 886 LEU cc_start: 0.8937 (tp) cc_final: 0.8689 (tp) REVERT: L 901 LEU cc_start: 0.8151 (mt) cc_final: 0.7909 (mt) REVERT: L 935 HIS cc_start: 0.7863 (t70) cc_final: 0.7471 (t70) REVERT: L 1002 LEU cc_start: 0.8147 (mp) cc_final: 0.7858 (mp) outliers start: 4 outliers final: 0 residues processed: 2481 average time/residue: 0.7237 time to fit residues: 3076.2849 Evaluate side-chains 2318 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2318 time to evaluate : 6.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 895 optimal weight: 10.0000 chunk 104 optimal weight: 5.9990 chunk 529 optimal weight: 8.9990 chunk 678 optimal weight: 4.9990 chunk 525 optimal weight: 6.9990 chunk 781 optimal weight: 0.9980 chunk 518 optimal weight: 7.9990 chunk 925 optimal weight: 1.9990 chunk 579 optimal weight: 7.9990 chunk 564 optimal weight: 3.9990 chunk 427 optimal weight: 7.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 600 GLN ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 ASN ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN B 768 ASN ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 600 GLN ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 965 ASN ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 795 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 909 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 965 ASN ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 764 HIS H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN ** I 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 965 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 965 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 355 GLN L 356 HIS ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 965 ASN ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5555 moved from start: 0.3173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 78324 Z= 0.381 Angle : 0.908 13.017 105672 Z= 0.478 Chirality : 0.049 0.308 12144 Planarity : 0.006 0.134 13284 Dihedral : 6.654 64.728 10284 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 35.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 15.42 % Favored : 84.58 % Rotamer: Outliers : 0.03 % Allowed : 2.08 % Favored : 97.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -2.77 (0.08), residues: 9528 helix: -0.43 (0.08), residues: 4200 sheet: -3.25 (0.13), residues: 1224 loop : -2.88 (0.09), residues: 4104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP G 239 HIS 0.013 0.002 HIS G 913 PHE 0.046 0.002 PHE G 249 TYR 0.030 0.002 TYR D 530 ARG 0.017 0.001 ARG C 362 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2481 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2478 time to evaluate : 6.401 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: A 137 ARG cc_start: 0.8702 (ptt90) cc_final: 0.7985 (ttp-110) REVERT: A 484 ASP cc_start: 0.8311 (p0) cc_final: 0.8030 (p0) REVERT: A 570 TYR cc_start: 0.6600 (m-10) cc_final: 0.6141 (m-10) REVERT: A 608 LYS cc_start: 0.8511 (tttt) cc_final: 0.8246 (tttt) REVERT: A 645 MET cc_start: 0.7590 (mmp) cc_final: 0.7149 (mmp) REVERT: A 659 MET cc_start: 0.7827 (tpt) cc_final: 0.7129 (tpt) REVERT: A 677 LEU cc_start: 0.8545 (tp) cc_final: 0.8268 (tp) REVERT: A 679 LEU cc_start: 0.8213 (mt) cc_final: 0.7794 (mt) REVERT: A 731 PHE cc_start: 0.7895 (m-10) cc_final: 0.7625 (m-10) REVERT: A 772 LEU cc_start: 0.8567 (tp) cc_final: 0.8126 (tt) REVERT: A 783 CYS cc_start: 0.8234 (p) cc_final: 0.7922 (p) REVERT: A 784 CYS cc_start: 0.8514 (m) cc_final: 0.7816 (m) REVERT: A 797 LEU cc_start: 0.8608 (mm) cc_final: 0.8335 (mm) REVERT: A 798 VAL cc_start: 0.8506 (m) cc_final: 0.7238 (m) REVERT: A 799 GLU cc_start: 0.7150 (pp20) cc_final: 0.6904 (pp20) REVERT: A 810 PHE cc_start: 0.6931 (t80) cc_final: 0.6673 (t80) REVERT: A 820 LYS cc_start: 0.8344 (pttm) cc_final: 0.8125 (pttm) REVERT: A 826 LEU cc_start: 0.8065 (tp) cc_final: 0.7760 (tp) REVERT: A 828 LYS cc_start: 0.8521 (mttm) cc_final: 0.8051 (mttm) REVERT: A 831 LEU cc_start: 0.8573 (mp) cc_final: 0.8272 (mt) REVERT: A 834 CYS cc_start: 0.8354 (m) cc_final: 0.7929 (m) REVERT: A 854 LEU cc_start: 0.8286 (tp) cc_final: 0.7769 (tp) REVERT: A 858 TYR cc_start: 0.7217 (m-80) cc_final: 0.6960 (m-80) REVERT: A 871 VAL cc_start: 0.6530 (t) cc_final: 0.6307 (t) REVERT: A 874 GLU cc_start: 0.7959 (pp20) cc_final: 0.7645 (pp20) REVERT: A 884 GLN cc_start: 0.7757 (mm-40) cc_final: 0.7309 (mm-40) REVERT: A 914 LEU cc_start: 0.8964 (tp) cc_final: 0.8671 (tp) REVERT: A 935 HIS cc_start: 0.8192 (t-90) cc_final: 0.7886 (t70) REVERT: A 941 GLN cc_start: 0.7884 (mm110) cc_final: 0.7317 (mm-40) REVERT: A 942 MET cc_start: 0.3060 (mtt) cc_final: 0.2613 (mtt) REVERT: A 943 LEU cc_start: 0.8796 (tp) cc_final: 0.8394 (tp) REVERT: A 970 LYS cc_start: 0.6666 (pttm) cc_final: 0.6067 (pttm) REVERT: A 983 VAL cc_start: 0.8512 (m) cc_final: 0.8088 (m) REVERT: A 1016 GLU cc_start: 0.8688 (pt0) cc_final: 0.8348 (pt0) REVERT: A 1022 LYS cc_start: 0.7823 (mppt) cc_final: 0.7422 (mppt) REVERT: B 256 HIS cc_start: 0.5937 (t-170) cc_final: 0.5656 (t-170) REVERT: B 572 ILE cc_start: 0.8290 (pt) cc_final: 0.8086 (pt) REVERT: B 659 MET cc_start: 0.7993 (tpt) cc_final: 0.7469 (tpt) REVERT: B 660 ASP cc_start: 0.7487 (m-30) cc_final: 0.7265 (m-30) REVERT: B 731 PHE cc_start: 0.7800 (m-10) cc_final: 0.7506 (m-10) REVERT: B 784 CYS cc_start: 0.8405 (m) cc_final: 0.8003 (m) REVERT: B 795 GLN cc_start: 0.8282 (mp10) cc_final: 0.8081 (mp10) REVERT: B 810 PHE cc_start: 0.7149 (t80) cc_final: 0.6630 (t80) REVERT: B 813 ARG cc_start: 0.8560 (mtp180) cc_final: 0.8154 (mtp85) REVERT: B 828 LYS cc_start: 0.8598 (mttm) cc_final: 0.8187 (mttm) REVERT: B 830 TRP cc_start: 0.6910 (m-10) cc_final: 0.5735 (m-10) REVERT: B 834 CYS cc_start: 0.8269 (m) cc_final: 0.7691 (m) REVERT: B 858 TYR cc_start: 0.7005 (m-80) cc_final: 0.6255 (m-80) REVERT: B 874 GLU cc_start: 0.7888 (tm-30) cc_final: 0.7598 (tm-30) REVERT: B 884 GLN cc_start: 0.8000 (mm-40) cc_final: 0.7705 (mm-40) REVERT: B 886 LEU cc_start: 0.9087 (tp) cc_final: 0.8710 (tp) REVERT: B 901 LEU cc_start: 0.8256 (mt) cc_final: 0.8044 (mt) REVERT: B 935 HIS cc_start: 0.8170 (t-90) cc_final: 0.7799 (t70) REVERT: B 941 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7724 (mm-40) REVERT: B 967 SER cc_start: 0.8195 (m) cc_final: 0.7776 (p) REVERT: B 989 VAL cc_start: 0.8616 (p) cc_final: 0.8326 (m) REVERT: C 256 HIS cc_start: 0.5858 (t-170) cc_final: 0.5571 (t-170) REVERT: C 334 LYS cc_start: 0.8485 (pttp) cc_final: 0.8167 (pttm) REVERT: C 376 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7215 (mm-30) REVERT: C 524 PHE cc_start: 0.6222 (t80) cc_final: 0.5730 (t80) REVERT: C 659 MET cc_start: 0.7880 (tpt) cc_final: 0.7251 (tpt) REVERT: C 679 LEU cc_start: 0.8347 (mt) cc_final: 0.8140 (mt) REVERT: C 731 PHE cc_start: 0.7798 (m-10) cc_final: 0.7348 (m-10) REVERT: C 784 CYS cc_start: 0.8466 (m) cc_final: 0.8235 (m) REVERT: C 799 GLU cc_start: 0.7350 (pp20) cc_final: 0.6949 (pp20) REVERT: C 813 ARG cc_start: 0.8779 (mtp180) cc_final: 0.8172 (mtp180) REVERT: C 826 LEU cc_start: 0.8177 (tp) cc_final: 0.6663 (tp) REVERT: C 828 LYS cc_start: 0.8357 (mttm) cc_final: 0.7796 (mttm) REVERT: C 830 TRP cc_start: 0.6914 (m-10) cc_final: 0.6462 (m-10) REVERT: C 831 LEU cc_start: 0.8303 (mp) cc_final: 0.7895 (mp) REVERT: C 834 CYS cc_start: 0.7821 (m) cc_final: 0.7474 (m) REVERT: C 858 TYR cc_start: 0.6940 (m-80) cc_final: 0.6605 (m-80) REVERT: C 874 GLU cc_start: 0.7935 (pp20) cc_final: 0.7546 (pp20) REVERT: C 875 LYS cc_start: 0.7719 (mttp) cc_final: 0.7328 (mttm) REVERT: C 884 GLN cc_start: 0.8141 (mm110) cc_final: 0.7753 (mm110) REVERT: C 885 LYS cc_start: 0.7916 (mttp) cc_final: 0.7565 (mttp) REVERT: C 905 LEU cc_start: 0.8465 (tp) cc_final: 0.8217 (tp) REVERT: C 912 THR cc_start: 0.7436 (t) cc_final: 0.7077 (t) REVERT: C 935 HIS cc_start: 0.7948 (t-90) cc_final: 0.7656 (t70) REVERT: C 941 GLN cc_start: 0.7604 (mm-40) cc_final: 0.6923 (mm-40) REVERT: C 1000 LEU cc_start: 0.7278 (tp) cc_final: 0.6900 (tp) REVERT: C 1010 GLU cc_start: 0.7380 (pm20) cc_final: 0.7083 (pm20) REVERT: D 137 ARG cc_start: 0.8420 (ptt-90) cc_final: 0.8203 (ptp90) REVERT: D 484 ASP cc_start: 0.7943 (p0) cc_final: 0.7675 (p0) REVERT: D 524 PHE cc_start: 0.6631 (t80) cc_final: 0.6369 (t80) REVERT: D 650 LYS cc_start: 0.8393 (tttt) cc_final: 0.7596 (tttt) REVERT: D 652 GLU cc_start: 0.6635 (mp0) cc_final: 0.6245 (mp0) REVERT: D 659 MET cc_start: 0.7960 (tpt) cc_final: 0.7270 (tpt) REVERT: D 661 HIS cc_start: 0.7726 (m-70) cc_final: 0.7490 (m-70) REVERT: D 784 CYS cc_start: 0.8544 (m) cc_final: 0.8139 (m) REVERT: D 799 GLU cc_start: 0.7503 (pp20) cc_final: 0.7120 (pp20) REVERT: D 810 PHE cc_start: 0.6810 (t80) cc_final: 0.6472 (t80) REVERT: D 815 LEU cc_start: 0.8827 (tp) cc_final: 0.8626 (tp) REVERT: D 826 LEU cc_start: 0.8200 (tp) cc_final: 0.7278 (tp) REVERT: D 828 LYS cc_start: 0.8624 (mttm) cc_final: 0.8141 (mttm) REVERT: D 831 LEU cc_start: 0.8555 (mp) cc_final: 0.8187 (mp) REVERT: D 834 CYS cc_start: 0.8235 (m) cc_final: 0.7666 (m) REVERT: D 858 TYR cc_start: 0.7256 (m-80) cc_final: 0.6670 (m-80) REVERT: D 886 LEU cc_start: 0.9062 (tp) cc_final: 0.8833 (tp) REVERT: D 914 LEU cc_start: 0.8980 (tp) cc_final: 0.8742 (tp) REVERT: D 929 LEU cc_start: 0.8617 (mt) cc_final: 0.8365 (mt) REVERT: D 935 HIS cc_start: 0.8257 (t-90) cc_final: 0.7945 (t70) REVERT: D 941 GLN cc_start: 0.7901 (mm-40) cc_final: 0.7580 (mm-40) REVERT: D 942 MET cc_start: 0.3575 (mtt) cc_final: 0.2656 (mtt) REVERT: D 968 LEU cc_start: 0.8774 (pp) cc_final: 0.8445 (pt) REVERT: D 969 ARG cc_start: 0.7609 (mmp80) cc_final: 0.7079 (mmp80) REVERT: D 970 LYS cc_start: 0.7852 (pttp) cc_final: 0.7055 (pttp) REVERT: D 971 LEU cc_start: 0.7987 (tp) cc_final: 0.6809 (tp) REVERT: D 989 VAL cc_start: 0.8560 (p) cc_final: 0.8344 (m) REVERT: D 1000 LEU cc_start: 0.7113 (tp) cc_final: 0.6793 (tp) REVERT: D 1002 LEU cc_start: 0.8205 (mm) cc_final: 0.7899 (mp) REVERT: D 1010 GLU cc_start: 0.7519 (pm20) cc_final: 0.7124 (pm20) REVERT: E 256 HIS cc_start: 0.6279 (t-170) cc_final: 0.6039 (t-170) REVERT: E 484 ASP cc_start: 0.7759 (p0) cc_final: 0.7480 (p0) REVERT: E 524 PHE cc_start: 0.6655 (t80) cc_final: 0.6163 (t80) REVERT: E 645 MET cc_start: 0.7367 (mmp) cc_final: 0.7089 (mmp) REVERT: E 652 GLU cc_start: 0.6495 (pm20) cc_final: 0.5835 (pm20) REVERT: E 658 ARG cc_start: 0.7715 (mmp80) cc_final: 0.7505 (mmp80) REVERT: E 659 MET cc_start: 0.8080 (tpt) cc_final: 0.7535 (tpt) REVERT: E 675 LYS cc_start: 0.7769 (mmpt) cc_final: 0.7553 (mmmm) REVERT: E 731 PHE cc_start: 0.7926 (m-10) cc_final: 0.7527 (m-10) REVERT: E 784 CYS cc_start: 0.8452 (m) cc_final: 0.8079 (m) REVERT: E 799 GLU cc_start: 0.7214 (pp20) cc_final: 0.6773 (pp20) REVERT: E 810 PHE cc_start: 0.7290 (t80) cc_final: 0.7068 (t80) REVERT: E 812 ILE cc_start: 0.9137 (mm) cc_final: 0.8858 (mt) REVERT: E 813 ARG cc_start: 0.8637 (mtp180) cc_final: 0.8292 (mtp180) REVERT: E 820 LYS cc_start: 0.8427 (pttm) cc_final: 0.8097 (pttm) REVERT: E 826 LEU cc_start: 0.8349 (tp) cc_final: 0.7404 (tp) REVERT: E 828 LYS cc_start: 0.8415 (mttm) cc_final: 0.7998 (mttm) REVERT: E 831 LEU cc_start: 0.8519 (mp) cc_final: 0.8204 (mp) REVERT: E 834 CYS cc_start: 0.8207 (m) cc_final: 0.7695 (m) REVERT: E 854 LEU cc_start: 0.8365 (tp) cc_final: 0.7913 (tp) REVERT: E 874 GLU cc_start: 0.7967 (pp20) cc_final: 0.7662 (pp20) REVERT: E 884 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7521 (mm-40) REVERT: E 917 ARG cc_start: 0.6965 (ttt90) cc_final: 0.6627 (mmm-85) REVERT: E 935 HIS cc_start: 0.8389 (t-90) cc_final: 0.8149 (t70) REVERT: E 1000 LEU cc_start: 0.7448 (tp) cc_final: 0.6835 (tp) REVERT: E 1012 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8013 (mmtm) REVERT: E 1016 GLU cc_start: 0.8724 (pt0) cc_final: 0.8406 (pt0) REVERT: E 1022 LYS cc_start: 0.8042 (mppt) cc_final: 0.7779 (mppt) REVERT: E 1029 PHE cc_start: 0.6141 (t80) cc_final: 0.5910 (t80) REVERT: F 519 MET cc_start: 0.6770 (tmm) cc_final: 0.6451 (tmm) REVERT: F 523 GLU cc_start: 0.7917 (pt0) cc_final: 0.7160 (pt0) REVERT: F 572 ILE cc_start: 0.8557 (pt) cc_final: 0.8224 (pt) REVERT: F 645 MET cc_start: 0.7283 (mmp) cc_final: 0.6878 (mmp) REVERT: F 650 LYS cc_start: 0.8263 (tttt) cc_final: 0.8050 (tttt) REVERT: F 652 GLU cc_start: 0.6667 (mp0) cc_final: 0.6324 (mp0) REVERT: F 659 MET cc_start: 0.8030 (tpt) cc_final: 0.7472 (tpt) REVERT: F 661 HIS cc_start: 0.7560 (m90) cc_final: 0.7255 (m90) REVERT: F 731 PHE cc_start: 0.8011 (m-10) cc_final: 0.7622 (m-10) REVERT: F 744 ASP cc_start: 0.8743 (t0) cc_final: 0.8462 (t0) REVERT: F 772 LEU cc_start: 0.8624 (tp) cc_final: 0.8397 (tp) REVERT: F 781 HIS cc_start: 0.6639 (t70) cc_final: 0.6100 (t70) REVERT: F 784 CYS cc_start: 0.8193 (m) cc_final: 0.7974 (m) REVERT: F 787 ILE cc_start: 0.8932 (tp) cc_final: 0.8665 (tp) REVERT: F 799 GLU cc_start: 0.7408 (pp20) cc_final: 0.6888 (pp20) REVERT: F 820 LYS cc_start: 0.8222 (pttm) cc_final: 0.7986 (pttm) REVERT: F 826 LEU cc_start: 0.8488 (tp) cc_final: 0.8117 (tp) REVERT: F 828 LYS cc_start: 0.8510 (mttt) cc_final: 0.7960 (mttt) REVERT: F 831 LEU cc_start: 0.8633 (mp) cc_final: 0.8296 (mp) REVERT: F 834 CYS cc_start: 0.8161 (m) cc_final: 0.7854 (m) REVERT: F 854 LEU cc_start: 0.8295 (tp) cc_final: 0.7511 (tp) REVERT: F 856 ARG cc_start: 0.7521 (mtp85) cc_final: 0.6397 (ttm-80) REVERT: F 858 TYR cc_start: 0.7122 (m-80) cc_final: 0.6831 (m-80) REVERT: F 874 GLU cc_start: 0.7811 (pp20) cc_final: 0.7492 (pp20) REVERT: F 875 LYS cc_start: 0.8016 (mttm) cc_final: 0.7427 (mttp) REVERT: F 882 ASN cc_start: 0.7809 (t0) cc_final: 0.6925 (t0) REVERT: F 886 LEU cc_start: 0.9006 (tp) cc_final: 0.8782 (tp) REVERT: F 935 HIS cc_start: 0.8082 (t-90) cc_final: 0.7801 (t70) REVERT: F 956 TRP cc_start: 0.7731 (t60) cc_final: 0.7528 (t60) REVERT: F 969 ARG cc_start: 0.7359 (mmp-170) cc_final: 0.7136 (mmp80) REVERT: F 973 LEU cc_start: 0.8099 (mm) cc_final: 0.7513 (mm) REVERT: F 1016 GLU cc_start: 0.8805 (pt0) cc_final: 0.8516 (pt0) REVERT: F 1022 LYS cc_start: 0.7965 (mppt) cc_final: 0.7605 (mppt) REVERT: G 339 LYS cc_start: 0.6385 (ttpp) cc_final: 0.5573 (ttpp) REVERT: G 484 ASP cc_start: 0.8223 (p0) cc_final: 0.7917 (p0) REVERT: G 530 TYR cc_start: 0.8018 (m-80) cc_final: 0.7728 (t80) REVERT: G 640 PHE cc_start: 0.6460 (t80) cc_final: 0.6109 (t80) REVERT: G 645 MET cc_start: 0.7456 (mmp) cc_final: 0.7025 (mmp) REVERT: G 659 MET cc_start: 0.7982 (tpt) cc_final: 0.7250 (tpt) REVERT: G 661 HIS cc_start: 0.7750 (m-70) cc_final: 0.7478 (m-70) REVERT: G 677 LEU cc_start: 0.8638 (tp) cc_final: 0.8294 (tp) REVERT: G 679 LEU cc_start: 0.8284 (mt) cc_final: 0.7836 (mt) REVERT: G 731 PHE cc_start: 0.7912 (m-10) cc_final: 0.7596 (m-10) REVERT: G 742 GLU cc_start: 0.6798 (mm-30) cc_final: 0.6439 (mp0) REVERT: G 769 ILE cc_start: 0.7986 (mm) cc_final: 0.7762 (mm) REVERT: G 770 GLN cc_start: 0.4077 (mm110) cc_final: 0.3754 (mm110) REVERT: G 781 HIS cc_start: 0.6835 (t70) cc_final: 0.5082 (t70) REVERT: G 784 CYS cc_start: 0.8390 (m) cc_final: 0.7864 (m) REVERT: G 796 LYS cc_start: 0.7719 (mmtt) cc_final: 0.6108 (mmtt) REVERT: G 798 VAL cc_start: 0.8422 (m) cc_final: 0.7923 (m) REVERT: G 799 GLU cc_start: 0.6922 (tm-30) cc_final: 0.6088 (tm-30) REVERT: G 814 LEU cc_start: 0.8905 (mt) cc_final: 0.8660 (mt) REVERT: G 815 LEU cc_start: 0.8934 (tp) cc_final: 0.8614 (mt) REVERT: G 820 LYS cc_start: 0.8285 (pttp) cc_final: 0.8084 (pttp) REVERT: G 828 LYS cc_start: 0.8521 (mttm) cc_final: 0.8075 (mttm) REVERT: G 831 LEU cc_start: 0.8459 (mp) cc_final: 0.8069 (mp) REVERT: G 834 CYS cc_start: 0.7939 (m) cc_final: 0.7466 (m) REVERT: G 846 LEU cc_start: 0.8099 (mt) cc_final: 0.7879 (mt) REVERT: G 848 LEU cc_start: 0.8492 (tp) cc_final: 0.8288 (tp) REVERT: G 854 LEU cc_start: 0.7932 (tp) cc_final: 0.7364 (tp) REVERT: G 874 GLU cc_start: 0.7954 (pp20) cc_final: 0.7427 (pp20) REVERT: G 875 LYS cc_start: 0.8160 (mttp) cc_final: 0.7732 (mttm) REVERT: G 941 GLN cc_start: 0.7824 (mm-40) cc_final: 0.7477 (mm-40) REVERT: G 943 LEU cc_start: 0.8984 (tp) cc_final: 0.8619 (tp) REVERT: G 955 CYS cc_start: 0.8479 (m) cc_final: 0.8192 (p) REVERT: G 956 TRP cc_start: 0.7511 (t60) cc_final: 0.7282 (t60) REVERT: G 970 LYS cc_start: 0.7932 (pttp) cc_final: 0.5987 (pttp) REVERT: G 983 VAL cc_start: 0.8679 (m) cc_final: 0.8282 (p) REVERT: G 1000 LEU cc_start: 0.7384 (tp) cc_final: 0.6916 (tp) REVERT: G 1002 LEU cc_start: 0.8314 (mm) cc_final: 0.7188 (mp) REVERT: G 1006 TYR cc_start: 0.6474 (m-80) cc_final: 0.6249 (m-80) REVERT: G 1012 LYS cc_start: 0.8813 (mmtt) cc_final: 0.7775 (mmtp) REVERT: G 1016 GLU cc_start: 0.8638 (pt0) cc_final: 0.8259 (pt0) REVERT: H 137 ARG cc_start: 0.8001 (ptp-110) cc_final: 0.7771 (ptp-110) REVERT: H 419 LYS cc_start: 0.6841 (mmpt) cc_final: 0.6167 (mmmt) REVERT: H 530 TYR cc_start: 0.7611 (m-80) cc_final: 0.7246 (m-80) REVERT: H 661 HIS cc_start: 0.7662 (m-70) cc_final: 0.7103 (m-70) REVERT: H 679 LEU cc_start: 0.8503 (mt) cc_final: 0.8273 (mt) REVERT: H 731 PHE cc_start: 0.7893 (m-10) cc_final: 0.7478 (m-10) REVERT: H 772 LEU cc_start: 0.8572 (tp) cc_final: 0.8233 (tp) REVERT: H 774 LEU cc_start: 0.7827 (mt) cc_final: 0.7550 (mt) REVERT: H 781 HIS cc_start: 0.6683 (t70) cc_final: 0.5995 (t70) REVERT: H 784 CYS cc_start: 0.8582 (m) cc_final: 0.8193 (m) REVERT: H 796 LYS cc_start: 0.8734 (tptt) cc_final: 0.8147 (tppp) REVERT: H 799 GLU cc_start: 0.7301 (pp20) cc_final: 0.6712 (pp20) REVERT: H 800 LEU cc_start: 0.8505 (tt) cc_final: 0.8271 (tt) REVERT: H 810 PHE cc_start: 0.7405 (t80) cc_final: 0.7170 (t80) REVERT: H 820 LYS cc_start: 0.8432 (pttm) cc_final: 0.7976 (pttm) REVERT: H 828 LYS cc_start: 0.8523 (mttm) cc_final: 0.8038 (mttm) REVERT: H 831 LEU cc_start: 0.8666 (mp) cc_final: 0.8395 (mp) REVERT: H 834 CYS cc_start: 0.8261 (m) cc_final: 0.7611 (m) REVERT: H 858 TYR cc_start: 0.6962 (m-80) cc_final: 0.6666 (m-80) REVERT: H 874 GLU cc_start: 0.7811 (pp20) cc_final: 0.7400 (pp20) REVERT: H 882 ASN cc_start: 0.8222 (t0) cc_final: 0.7234 (t0) REVERT: H 884 GLN cc_start: 0.8380 (mm110) cc_final: 0.7941 (mm110) REVERT: H 942 MET cc_start: 0.3167 (mtm) cc_final: 0.2739 (mtm) REVERT: H 956 TRP cc_start: 0.7660 (t60) cc_final: 0.7398 (t60) REVERT: H 968 LEU cc_start: 0.8734 (pp) cc_final: 0.8461 (pp) REVERT: H 971 LEU cc_start: 0.8141 (tp) cc_final: 0.7362 (tp) REVERT: H 989 VAL cc_start: 0.8832 (p) cc_final: 0.8572 (m) REVERT: H 1002 LEU cc_start: 0.8354 (mm) cc_final: 0.7644 (mm) REVERT: I 389 ARG cc_start: 0.6950 (pmt170) cc_final: 0.5435 (ptp90) REVERT: I 530 TYR cc_start: 0.7930 (m-80) cc_final: 0.7233 (m-80) REVERT: I 658 ARG cc_start: 0.7592 (mmp80) cc_final: 0.7291 (mmp80) REVERT: I 659 MET cc_start: 0.7967 (tpt) cc_final: 0.7381 (tpt) REVERT: I 669 LYS cc_start: 0.8734 (ptpt) cc_final: 0.8376 (ptpt) REVERT: I 675 LYS cc_start: 0.8286 (tptt) cc_final: 0.7966 (tptt) REVERT: I 677 LEU cc_start: 0.8590 (tp) cc_final: 0.8096 (tp) REVERT: I 679 LEU cc_start: 0.8289 (mt) cc_final: 0.7971 (mt) REVERT: I 731 PHE cc_start: 0.7936 (m-10) cc_final: 0.7679 (m-10) REVERT: I 742 GLU cc_start: 0.7002 (mm-30) cc_final: 0.5801 (mp0) REVERT: I 769 ILE cc_start: 0.7770 (mm) cc_final: 0.7384 (mm) REVERT: I 783 CYS cc_start: 0.7625 (p) cc_final: 0.7319 (p) REVERT: I 784 CYS cc_start: 0.8349 (m) cc_final: 0.7769 (m) REVERT: I 788 SER cc_start: 0.8916 (p) cc_final: 0.8650 (p) REVERT: I 810 PHE cc_start: 0.7071 (t80) cc_final: 0.6340 (t80) REVERT: I 814 LEU cc_start: 0.8918 (mt) cc_final: 0.8638 (mt) REVERT: I 828 LYS cc_start: 0.8187 (mttm) cc_final: 0.7799 (mttm) REVERT: I 830 TRP cc_start: 0.7102 (m-10) cc_final: 0.6623 (m-10) REVERT: I 831 LEU cc_start: 0.8573 (mp) cc_final: 0.8278 (mp) REVERT: I 834 CYS cc_start: 0.7879 (m) cc_final: 0.7497 (m) REVERT: I 844 LEU cc_start: 0.9042 (mp) cc_final: 0.8726 (mm) REVERT: I 858 TYR cc_start: 0.7146 (m-80) cc_final: 0.6781 (m-80) REVERT: I 874 GLU cc_start: 0.7748 (pp20) cc_final: 0.7432 (pp20) REVERT: I 875 LYS cc_start: 0.8084 (mttm) cc_final: 0.7538 (mttp) REVERT: I 882 ASN cc_start: 0.8031 (t0) cc_final: 0.7261 (t0) REVERT: I 901 LEU cc_start: 0.8072 (mt) cc_final: 0.7825 (mt) REVERT: I 913 HIS cc_start: 0.7655 (m170) cc_final: 0.7446 (m170) REVERT: I 935 HIS cc_start: 0.8240 (t-90) cc_final: 0.8025 (t70) REVERT: I 983 VAL cc_start: 0.8762 (m) cc_final: 0.8369 (p) REVERT: I 1010 GLU cc_start: 0.7526 (pm20) cc_final: 0.7026 (pm20) REVERT: I 1012 LYS cc_start: 0.8611 (mmtt) cc_final: 0.8075 (mttt) REVERT: I 1016 GLU cc_start: 0.8629 (pt0) cc_final: 0.8199 (pt0) REVERT: I 1022 LYS cc_start: 0.7758 (mppt) cc_final: 0.7293 (mppt) REVERT: I 1029 PHE cc_start: 0.6620 (t80) cc_final: 0.6299 (t80) REVERT: J 523 GLU cc_start: 0.7944 (pt0) cc_final: 0.7707 (pt0) REVERT: J 557 LYS cc_start: 0.6094 (mmtm) cc_final: 0.5863 (mmtm) REVERT: J 608 LYS cc_start: 0.8560 (mppt) cc_final: 0.8343 (mmtt) REVERT: J 640 PHE cc_start: 0.6685 (t80) cc_final: 0.6485 (t80) REVERT: J 645 MET cc_start: 0.7431 (mmp) cc_final: 0.7076 (mmp) REVERT: J 677 LEU cc_start: 0.8555 (tp) cc_final: 0.8227 (tp) REVERT: J 679 LEU cc_start: 0.8303 (mt) cc_final: 0.7881 (mt) REVERT: J 731 PHE cc_start: 0.8059 (m-10) cc_final: 0.7652 (m-10) REVERT: J 744 ASP cc_start: 0.8647 (t0) cc_final: 0.8355 (t0) REVERT: J 784 CYS cc_start: 0.8355 (m) cc_final: 0.8124 (m) REVERT: J 826 LEU cc_start: 0.8152 (tp) cc_final: 0.7892 (tp) REVERT: J 828 LYS cc_start: 0.8488 (mttm) cc_final: 0.8133 (mttm) REVERT: J 831 LEU cc_start: 0.8456 (mp) cc_final: 0.8093 (mp) REVERT: J 834 CYS cc_start: 0.8376 (m) cc_final: 0.7938 (m) REVERT: J 846 LEU cc_start: 0.8109 (mt) cc_final: 0.7882 (mt) REVERT: J 871 VAL cc_start: 0.6474 (t) cc_final: 0.6085 (t) REVERT: J 874 GLU cc_start: 0.7832 (pp20) cc_final: 0.7452 (pp20) REVERT: J 875 LYS cc_start: 0.7929 (mttp) cc_final: 0.7529 (mttm) REVERT: J 884 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7734 (mm-40) REVERT: J 914 LEU cc_start: 0.8813 (tp) cc_final: 0.8516 (tp) REVERT: J 929 LEU cc_start: 0.8699 (mt) cc_final: 0.8468 (mt) REVERT: J 935 HIS cc_start: 0.8095 (t-90) cc_final: 0.7723 (t70) REVERT: J 955 CYS cc_start: 0.8727 (m) cc_final: 0.8513 (m) REVERT: J 969 ARG cc_start: 0.7520 (mmp-170) cc_final: 0.7064 (mmp80) REVERT: J 970 LYS cc_start: 0.7805 (pttp) cc_final: 0.6947 (pttp) REVERT: J 991 LYS cc_start: 0.8681 (tttp) cc_final: 0.8278 (tttp) REVERT: J 1000 LEU cc_start: 0.7202 (tp) cc_final: 0.6986 (tp) REVERT: J 1002 LEU cc_start: 0.8045 (mm) cc_final: 0.7384 (mp) REVERT: J 1010 GLU cc_start: 0.8009 (pm20) cc_final: 0.7361 (pm20) REVERT: J 1016 GLU cc_start: 0.8854 (pt0) cc_final: 0.8487 (pt0) REVERT: J 1022 LYS cc_start: 0.7866 (mppt) cc_final: 0.7556 (mppt) REVERT: K 280 ASN cc_start: 0.6444 (m-40) cc_final: 0.6150 (m110) REVERT: K 409 LEU cc_start: 0.6357 (mt) cc_final: 0.5896 (mp) REVERT: K 524 PHE cc_start: 0.6695 (t80) cc_final: 0.6150 (t80) REVERT: K 562 ASN cc_start: 0.7451 (t0) cc_final: 0.6908 (t0) REVERT: K 577 PHE cc_start: 0.7457 (m-80) cc_final: 0.6957 (m-80) REVERT: K 637 GLU cc_start: 0.7638 (tm-30) cc_final: 0.6880 (tt0) REVERT: K 645 MET cc_start: 0.7372 (mmt) cc_final: 0.6987 (mmt) REVERT: K 659 MET cc_start: 0.7944 (tpt) cc_final: 0.7374 (tpt) REVERT: K 661 HIS cc_start: 0.7699 (m90) cc_final: 0.7354 (m90) REVERT: K 731 PHE cc_start: 0.7858 (m-10) cc_final: 0.7469 (m-10) REVERT: K 783 CYS cc_start: 0.7847 (p) cc_final: 0.7524 (p) REVERT: K 784 CYS cc_start: 0.8520 (m) cc_final: 0.7752 (m) REVERT: K 787 ILE cc_start: 0.8789 (pt) cc_final: 0.8543 (mt) REVERT: K 803 SER cc_start: 0.8336 (m) cc_final: 0.8032 (m) REVERT: K 810 PHE cc_start: 0.7435 (t80) cc_final: 0.6783 (t80) REVERT: K 828 LYS cc_start: 0.8485 (mttm) cc_final: 0.7809 (mttm) REVERT: K 831 LEU cc_start: 0.8405 (mp) cc_final: 0.8024 (mp) REVERT: K 834 CYS cc_start: 0.8000 (m) cc_final: 0.7647 (m) REVERT: K 851 ASN cc_start: 0.6790 (t0) cc_final: 0.6472 (t0) REVERT: K 854 LEU cc_start: 0.8189 (tp) cc_final: 0.7897 (tp) REVERT: K 858 TYR cc_start: 0.7188 (m-80) cc_final: 0.6881 (m-80) REVERT: K 874 GLU cc_start: 0.8113 (tp30) cc_final: 0.7840 (tp30) REVERT: K 882 ASN cc_start: 0.7839 (t0) cc_final: 0.7615 (m-40) REVERT: K 884 GLN cc_start: 0.7967 (mm-40) cc_final: 0.7694 (mm-40) REVERT: K 885 LYS cc_start: 0.8254 (mttp) cc_final: 0.7957 (mttp) REVERT: K 901 LEU cc_start: 0.8169 (mt) cc_final: 0.7967 (mt) REVERT: K 935 HIS cc_start: 0.8128 (t-90) cc_final: 0.7864 (t70) REVERT: K 960 THR cc_start: 0.8290 (p) cc_final: 0.8051 (p) REVERT: K 970 LYS cc_start: 0.7914 (ptmm) cc_final: 0.6019 (ptmm) REVERT: K 983 VAL cc_start: 0.8893 (m) cc_final: 0.8598 (p) REVERT: K 999 SER cc_start: 0.5005 (t) cc_final: 0.4302 (t) REVERT: K 1002 LEU cc_start: 0.8225 (mm) cc_final: 0.7724 (mm) REVERT: K 1030 GLU cc_start: 0.7505 (tp30) cc_final: 0.7136 (tp30) REVERT: L 205 PHE cc_start: 0.7588 (t80) cc_final: 0.5930 (m-80) REVERT: L 216 HIS cc_start: 0.6499 (p-80) cc_final: 0.6292 (p-80) REVERT: L 524 PHE cc_start: 0.6673 (t80) cc_final: 0.6264 (t80) REVERT: L 632 LEU cc_start: 0.8770 (mt) cc_final: 0.8468 (mt) REVERT: L 650 LYS cc_start: 0.8538 (tttt) cc_final: 0.7306 (tttt) REVERT: L 659 MET cc_start: 0.7998 (tpt) cc_final: 0.7441 (tpt) REVERT: L 731 PHE cc_start: 0.7863 (m-10) cc_final: 0.7496 (m-10) REVERT: L 783 CYS cc_start: 0.8108 (p) cc_final: 0.7805 (p) REVERT: L 784 CYS cc_start: 0.8580 (m) cc_final: 0.8164 (m) REVERT: L 796 LYS cc_start: 0.8507 (mmmt) cc_final: 0.8158 (mmmm) REVERT: L 799 GLU cc_start: 0.7345 (pp20) cc_final: 0.6687 (pp20) REVERT: L 810 PHE cc_start: 0.7379 (t80) cc_final: 0.6792 (t80) REVERT: L 813 ARG cc_start: 0.8539 (mtp180) cc_final: 0.7998 (mtp180) REVERT: L 826 LEU cc_start: 0.8013 (tp) cc_final: 0.7669 (tp) REVERT: L 828 LYS cc_start: 0.8598 (mttm) cc_final: 0.8291 (mttm) REVERT: L 831 LEU cc_start: 0.8461 (mp) cc_final: 0.8102 (mp) REVERT: L 834 CYS cc_start: 0.8217 (m) cc_final: 0.7695 (m) REVERT: L 854 LEU cc_start: 0.8123 (tp) cc_final: 0.7419 (tp) REVERT: L 858 TYR cc_start: 0.7017 (m-80) cc_final: 0.6669 (m-80) REVERT: L 874 GLU cc_start: 0.8001 (pp20) cc_final: 0.7443 (tm-30) REVERT: L 882 ASN cc_start: 0.7682 (t0) cc_final: 0.6807 (t0) REVERT: L 884 GLN cc_start: 0.8275 (mm110) cc_final: 0.8011 (mm-40) REVERT: L 901 LEU cc_start: 0.8206 (mt) cc_final: 0.7947 (mt) REVERT: L 916 LEU cc_start: 0.8266 (mm) cc_final: 0.7911 (mm) REVERT: L 935 HIS cc_start: 0.7975 (t70) cc_final: 0.7505 (t70) outliers start: 3 outliers final: 0 residues processed: 2478 average time/residue: 0.6964 time to fit residues: 2933.6571 Evaluate side-chains 2333 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2333 time to evaluate : 6.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 572 optimal weight: 6.9990 chunk 369 optimal weight: 2.9990 chunk 552 optimal weight: 0.5980 chunk 278 optimal weight: 0.1980 chunk 181 optimal weight: 4.9990 chunk 179 optimal weight: 0.6980 chunk 588 optimal weight: 0.0470 chunk 630 optimal weight: 2.9990 chunk 457 optimal weight: 0.9990 chunk 86 optimal weight: 0.9980 chunk 727 optimal weight: 6.9990 overall best weight: 0.5078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 748 ASN A 768 ASN ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 363 HIS D 654 ASN ** D 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 748 ASN ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 909 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 356 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 654 ASN G 661 HIS ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 748 ASN ** G 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN ** H 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN ** I 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN J 661 HIS ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 768 ASN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 957 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 280 ASN ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5296 moved from start: 0.3182 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 78324 Z= 0.212 Angle : 0.796 11.737 105672 Z= 0.397 Chirality : 0.045 0.288 12144 Planarity : 0.004 0.075 13284 Dihedral : 6.157 65.655 10284 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 24.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.77 % Favored : 88.23 % Rotamer: Outliers : 0.12 % Allowed : 1.13 % Favored : 98.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.36 (0.09), residues: 9528 helix: -0.06 (0.08), residues: 4212 sheet: -2.97 (0.13), residues: 1248 loop : -2.74 (0.10), residues: 4068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP G 239 HIS 0.016 0.001 HIS A 356 PHE 0.034 0.001 PHE A 524 TYR 0.027 0.001 TYR J 563 ARG 0.025 0.001 ARG I 393 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2500 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2490 time to evaluate : 6.591 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: A 419 LYS cc_start: 0.7395 (mmmt) cc_final: 0.6937 (mmmt) REVERT: A 474 TRP cc_start: 0.3936 (t60) cc_final: 0.3401 (t60) REVERT: A 484 ASP cc_start: 0.8313 (p0) cc_final: 0.8084 (p0) REVERT: A 608 LYS cc_start: 0.8394 (tttt) cc_final: 0.8186 (tttt) REVERT: A 640 PHE cc_start: 0.5978 (t80) cc_final: 0.5743 (t80) REVERT: A 645 MET cc_start: 0.7311 (mmp) cc_final: 0.6813 (mmp) REVERT: A 659 MET cc_start: 0.7533 (tpt) cc_final: 0.6708 (tpt) REVERT: A 661 HIS cc_start: 0.7413 (m-70) cc_final: 0.7162 (m-70) REVERT: A 662 VAL cc_start: 0.8749 (m) cc_final: 0.8547 (p) REVERT: A 679 LEU cc_start: 0.8241 (mt) cc_final: 0.7834 (mt) REVERT: A 731 PHE cc_start: 0.7727 (m-10) cc_final: 0.7467 (m-10) REVERT: A 758 LEU cc_start: 0.8295 (tp) cc_final: 0.7857 (tp) REVERT: A 760 GLU cc_start: 0.8302 (pm20) cc_final: 0.7369 (pm20) REVERT: A 772 LEU cc_start: 0.8447 (tp) cc_final: 0.8199 (tp) REVERT: A 781 HIS cc_start: 0.6252 (t70) cc_final: 0.5352 (t70) REVERT: A 784 CYS cc_start: 0.8310 (m) cc_final: 0.7411 (m) REVERT: A 797 LEU cc_start: 0.8540 (mm) cc_final: 0.8295 (mm) REVERT: A 798 VAL cc_start: 0.8450 (m) cc_final: 0.7478 (m) REVERT: A 810 PHE cc_start: 0.6368 (t80) cc_final: 0.6112 (t80) REVERT: A 828 LYS cc_start: 0.8511 (mttm) cc_final: 0.8216 (mttm) REVERT: A 831 LEU cc_start: 0.8652 (mp) cc_final: 0.8358 (mp) REVERT: A 834 CYS cc_start: 0.8281 (m) cc_final: 0.7903 (m) REVERT: A 858 TYR cc_start: 0.7043 (m-80) cc_final: 0.6674 (m-80) REVERT: A 874 GLU cc_start: 0.7653 (pp20) cc_final: 0.7375 (pp20) REVERT: A 875 LYS cc_start: 0.7702 (mttp) cc_final: 0.7254 (mttp) REVERT: A 884 GLN cc_start: 0.7446 (mm-40) cc_final: 0.7083 (mm-40) REVERT: A 886 LEU cc_start: 0.8876 (tp) cc_final: 0.8319 (tp) REVERT: A 912 THR cc_start: 0.7500 (t) cc_final: 0.7143 (t) REVERT: A 917 ARG cc_start: 0.6949 (ttt-90) cc_final: 0.6637 (mtp-110) REVERT: A 935 HIS cc_start: 0.8073 (t-90) cc_final: 0.7758 (t70) REVERT: A 941 GLN cc_start: 0.7634 (mm110) cc_final: 0.7164 (mm-40) REVERT: A 942 MET cc_start: 0.2770 (mtt) cc_final: 0.2345 (mtt) REVERT: A 969 ARG cc_start: 0.7685 (mmp-170) cc_final: 0.7224 (mmm160) REVERT: A 970 LYS cc_start: 0.6708 (pttm) cc_final: 0.5992 (pttm) REVERT: A 983 VAL cc_start: 0.8274 (m) cc_final: 0.7931 (m) REVERT: A 1002 LEU cc_start: 0.8160 (mm) cc_final: 0.7823 (mp) REVERT: A 1012 LYS cc_start: 0.8468 (mmtt) cc_final: 0.7912 (mttt) REVERT: A 1016 GLU cc_start: 0.8442 (pt0) cc_final: 0.8107 (pt0) REVERT: A 1022 LYS cc_start: 0.7716 (mppt) cc_final: 0.7332 (mppt) REVERT: B 258 ARG cc_start: 0.7565 (tpt90) cc_final: 0.7362 (tpt90) REVERT: B 659 MET cc_start: 0.7704 (tpt) cc_final: 0.7095 (tpt) REVERT: B 660 ASP cc_start: 0.7390 (m-30) cc_final: 0.7151 (m-30) REVERT: B 750 LEU cc_start: 0.6926 (mm) cc_final: 0.6654 (pp) REVERT: B 783 CYS cc_start: 0.7766 (p) cc_final: 0.7553 (p) REVERT: B 784 CYS cc_start: 0.8251 (m) cc_final: 0.7606 (m) REVERT: B 787 ILE cc_start: 0.8744 (pt) cc_final: 0.8444 (mt) REVERT: B 799 GLU cc_start: 0.7303 (pp20) cc_final: 0.6742 (pp20) REVERT: B 810 PHE cc_start: 0.6533 (t80) cc_final: 0.6202 (t80) REVERT: B 813 ARG cc_start: 0.8289 (mtp180) cc_final: 0.8078 (mtp180) REVERT: B 820 LYS cc_start: 0.8190 (pttm) cc_final: 0.7540 (pttm) REVERT: B 828 LYS cc_start: 0.8498 (mttm) cc_final: 0.7840 (mttm) REVERT: B 834 CYS cc_start: 0.8138 (m) cc_final: 0.7611 (m) REVERT: B 858 TYR cc_start: 0.6756 (m-80) cc_final: 0.6370 (m-80) REVERT: B 882 ASN cc_start: 0.7885 (t0) cc_final: 0.6779 (t0) REVERT: B 884 GLN cc_start: 0.7894 (mm-40) cc_final: 0.7689 (mm-40) REVERT: B 916 LEU cc_start: 0.8123 (mm) cc_final: 0.7815 (mm) REVERT: B 935 HIS cc_start: 0.8052 (t-90) cc_final: 0.7712 (t70) REVERT: B 939 LYS cc_start: 0.8302 (mppt) cc_final: 0.7713 (mppt) REVERT: B 967 SER cc_start: 0.7996 (m) cc_final: 0.7647 (p) REVERT: B 970 LYS cc_start: 0.7642 (ptpt) cc_final: 0.7345 (ptpt) REVERT: B 1022 LYS cc_start: 0.7923 (mppt) cc_final: 0.7529 (mmmt) REVERT: C 334 LYS cc_start: 0.8471 (pttp) cc_final: 0.8194 (pttm) REVERT: C 376 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7097 (mm-30) REVERT: C 524 PHE cc_start: 0.5895 (t80) cc_final: 0.5416 (t80) REVERT: C 562 ASN cc_start: 0.7149 (t0) cc_final: 0.6415 (t0) REVERT: C 659 MET cc_start: 0.7531 (tpt) cc_final: 0.6730 (tpt) REVERT: C 679 LEU cc_start: 0.8262 (mt) cc_final: 0.8047 (mt) REVERT: C 731 PHE cc_start: 0.7587 (m-10) cc_final: 0.7203 (m-10) REVERT: C 758 LEU cc_start: 0.7885 (tp) cc_final: 0.7659 (tp) REVERT: C 763 GLN cc_start: 0.8158 (mt0) cc_final: 0.7937 (mt0) REVERT: C 784 CYS cc_start: 0.8337 (m) cc_final: 0.8026 (m) REVERT: C 795 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7391 (mm-40) REVERT: C 796 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8363 (mmtt) REVERT: C 815 LEU cc_start: 0.8693 (tp) cc_final: 0.8464 (tp) REVERT: C 828 LYS cc_start: 0.8340 (mttm) cc_final: 0.7583 (mttm) REVERT: C 830 TRP cc_start: 0.6748 (m-10) cc_final: 0.6305 (m-10) REVERT: C 834 CYS cc_start: 0.7951 (m) cc_final: 0.7498 (m) REVERT: C 858 TYR cc_start: 0.6677 (m-80) cc_final: 0.5275 (m-80) REVERT: C 874 GLU cc_start: 0.7655 (pp20) cc_final: 0.7280 (pp20) REVERT: C 884 GLN cc_start: 0.7990 (mm110) cc_final: 0.7620 (mm110) REVERT: C 885 LYS cc_start: 0.7906 (mttp) cc_final: 0.7526 (mttp) REVERT: C 901 LEU cc_start: 0.7782 (mt) cc_final: 0.7580 (mt) REVERT: C 905 LEU cc_start: 0.8346 (tp) cc_final: 0.8090 (tp) REVERT: C 912 THR cc_start: 0.7378 (t) cc_final: 0.7037 (t) REVERT: C 935 HIS cc_start: 0.7809 (t-90) cc_final: 0.7495 (t70) REVERT: C 941 GLN cc_start: 0.7387 (mm-40) cc_final: 0.6795 (mm-40) REVERT: C 998 GLN cc_start: 0.7076 (mp10) cc_final: 0.6807 (mp10) REVERT: C 1002 LEU cc_start: 0.7993 (mm) cc_final: 0.7235 (mm) REVERT: C 1012 LYS cc_start: 0.8766 (mtmm) cc_final: 0.8478 (mttt) REVERT: C 1027 ILE cc_start: 0.4729 (tp) cc_final: 0.4465 (tp) REVERT: D 334 LYS cc_start: 0.8552 (mttt) cc_final: 0.8349 (mppt) REVERT: D 484 ASP cc_start: 0.8017 (p0) cc_final: 0.7791 (p0) REVERT: D 524 PHE cc_start: 0.6324 (t80) cc_final: 0.5729 (t80) REVERT: D 645 MET cc_start: 0.6993 (mmp) cc_final: 0.6767 (mmp) REVERT: D 650 LYS cc_start: 0.8248 (tttt) cc_final: 0.7343 (tttt) REVERT: D 652 GLU cc_start: 0.6401 (mp0) cc_final: 0.5997 (mp0) REVERT: D 659 MET cc_start: 0.7681 (tpt) cc_final: 0.6902 (tpt) REVERT: D 661 HIS cc_start: 0.7501 (m-70) cc_final: 0.7190 (m-70) REVERT: D 784 CYS cc_start: 0.8369 (m) cc_final: 0.8058 (m) REVERT: D 810 PHE cc_start: 0.6489 (t80) cc_final: 0.5880 (t80) REVERT: D 813 ARG cc_start: 0.8258 (mtp180) cc_final: 0.7986 (mtp180) REVERT: D 815 LEU cc_start: 0.8711 (tp) cc_final: 0.8459 (tp) REVERT: D 826 LEU cc_start: 0.8301 (tp) cc_final: 0.7055 (tp) REVERT: D 828 LYS cc_start: 0.8540 (mttm) cc_final: 0.8046 (mttm) REVERT: D 831 LEU cc_start: 0.8552 (mp) cc_final: 0.8258 (mp) REVERT: D 834 CYS cc_start: 0.8084 (m) cc_final: 0.7596 (m) REVERT: D 854 LEU cc_start: 0.8161 (tp) cc_final: 0.7402 (tp) REVERT: D 913 HIS cc_start: 0.7844 (m90) cc_final: 0.6841 (m90) REVERT: D 929 LEU cc_start: 0.8524 (mt) cc_final: 0.8265 (mt) REVERT: D 935 HIS cc_start: 0.8156 (t-90) cc_final: 0.7827 (t70) REVERT: D 941 GLN cc_start: 0.7790 (mm-40) cc_final: 0.7577 (mm-40) REVERT: D 942 MET cc_start: 0.3221 (mtt) cc_final: 0.2444 (mtt) REVERT: D 968 LEU cc_start: 0.8685 (pp) cc_final: 0.8425 (pt) REVERT: D 969 ARG cc_start: 0.7655 (mmp80) cc_final: 0.7077 (mmp80) REVERT: D 970 LYS cc_start: 0.7512 (pttp) cc_final: 0.6856 (pttp) REVERT: D 971 LEU cc_start: 0.8018 (tp) cc_final: 0.6842 (tp) REVERT: D 1000 LEU cc_start: 0.7226 (tp) cc_final: 0.6926 (tp) REVERT: D 1002 LEU cc_start: 0.8142 (mm) cc_final: 0.7870 (mp) REVERT: D 1012 LYS cc_start: 0.8711 (mttt) cc_final: 0.8282 (mmtm) REVERT: E 362 ARG cc_start: 0.5992 (mpp-170) cc_final: 0.5748 (mtm-85) REVERT: E 484 ASP cc_start: 0.7744 (p0) cc_final: 0.7458 (p0) REVERT: E 524 PHE cc_start: 0.6381 (t80) cc_final: 0.5879 (t80) REVERT: E 645 MET cc_start: 0.6963 (mmp) cc_final: 0.6631 (mmp) REVERT: E 650 LYS cc_start: 0.8498 (tttm) cc_final: 0.8165 (tttm) REVERT: E 659 MET cc_start: 0.7758 (tpt) cc_final: 0.7149 (tpt) REVERT: E 731 PHE cc_start: 0.7714 (m-10) cc_final: 0.7348 (m-10) REVERT: E 744 ASP cc_start: 0.8346 (t0) cc_final: 0.8046 (t0) REVERT: E 760 GLU cc_start: 0.7923 (pm20) cc_final: 0.7651 (pm20) REVERT: E 763 GLN cc_start: 0.8132 (mt0) cc_final: 0.7799 (mt0) REVERT: E 784 CYS cc_start: 0.8151 (m) cc_final: 0.7628 (m) REVERT: E 810 PHE cc_start: 0.6632 (t80) cc_final: 0.6180 (t80) REVERT: E 813 ARG cc_start: 0.8393 (mtp180) cc_final: 0.8013 (mtp180) REVERT: E 814 LEU cc_start: 0.8686 (mt) cc_final: 0.8455 (mt) REVERT: E 820 LYS cc_start: 0.8281 (pttm) cc_final: 0.7955 (pttm) REVERT: E 826 LEU cc_start: 0.8279 (tp) cc_final: 0.7173 (tp) REVERT: E 828 LYS cc_start: 0.8405 (mttm) cc_final: 0.7884 (mttm) REVERT: E 831 LEU cc_start: 0.8548 (mp) cc_final: 0.8289 (mp) REVERT: E 834 CYS cc_start: 0.8332 (m) cc_final: 0.7719 (m) REVERT: E 854 LEU cc_start: 0.8445 (tp) cc_final: 0.8189 (tp) REVERT: E 871 VAL cc_start: 0.5913 (t) cc_final: 0.5535 (t) REVERT: E 874 GLU cc_start: 0.7658 (pp20) cc_final: 0.7327 (pp20) REVERT: E 875 LYS cc_start: 0.7661 (mttp) cc_final: 0.7137 (mttp) REVERT: E 884 GLN cc_start: 0.7674 (mm-40) cc_final: 0.7338 (mm110) REVERT: E 901 LEU cc_start: 0.8060 (mt) cc_final: 0.7822 (mt) REVERT: E 917 ARG cc_start: 0.6858 (ttt90) cc_final: 0.6514 (mmm-85) REVERT: E 935 HIS cc_start: 0.8271 (t-90) cc_final: 0.7993 (t70) REVERT: E 983 VAL cc_start: 0.8547 (m) cc_final: 0.8320 (m) REVERT: E 1000 LEU cc_start: 0.7408 (tp) cc_final: 0.6963 (tp) REVERT: E 1002 LEU cc_start: 0.8327 (mm) cc_final: 0.7329 (mm) REVERT: E 1010 GLU cc_start: 0.7421 (pm20) cc_final: 0.6671 (pm20) REVERT: E 1012 LYS cc_start: 0.8567 (mmtt) cc_final: 0.8207 (mttt) REVERT: E 1016 GLU cc_start: 0.8652 (pt0) cc_final: 0.8315 (pt0) REVERT: E 1022 LYS cc_start: 0.7918 (mppt) cc_final: 0.7663 (mppt) REVERT: E 1031 ILE cc_start: 0.1947 (mm) cc_final: 0.1334 (mm) REVERT: F 236 MET cc_start: 0.7039 (tpt) cc_final: 0.6795 (tpp) REVERT: F 523 GLU cc_start: 0.7653 (pt0) cc_final: 0.6656 (pt0) REVERT: F 572 ILE cc_start: 0.8330 (pt) cc_final: 0.8019 (pt) REVERT: F 645 MET cc_start: 0.7048 (mmp) cc_final: 0.6441 (mmp) REVERT: F 650 LYS cc_start: 0.8208 (tttt) cc_final: 0.7718 (tttt) REVERT: F 652 GLU cc_start: 0.6541 (mp0) cc_final: 0.6015 (mp0) REVERT: F 659 MET cc_start: 0.7686 (tpt) cc_final: 0.7060 (tpt) REVERT: F 661 HIS cc_start: 0.7279 (m90) cc_final: 0.7049 (m90) REVERT: F 731 PHE cc_start: 0.7739 (m-10) cc_final: 0.7453 (m-10) REVERT: F 758 LEU cc_start: 0.8211 (tp) cc_final: 0.7945 (tp) REVERT: F 760 GLU cc_start: 0.8267 (pm20) cc_final: 0.7976 (pm20) REVERT: F 781 HIS cc_start: 0.6336 (t70) cc_final: 0.6111 (t70) REVERT: F 784 CYS cc_start: 0.7852 (m) cc_final: 0.7601 (m) REVERT: F 826 LEU cc_start: 0.8329 (tp) cc_final: 0.8097 (tp) REVERT: F 828 LYS cc_start: 0.8382 (mttt) cc_final: 0.7713 (mttt) REVERT: F 844 LEU cc_start: 0.8953 (mt) cc_final: 0.8742 (mm) REVERT: F 854 LEU cc_start: 0.8132 (tp) cc_final: 0.7654 (tp) REVERT: F 856 ARG cc_start: 0.7445 (mtp85) cc_final: 0.6325 (ttm-80) REVERT: F 874 GLU cc_start: 0.7527 (pp20) cc_final: 0.7238 (pp20) REVERT: F 875 LYS cc_start: 0.7698 (mttm) cc_final: 0.7117 (mttp) REVERT: F 882 ASN cc_start: 0.7648 (t0) cc_final: 0.6747 (t0) REVERT: F 935 HIS cc_start: 0.7953 (t-90) cc_final: 0.7647 (t70) REVERT: F 939 LYS cc_start: 0.8157 (mppt) cc_final: 0.7296 (mmtm) REVERT: F 956 TRP cc_start: 0.7383 (t60) cc_final: 0.6999 (t60) REVERT: F 969 ARG cc_start: 0.7759 (mmp-170) cc_final: 0.7374 (mmp80) REVERT: F 970 LYS cc_start: 0.8129 (pttp) cc_final: 0.7840 (pttp) REVERT: F 983 VAL cc_start: 0.8698 (m) cc_final: 0.7743 (p) REVERT: F 1012 LYS cc_start: 0.8863 (mmtt) cc_final: 0.8387 (mttt) REVERT: F 1016 GLU cc_start: 0.8627 (pt0) cc_final: 0.8401 (pt0) REVERT: F 1022 LYS cc_start: 0.7712 (mppt) cc_final: 0.7427 (mppt) REVERT: G 239 TRP cc_start: 0.5209 (t60) cc_final: 0.4482 (t60) REVERT: G 247 ASP cc_start: 0.5271 (m-30) cc_final: 0.4274 (t0) REVERT: G 484 ASP cc_start: 0.8302 (p0) cc_final: 0.8025 (p0) REVERT: G 640 PHE cc_start: 0.6292 (t80) cc_final: 0.6058 (t80) REVERT: G 645 MET cc_start: 0.7118 (mmp) cc_final: 0.6544 (mmp) REVERT: G 659 MET cc_start: 0.7560 (tpt) cc_final: 0.6865 (tpt) REVERT: G 675 LYS cc_start: 0.7678 (tppp) cc_final: 0.7393 (tppp) REVERT: G 679 LEU cc_start: 0.8249 (mt) cc_final: 0.7914 (mt) REVERT: G 731 PHE cc_start: 0.7655 (m-10) cc_final: 0.7418 (m-10) REVERT: G 781 HIS cc_start: 0.6514 (t70) cc_final: 0.5576 (t70) REVERT: G 783 CYS cc_start: 0.7811 (p) cc_final: 0.7560 (p) REVERT: G 784 CYS cc_start: 0.8167 (m) cc_final: 0.7488 (m) REVERT: G 795 GLN cc_start: 0.7878 (mp10) cc_final: 0.7581 (mp-120) REVERT: G 796 LYS cc_start: 0.7605 (mmtt) cc_final: 0.6041 (mmtt) REVERT: G 798 VAL cc_start: 0.8383 (m) cc_final: 0.7778 (m) REVERT: G 799 GLU cc_start: 0.7032 (tm-30) cc_final: 0.6203 (tm-30) REVERT: G 814 LEU cc_start: 0.8690 (mt) cc_final: 0.8373 (mt) REVERT: G 815 LEU cc_start: 0.8785 (tp) cc_final: 0.8459 (mt) REVERT: G 820 LYS cc_start: 0.8114 (pttp) cc_final: 0.7805 (pttp) REVERT: G 828 LYS cc_start: 0.8464 (mttm) cc_final: 0.7843 (mttm) REVERT: G 834 CYS cc_start: 0.8069 (m) cc_final: 0.7538 (m) REVERT: G 848 LEU cc_start: 0.8356 (tp) cc_final: 0.8127 (tp) REVERT: G 854 LEU cc_start: 0.7638 (tp) cc_final: 0.7298 (tp) REVERT: G 858 TYR cc_start: 0.6991 (m-80) cc_final: 0.6637 (m-80) REVERT: G 874 GLU cc_start: 0.7647 (pp20) cc_final: 0.7154 (pp20) REVERT: G 875 LYS cc_start: 0.7816 (mttp) cc_final: 0.7322 (mttp) REVERT: G 935 HIS cc_start: 0.7701 (t70) cc_final: 0.7368 (t70) REVERT: G 941 GLN cc_start: 0.7658 (mm-40) cc_final: 0.7307 (mm-40) REVERT: G 942 MET cc_start: 0.2676 (mmp) cc_final: 0.2339 (mmp) REVERT: G 970 LYS cc_start: 0.7550 (pttp) cc_final: 0.6349 (pttp) REVERT: G 983 VAL cc_start: 0.8567 (m) cc_final: 0.8344 (p) REVERT: G 1002 LEU cc_start: 0.8394 (mm) cc_final: 0.7175 (mp) REVERT: G 1006 TYR cc_start: 0.6182 (m-80) cc_final: 0.5965 (m-80) REVERT: G 1012 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8055 (mttt) REVERT: G 1016 GLU cc_start: 0.8428 (pt0) cc_final: 0.8082 (pt0) REVERT: H 137 ARG cc_start: 0.7901 (ptp-110) cc_final: 0.7566 (ptp-110) REVERT: H 419 LYS cc_start: 0.6938 (mmpt) cc_final: 0.6680 (mmmt) REVERT: H 731 PHE cc_start: 0.7634 (m-10) cc_final: 0.7381 (m-10) REVERT: H 784 CYS cc_start: 0.8365 (m) cc_final: 0.7896 (m) REVERT: H 796 LYS cc_start: 0.8781 (tptt) cc_final: 0.8177 (tppp) REVERT: H 810 PHE cc_start: 0.6773 (t80) cc_final: 0.6130 (t80) REVERT: H 814 LEU cc_start: 0.8559 (mt) cc_final: 0.8220 (mt) REVERT: H 817 VAL cc_start: 0.8199 (m) cc_final: 0.7942 (m) REVERT: H 820 LYS cc_start: 0.8095 (pttm) cc_final: 0.7652 (pttm) REVERT: H 828 LYS cc_start: 0.8517 (mttm) cc_final: 0.8136 (mttm) REVERT: H 831 LEU cc_start: 0.8749 (mp) cc_final: 0.8395 (mp) REVERT: H 834 CYS cc_start: 0.8195 (m) cc_final: 0.7542 (m) REVERT: H 852 HIS cc_start: 0.8905 (m90) cc_final: 0.8639 (m90) REVERT: H 858 TYR cc_start: 0.6698 (m-80) cc_final: 0.6442 (m-80) REVERT: H 874 GLU cc_start: 0.7556 (pp20) cc_final: 0.7106 (pp20) REVERT: H 875 LYS cc_start: 0.7678 (mttp) cc_final: 0.7289 (mttp) REVERT: H 882 ASN cc_start: 0.8101 (t0) cc_final: 0.7213 (t0) REVERT: H 884 GLN cc_start: 0.8241 (mm110) cc_final: 0.7915 (mm110) REVERT: H 942 MET cc_start: 0.2898 (mtm) cc_final: 0.2368 (mtm) REVERT: H 971 LEU cc_start: 0.8074 (tp) cc_final: 0.7524 (tp) REVERT: H 989 VAL cc_start: 0.8776 (p) cc_final: 0.8488 (m) REVERT: I 234 LYS cc_start: 0.6695 (mttt) cc_final: 0.6117 (mtmm) REVERT: I 252 LEU cc_start: 0.7414 (mt) cc_final: 0.7153 (mt) REVERT: I 530 TYR cc_start: 0.7747 (m-80) cc_final: 0.7265 (m-80) REVERT: I 645 MET cc_start: 0.7410 (mmp) cc_final: 0.7192 (mmp) REVERT: I 659 MET cc_start: 0.7703 (tpt) cc_final: 0.6916 (tpt) REVERT: I 669 LYS cc_start: 0.8513 (ptpt) cc_final: 0.8123 (ptpt) REVERT: I 677 LEU cc_start: 0.8530 (tp) cc_final: 0.8077 (tp) REVERT: I 679 LEU cc_start: 0.8306 (mt) cc_final: 0.7956 (mt) REVERT: I 772 LEU cc_start: 0.8535 (tp) cc_final: 0.8163 (tp) REVERT: I 784 CYS cc_start: 0.8056 (m) cc_final: 0.7447 (m) REVERT: I 788 SER cc_start: 0.8912 (p) cc_final: 0.8618 (p) REVERT: I 796 LYS cc_start: 0.8632 (tppt) cc_final: 0.8323 (mmmm) REVERT: I 799 GLU cc_start: 0.7079 (pp20) cc_final: 0.6484 (pp20) REVERT: I 810 PHE cc_start: 0.6218 (t80) cc_final: 0.5612 (t80) REVERT: I 814 LEU cc_start: 0.8672 (mt) cc_final: 0.8404 (mt) REVERT: I 828 LYS cc_start: 0.8095 (mttm) cc_final: 0.7550 (mttm) REVERT: I 830 TRP cc_start: 0.7017 (m-10) cc_final: 0.6673 (m-10) REVERT: I 831 LEU cc_start: 0.8565 (mp) cc_final: 0.8297 (mp) REVERT: I 834 CYS cc_start: 0.7818 (m) cc_final: 0.7432 (m) REVERT: I 844 LEU cc_start: 0.8987 (mp) cc_final: 0.8684 (mm) REVERT: I 874 GLU cc_start: 0.7490 (pp20) cc_final: 0.7112 (pp20) REVERT: I 875 LYS cc_start: 0.7769 (mttm) cc_final: 0.7226 (mttp) REVERT: I 886 LEU cc_start: 0.8984 (tp) cc_final: 0.8444 (tp) REVERT: I 913 HIS cc_start: 0.8004 (m170) cc_final: 0.7587 (m170) REVERT: I 935 HIS cc_start: 0.8133 (t-90) cc_final: 0.7889 (t70) REVERT: I 983 VAL cc_start: 0.8537 (m) cc_final: 0.8064 (p) REVERT: I 1010 GLU cc_start: 0.7341 (pm20) cc_final: 0.6684 (pm20) REVERT: I 1012 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8247 (mmtp) REVERT: I 1022 LYS cc_start: 0.7629 (mppt) cc_final: 0.7181 (mppt) REVERT: J 141 ARG cc_start: 0.7756 (ptp-170) cc_final: 0.7293 (ttm110) REVERT: J 409 LEU cc_start: 0.6879 (mm) cc_final: 0.6574 (mm) REVERT: J 523 GLU cc_start: 0.7768 (pt0) cc_final: 0.7447 (pt0) REVERT: J 557 LYS cc_start: 0.5433 (mmtm) cc_final: 0.5112 (mmtm) REVERT: J 608 LYS cc_start: 0.8394 (mppt) cc_final: 0.8128 (mmtt) REVERT: J 640 PHE cc_start: 0.6550 (t80) cc_final: 0.6297 (t80) REVERT: J 645 MET cc_start: 0.7169 (mmp) cc_final: 0.6695 (mmp) REVERT: J 677 LEU cc_start: 0.8523 (tp) cc_final: 0.8253 (tp) REVERT: J 679 LEU cc_start: 0.8299 (mt) cc_final: 0.7895 (mt) REVERT: J 731 PHE cc_start: 0.7756 (m-10) cc_final: 0.7401 (m-10) REVERT: J 784 CYS cc_start: 0.8216 (m) cc_final: 0.7839 (m) REVERT: J 795 GLN cc_start: 0.8086 (mp10) cc_final: 0.7712 (mp10) REVERT: J 799 GLU cc_start: 0.7538 (pp20) cc_final: 0.7220 (pp20) REVERT: J 810 PHE cc_start: 0.6089 (t80) cc_final: 0.5826 (t80) REVERT: J 813 ARG cc_start: 0.8488 (ptm160) cc_final: 0.8036 (ptm160) REVERT: J 820 LYS cc_start: 0.7994 (pttm) cc_final: 0.7603 (pttm) REVERT: J 822 LEU cc_start: 0.6049 (mp) cc_final: 0.5763 (mp) REVERT: J 826 LEU cc_start: 0.8100 (tp) cc_final: 0.7767 (tp) REVERT: J 828 LYS cc_start: 0.8361 (mttm) cc_final: 0.7881 (mttm) REVERT: J 831 LEU cc_start: 0.8557 (mp) cc_final: 0.8102 (mp) REVERT: J 834 CYS cc_start: 0.8373 (m) cc_final: 0.7988 (m) REVERT: J 846 LEU cc_start: 0.7852 (mt) cc_final: 0.7621 (mt) REVERT: J 858 TYR cc_start: 0.6931 (m-80) cc_final: 0.6270 (m-80) REVERT: J 871 VAL cc_start: 0.6089 (t) cc_final: 0.5725 (t) REVERT: J 874 GLU cc_start: 0.7635 (pp20) cc_final: 0.7216 (pp20) REVERT: J 875 LYS cc_start: 0.7614 (mttp) cc_final: 0.7372 (mttm) REVERT: J 884 GLN cc_start: 0.7793 (mm-40) cc_final: 0.7386 (mm-40) REVERT: J 886 LEU cc_start: 0.8827 (tp) cc_final: 0.8274 (tp) REVERT: J 909 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7533 (mm-40) REVERT: J 912 THR cc_start: 0.7455 (t) cc_final: 0.7088 (t) REVERT: J 914 LEU cc_start: 0.8801 (tp) cc_final: 0.8470 (tp) REVERT: J 915 TYR cc_start: 0.6896 (m-10) cc_final: 0.6671 (m-10) REVERT: J 935 HIS cc_start: 0.7987 (t-90) cc_final: 0.7596 (t70) REVERT: J 941 GLN cc_start: 0.7749 (mm-40) cc_final: 0.6913 (mm-40) REVERT: J 969 ARG cc_start: 0.7330 (mmp-170) cc_final: 0.6497 (mmp80) REVERT: J 971 LEU cc_start: 0.8399 (tp) cc_final: 0.7372 (tp) REVERT: J 975 ASN cc_start: 0.8175 (m-40) cc_final: 0.7948 (m-40) REVERT: J 1000 LEU cc_start: 0.7202 (tp) cc_final: 0.6737 (tp) REVERT: J 1002 LEU cc_start: 0.8020 (mm) cc_final: 0.7294 (mp) REVERT: J 1010 GLU cc_start: 0.7639 (pm20) cc_final: 0.7185 (pm20) REVERT: J 1012 LYS cc_start: 0.8629 (mmtt) cc_final: 0.8373 (mttt) REVERT: J 1016 GLU cc_start: 0.8724 (pt0) cc_final: 0.8457 (pt0) REVERT: J 1022 LYS cc_start: 0.7692 (mppt) cc_final: 0.7397 (mppt) REVERT: J 1030 GLU cc_start: 0.7259 (tp30) cc_final: 0.6473 (tm-30) REVERT: K 234 LYS cc_start: 0.7459 (mttt) cc_final: 0.6982 (mttp) REVERT: K 524 PHE cc_start: 0.6521 (t80) cc_final: 0.5998 (t80) REVERT: K 637 GLU cc_start: 0.7684 (tm-30) cc_final: 0.6916 (tt0) REVERT: K 645 MET cc_start: 0.7178 (mmt) cc_final: 0.6850 (mmt) REVERT: K 659 MET cc_start: 0.7561 (tpt) cc_final: 0.6877 (tpt) REVERT: K 661 HIS cc_start: 0.7333 (m90) cc_final: 0.7014 (m90) REVERT: K 731 PHE cc_start: 0.7655 (m-10) cc_final: 0.7320 (m-10) REVERT: K 758 LEU cc_start: 0.7993 (tp) cc_final: 0.7752 (tp) REVERT: K 760 GLU cc_start: 0.7970 (pm20) cc_final: 0.7717 (pm20) REVERT: K 772 LEU cc_start: 0.8655 (tp) cc_final: 0.8378 (tp) REVERT: K 774 LEU cc_start: 0.7987 (mt) cc_final: 0.7652 (mt) REVERT: K 783 CYS cc_start: 0.7613 (p) cc_final: 0.7311 (p) REVERT: K 784 CYS cc_start: 0.8232 (m) cc_final: 0.7539 (m) REVERT: K 787 ILE cc_start: 0.8689 (pt) cc_final: 0.8375 (mt) REVERT: K 799 GLU cc_start: 0.7409 (pp20) cc_final: 0.6770 (pp20) REVERT: K 803 SER cc_start: 0.7998 (m) cc_final: 0.7733 (m) REVERT: K 810 PHE cc_start: 0.6817 (t80) cc_final: 0.6427 (t80) REVERT: K 828 LYS cc_start: 0.8353 (mttm) cc_final: 0.7605 (mttm) REVERT: K 831 LEU cc_start: 0.8397 (mp) cc_final: 0.8045 (mp) REVERT: K 834 CYS cc_start: 0.7997 (m) cc_final: 0.7615 (m) REVERT: K 858 TYR cc_start: 0.7045 (m-80) cc_final: 0.6831 (m-80) REVERT: K 874 GLU cc_start: 0.7877 (tp30) cc_final: 0.7577 (tp30) REVERT: K 884 GLN cc_start: 0.7792 (mm-40) cc_final: 0.7135 (mm-40) REVERT: K 901 LEU cc_start: 0.8047 (mt) cc_final: 0.7830 (mt) REVERT: K 910 ASN cc_start: 0.8126 (p0) cc_final: 0.7908 (p0) REVERT: K 935 HIS cc_start: 0.7983 (t-90) cc_final: 0.7711 (t70) REVERT: K 983 VAL cc_start: 0.8701 (m) cc_final: 0.8208 (p) REVERT: K 1002 LEU cc_start: 0.8372 (mm) cc_final: 0.7741 (mm) REVERT: K 1010 GLU cc_start: 0.7621 (pm20) cc_final: 0.6591 (pm20) REVERT: K 1012 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8397 (mmtt) REVERT: K 1030 GLU cc_start: 0.7106 (tp30) cc_final: 0.6536 (tm-30) REVERT: L 205 PHE cc_start: 0.6944 (t80) cc_final: 0.5194 (t80) REVERT: L 524 PHE cc_start: 0.6404 (t80) cc_final: 0.6050 (t80) REVERT: L 632 LEU cc_start: 0.8683 (mt) cc_final: 0.8446 (mm) REVERT: L 637 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7676 (tm-30) REVERT: L 645 MET cc_start: 0.7016 (mmp) cc_final: 0.6696 (mmp) REVERT: L 650 LYS cc_start: 0.7969 (tttt) cc_final: 0.7759 (tttt) REVERT: L 659 MET cc_start: 0.7690 (tpt) cc_final: 0.6971 (tpt) REVERT: L 731 PHE cc_start: 0.7584 (m-10) cc_final: 0.7304 (m-10) REVERT: L 744 ASP cc_start: 0.8157 (t70) cc_final: 0.7792 (t0) REVERT: L 772 LEU cc_start: 0.8600 (tp) cc_final: 0.8360 (tp) REVERT: L 784 CYS cc_start: 0.8410 (m) cc_final: 0.8152 (m) REVERT: L 796 LYS cc_start: 0.8487 (mmmt) cc_final: 0.8106 (mmmm) REVERT: L 799 GLU cc_start: 0.7361 (pp20) cc_final: 0.6636 (pp20) REVERT: L 810 PHE cc_start: 0.6907 (t80) cc_final: 0.6350 (t80) REVERT: L 828 LYS cc_start: 0.8567 (mttm) cc_final: 0.8162 (mttm) REVERT: L 834 CYS cc_start: 0.8171 (m) cc_final: 0.7638 (m) REVERT: L 854 LEU cc_start: 0.8070 (tp) cc_final: 0.7452 (tp) REVERT: L 858 TYR cc_start: 0.6707 (m-80) cc_final: 0.6505 (m-80) REVERT: L 874 GLU cc_start: 0.7790 (pp20) cc_final: 0.7182 (tm-30) REVERT: L 882 ASN cc_start: 0.7637 (t0) cc_final: 0.6721 (t0) REVERT: L 884 GLN cc_start: 0.8109 (mm110) cc_final: 0.7756 (mm-40) REVERT: L 901 LEU cc_start: 0.8093 (mt) cc_final: 0.7807 (mt) REVERT: L 935 HIS cc_start: 0.7835 (t70) cc_final: 0.7441 (t70) REVERT: L 969 ARG cc_start: 0.8002 (mmp80) cc_final: 0.7763 (mmp-170) REVERT: L 1002 LEU cc_start: 0.8126 (mp) cc_final: 0.7821 (mp) REVERT: L 1011 THR cc_start: 0.8808 (p) cc_final: 0.8491 (p) REVERT: L 1012 LYS cc_start: 0.8723 (mmtt) cc_final: 0.8186 (mmtt) outliers start: 10 outliers final: 0 residues processed: 2490 average time/residue: 0.7538 time to fit residues: 3237.1294 Evaluate side-chains 2335 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2335 time to evaluate : 6.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 841 optimal weight: 5.9990 chunk 886 optimal weight: 3.9990 chunk 808 optimal weight: 4.9990 chunk 862 optimal weight: 5.9990 chunk 518 optimal weight: 0.9980 chunk 375 optimal weight: 1.9990 chunk 677 optimal weight: 9.9990 chunk 264 optimal weight: 3.9990 chunk 779 optimal weight: 1.9990 chunk 815 optimal weight: 6.9990 chunk 859 optimal weight: 0.4980 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 975 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 280 ASN ** D 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 909 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN ** H 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 947 ASN I 957 ASN ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 654 ASN ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 805 ASN ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5407 moved from start: 0.3370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 78324 Z= 0.257 Angle : 0.814 17.841 105672 Z= 0.414 Chirality : 0.046 0.294 12144 Planarity : 0.005 0.094 13284 Dihedral : 6.229 69.004 10284 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 28.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.20 % Favored : 85.80 % Rotamer: Outliers : 0.09 % Allowed : 0.64 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.09), residues: 9528 helix: -0.11 (0.08), residues: 4200 sheet: -3.03 (0.13), residues: 1224 loop : -2.78 (0.10), residues: 4104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP G 239 HIS 0.015 0.001 HIS J 356 PHE 0.031 0.001 PHE E 245 TYR 0.027 0.001 TYR G 251 ARG 0.014 0.001 ARG I 393 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2445 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2437 time to evaluate : 6.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 419 LYS cc_start: 0.7409 (mmmt) cc_final: 0.6820 (mmmt) REVERT: A 484 ASP cc_start: 0.8352 (p0) cc_final: 0.8134 (p0) REVERT: A 608 LYS cc_start: 0.8478 (tttt) cc_final: 0.8265 (tttt) REVERT: A 645 MET cc_start: 0.7460 (mmp) cc_final: 0.6973 (mmp) REVERT: A 659 MET cc_start: 0.7682 (tpt) cc_final: 0.6994 (tpt) REVERT: A 661 HIS cc_start: 0.7588 (m-70) cc_final: 0.7277 (m-70) REVERT: A 677 LEU cc_start: 0.8465 (tp) cc_final: 0.8251 (tp) REVERT: A 679 LEU cc_start: 0.8276 (mt) cc_final: 0.7831 (mt) REVERT: A 731 PHE cc_start: 0.7816 (m-10) cc_final: 0.7449 (m-10) REVERT: A 781 HIS cc_start: 0.6229 (t70) cc_final: 0.5096 (t70) REVERT: A 783 CYS cc_start: 0.8095 (p) cc_final: 0.7888 (p) REVERT: A 784 CYS cc_start: 0.8360 (m) cc_final: 0.7551 (m) REVERT: A 797 LEU cc_start: 0.8575 (mm) cc_final: 0.8335 (mm) REVERT: A 798 VAL cc_start: 0.8469 (m) cc_final: 0.7428 (m) REVERT: A 799 GLU cc_start: 0.7263 (pp20) cc_final: 0.7048 (pp20) REVERT: A 810 PHE cc_start: 0.6611 (t80) cc_final: 0.6230 (t80) REVERT: A 820 LYS cc_start: 0.8162 (pttm) cc_final: 0.7602 (pttm) REVERT: A 828 LYS cc_start: 0.8521 (mttm) cc_final: 0.8194 (mttm) REVERT: A 831 LEU cc_start: 0.8549 (mp) cc_final: 0.8262 (mt) REVERT: A 834 CYS cc_start: 0.8345 (m) cc_final: 0.7905 (m) REVERT: A 854 LEU cc_start: 0.8330 (tp) cc_final: 0.7764 (tp) REVERT: A 858 TYR cc_start: 0.7139 (m-80) cc_final: 0.6789 (m-80) REVERT: A 874 GLU cc_start: 0.7824 (pp20) cc_final: 0.7580 (pp20) REVERT: A 875 LYS cc_start: 0.7866 (mttp) cc_final: 0.7273 (mmtp) REVERT: A 884 GLN cc_start: 0.7545 (mm-40) cc_final: 0.6994 (mm-40) REVERT: A 935 HIS cc_start: 0.8172 (t-90) cc_final: 0.7858 (t70) REVERT: A 941 GLN cc_start: 0.7726 (mm110) cc_final: 0.6843 (mm-40) REVERT: A 942 MET cc_start: 0.2912 (mtt) cc_final: 0.2531 (mtt) REVERT: A 943 LEU cc_start: 0.8687 (tp) cc_final: 0.8280 (tp) REVERT: A 969 ARG cc_start: 0.7701 (mmp-170) cc_final: 0.7186 (mmm160) REVERT: A 970 LYS cc_start: 0.6903 (pttm) cc_final: 0.6095 (pttm) REVERT: A 983 VAL cc_start: 0.8389 (m) cc_final: 0.7884 (m) REVERT: A 1012 LYS cc_start: 0.8542 (mmtt) cc_final: 0.7924 (mmtm) REVERT: A 1016 GLU cc_start: 0.8581 (pt0) cc_final: 0.8227 (pt0) REVERT: A 1022 LYS cc_start: 0.7785 (mppt) cc_final: 0.7510 (mppt) REVERT: B 234 LYS cc_start: 0.6936 (mttp) cc_final: 0.6710 (mttm) REVERT: B 637 GLU cc_start: 0.8114 (tm-30) cc_final: 0.7224 (tt0) REVERT: B 650 LYS cc_start: 0.7992 (mtmt) cc_final: 0.7742 (mtmt) REVERT: B 659 MET cc_start: 0.7822 (tpt) cc_final: 0.7260 (tpt) REVERT: B 660 ASP cc_start: 0.7479 (m-30) cc_final: 0.7242 (m-30) REVERT: B 784 CYS cc_start: 0.8351 (m) cc_final: 0.8018 (m) REVERT: B 799 GLU cc_start: 0.7281 (pp20) cc_final: 0.6764 (pp20) REVERT: B 810 PHE cc_start: 0.6826 (t80) cc_final: 0.6395 (t80) REVERT: B 813 ARG cc_start: 0.8431 (mtp180) cc_final: 0.7989 (mtp180) REVERT: B 820 LYS cc_start: 0.8292 (pttm) cc_final: 0.7573 (pttm) REVERT: B 828 LYS cc_start: 0.8477 (mttm) cc_final: 0.7805 (mttm) REVERT: B 834 CYS cc_start: 0.8234 (m) cc_final: 0.7652 (m) REVERT: B 858 TYR cc_start: 0.6876 (m-80) cc_final: 0.6430 (m-80) REVERT: B 874 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7299 (tm-30) REVERT: B 882 ASN cc_start: 0.7920 (t0) cc_final: 0.6883 (t0) REVERT: B 884 GLN cc_start: 0.7994 (mm-40) cc_final: 0.7695 (mm-40) REVERT: B 886 LEU cc_start: 0.8811 (tp) cc_final: 0.8089 (tp) REVERT: B 916 LEU cc_start: 0.8213 (mm) cc_final: 0.7894 (mm) REVERT: B 935 HIS cc_start: 0.8132 (t-90) cc_final: 0.7771 (t70) REVERT: B 939 LYS cc_start: 0.8372 (mppt) cc_final: 0.8017 (mmtm) REVERT: B 941 GLN cc_start: 0.8126 (mm-40) cc_final: 0.7588 (mm110) REVERT: B 967 SER cc_start: 0.8194 (m) cc_final: 0.7807 (p) REVERT: B 970 LYS cc_start: 0.7460 (ptpt) cc_final: 0.5848 (ptpt) REVERT: B 983 VAL cc_start: 0.8527 (p) cc_final: 0.8259 (m) REVERT: B 989 VAL cc_start: 0.8629 (p) cc_final: 0.8327 (m) REVERT: B 1022 LYS cc_start: 0.7958 (mppt) cc_final: 0.7542 (mmmt) REVERT: B 1029 PHE cc_start: 0.6269 (t80) cc_final: 0.6069 (t80) REVERT: C 334 LYS cc_start: 0.8501 (pttp) cc_final: 0.8209 (pttm) REVERT: C 376 GLU cc_start: 0.7538 (mm-30) cc_final: 0.7088 (mm-30) REVERT: C 524 PHE cc_start: 0.6051 (t80) cc_final: 0.5573 (t80) REVERT: C 645 MET cc_start: 0.7157 (mmp) cc_final: 0.6760 (mmp) REVERT: C 653 ILE cc_start: 0.8238 (pt) cc_final: 0.8030 (pt) REVERT: C 659 MET cc_start: 0.7809 (tpt) cc_final: 0.7047 (tpt) REVERT: C 661 HIS cc_start: 0.7466 (m-70) cc_final: 0.7112 (m-70) REVERT: C 679 LEU cc_start: 0.8254 (mt) cc_final: 0.8036 (mt) REVERT: C 731 PHE cc_start: 0.7657 (m-10) cc_final: 0.7239 (m-10) REVERT: C 763 GLN cc_start: 0.8251 (mt0) cc_final: 0.7983 (mt0) REVERT: C 774 LEU cc_start: 0.7757 (mt) cc_final: 0.7535 (mt) REVERT: C 784 CYS cc_start: 0.8366 (m) cc_final: 0.8052 (m) REVERT: C 795 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7417 (mm-40) REVERT: C 796 LYS cc_start: 0.8623 (mmtt) cc_final: 0.8401 (mmtt) REVERT: C 799 GLU cc_start: 0.7407 (pp20) cc_final: 0.6963 (pp20) REVERT: C 810 PHE cc_start: 0.6560 (t80) cc_final: 0.6262 (t80) REVERT: C 828 LYS cc_start: 0.8331 (mttm) cc_final: 0.7669 (mttm) REVERT: C 830 TRP cc_start: 0.6838 (m-10) cc_final: 0.6032 (m-10) REVERT: C 834 CYS cc_start: 0.7920 (m) cc_final: 0.7444 (m) REVERT: C 858 TYR cc_start: 0.6754 (m-80) cc_final: 0.5474 (m-80) REVERT: C 874 GLU cc_start: 0.7796 (pp20) cc_final: 0.7433 (pp20) REVERT: C 875 LYS cc_start: 0.7591 (mttp) cc_final: 0.7155 (mttm) REVERT: C 884 GLN cc_start: 0.8011 (mm110) cc_final: 0.7592 (mm110) REVERT: C 885 LYS cc_start: 0.7881 (mttp) cc_final: 0.7463 (mttp) REVERT: C 901 LEU cc_start: 0.7881 (mt) cc_final: 0.7675 (mt) REVERT: C 905 LEU cc_start: 0.8424 (tp) cc_final: 0.8186 (tp) REVERT: C 912 THR cc_start: 0.7365 (t) cc_final: 0.7044 (t) REVERT: C 935 HIS cc_start: 0.7841 (t-90) cc_final: 0.7550 (t70) REVERT: C 941 GLN cc_start: 0.7511 (mm-40) cc_final: 0.6910 (mm-40) REVERT: C 972 ASN cc_start: 0.3466 (m-40) cc_final: 0.2039 (m-40) REVERT: C 1012 LYS cc_start: 0.8873 (mtmm) cc_final: 0.8547 (mttt) REVERT: D 234 LYS cc_start: 0.6536 (mttp) cc_final: 0.6333 (mttp) REVERT: D 484 ASP cc_start: 0.8075 (p0) cc_final: 0.7838 (p0) REVERT: D 524 PHE cc_start: 0.6457 (t80) cc_final: 0.5862 (t80) REVERT: D 530 TYR cc_start: 0.7656 (m-80) cc_final: 0.6469 (m-80) REVERT: D 650 LYS cc_start: 0.8335 (tttt) cc_final: 0.7474 (tttt) REVERT: D 652 GLU cc_start: 0.6489 (mp0) cc_final: 0.6123 (mp0) REVERT: D 659 MET cc_start: 0.7743 (tpt) cc_final: 0.7049 (tpt) REVERT: D 661 HIS cc_start: 0.7646 (m-70) cc_final: 0.7389 (m-70) REVERT: D 677 LEU cc_start: 0.8666 (tp) cc_final: 0.8354 (tp) REVERT: D 679 LEU cc_start: 0.8296 (mt) cc_final: 0.7860 (mt) REVERT: D 769 ILE cc_start: 0.7414 (mm) cc_final: 0.7205 (mm) REVERT: D 782 GLN cc_start: 0.3842 (mm-40) cc_final: 0.3578 (mm-40) REVERT: D 784 CYS cc_start: 0.8453 (m) cc_final: 0.8187 (m) REVERT: D 810 PHE cc_start: 0.6699 (t80) cc_final: 0.6026 (t80) REVERT: D 813 ARG cc_start: 0.8329 (mtp180) cc_final: 0.8110 (mtp180) REVERT: D 815 LEU cc_start: 0.8812 (tp) cc_final: 0.8555 (tp) REVERT: D 826 LEU cc_start: 0.8391 (tp) cc_final: 0.7178 (tp) REVERT: D 828 LYS cc_start: 0.8504 (mttm) cc_final: 0.7710 (mttm) REVERT: D 829 LEU cc_start: 0.8389 (tp) cc_final: 0.8180 (tp) REVERT: D 831 LEU cc_start: 0.8538 (mp) cc_final: 0.8250 (mp) REVERT: D 834 CYS cc_start: 0.8135 (m) cc_final: 0.7616 (m) REVERT: D 854 LEU cc_start: 0.8137 (tp) cc_final: 0.7485 (tp) REVERT: D 901 LEU cc_start: 0.8098 (mt) cc_final: 0.7891 (mt) REVERT: D 914 LEU cc_start: 0.8980 (tp) cc_final: 0.8714 (tp) REVERT: D 929 LEU cc_start: 0.8586 (mt) cc_final: 0.8312 (mt) REVERT: D 935 HIS cc_start: 0.8233 (t-90) cc_final: 0.7895 (t70) REVERT: D 941 GLN cc_start: 0.7846 (mm-40) cc_final: 0.7347 (mm-40) REVERT: D 942 MET cc_start: 0.3352 (mtt) cc_final: 0.3048 (mtt) REVERT: D 957 ASN cc_start: 0.4000 (m-40) cc_final: 0.3289 (m-40) REVERT: D 968 LEU cc_start: 0.8735 (pp) cc_final: 0.8481 (pt) REVERT: D 969 ARG cc_start: 0.7641 (mmp80) cc_final: 0.7052 (mmp80) REVERT: D 971 LEU cc_start: 0.8024 (tp) cc_final: 0.6840 (tp) REVERT: D 989 VAL cc_start: 0.8522 (p) cc_final: 0.8286 (m) REVERT: D 1000 LEU cc_start: 0.7184 (tp) cc_final: 0.6761 (tp) REVERT: D 1012 LYS cc_start: 0.8777 (mttt) cc_final: 0.8247 (mttt) REVERT: D 1016 GLU cc_start: 0.8666 (pt0) cc_final: 0.8288 (pt0) REVERT: E 484 ASP cc_start: 0.7727 (p0) cc_final: 0.7442 (p0) REVERT: E 524 PHE cc_start: 0.6477 (t80) cc_final: 0.5930 (t80) REVERT: E 607 LEU cc_start: 0.8478 (mt) cc_final: 0.8252 (mt) REVERT: E 645 MET cc_start: 0.7025 (mmp) cc_final: 0.6724 (mmp) REVERT: E 652 GLU cc_start: 0.6417 (pm20) cc_final: 0.5684 (pm20) REVERT: E 659 MET cc_start: 0.7936 (tpt) cc_final: 0.7358 (tpt) REVERT: E 731 PHE cc_start: 0.7799 (m-10) cc_final: 0.7451 (m-10) REVERT: E 784 CYS cc_start: 0.8303 (m) cc_final: 0.7925 (m) REVERT: E 799 GLU cc_start: 0.7302 (pp20) cc_final: 0.6829 (pp20) REVERT: E 810 PHE cc_start: 0.6729 (t80) cc_final: 0.6238 (t80) REVERT: E 813 ARG cc_start: 0.8422 (mtp180) cc_final: 0.8013 (mtp180) REVERT: E 814 LEU cc_start: 0.8766 (mt) cc_final: 0.8561 (mt) REVERT: E 815 LEU cc_start: 0.8814 (tp) cc_final: 0.8474 (mt) REVERT: E 820 LYS cc_start: 0.8318 (pttm) cc_final: 0.8050 (pttm) REVERT: E 826 LEU cc_start: 0.8321 (tp) cc_final: 0.7196 (tp) REVERT: E 828 LYS cc_start: 0.8421 (mttm) cc_final: 0.7879 (mttm) REVERT: E 831 LEU cc_start: 0.8512 (mp) cc_final: 0.8256 (mp) REVERT: E 834 CYS cc_start: 0.8203 (m) cc_final: 0.7609 (m) REVERT: E 858 TYR cc_start: 0.6872 (m-80) cc_final: 0.6546 (m-80) REVERT: E 871 VAL cc_start: 0.6157 (t) cc_final: 0.5907 (t) REVERT: E 874 GLU cc_start: 0.7793 (pp20) cc_final: 0.7463 (pp20) REVERT: E 875 LYS cc_start: 0.7759 (mttp) cc_final: 0.7332 (mttp) REVERT: E 884 GLN cc_start: 0.7855 (mm-40) cc_final: 0.7524 (mm110) REVERT: E 917 ARG cc_start: 0.6862 (ttt90) cc_final: 0.6541 (mmm-85) REVERT: E 935 HIS cc_start: 0.8327 (t-90) cc_final: 0.8045 (t70) REVERT: E 1000 LEU cc_start: 0.7403 (tp) cc_final: 0.6801 (tp) REVERT: E 1010 GLU cc_start: 0.7692 (pm20) cc_final: 0.6811 (pm20) REVERT: E 1012 LYS cc_start: 0.8664 (mmtt) cc_final: 0.8105 (mttt) REVERT: E 1016 GLU cc_start: 0.8671 (pt0) cc_final: 0.8332 (pt0) REVERT: E 1022 LYS cc_start: 0.7986 (mppt) cc_final: 0.7733 (mppt) REVERT: E 1029 PHE cc_start: 0.6077 (t80) cc_final: 0.5780 (t80) REVERT: F 519 MET cc_start: 0.6455 (tmm) cc_final: 0.6136 (tmm) REVERT: F 523 GLU cc_start: 0.7751 (pt0) cc_final: 0.6963 (pt0) REVERT: F 524 PHE cc_start: 0.6552 (t80) cc_final: 0.5988 (t80) REVERT: F 572 ILE cc_start: 0.8419 (pt) cc_final: 0.8116 (pt) REVERT: F 645 MET cc_start: 0.7012 (mmp) cc_final: 0.6509 (mmp) REVERT: F 659 MET cc_start: 0.7906 (tpt) cc_final: 0.7240 (tpt) REVERT: F 661 HIS cc_start: 0.7536 (m90) cc_final: 0.7070 (m90) REVERT: F 679 LEU cc_start: 0.8312 (mt) cc_final: 0.8091 (mt) REVERT: F 731 PHE cc_start: 0.7874 (m-10) cc_final: 0.7548 (m-10) REVERT: F 744 ASP cc_start: 0.8576 (t0) cc_final: 0.8264 (t0) REVERT: F 781 HIS cc_start: 0.6419 (t70) cc_final: 0.6205 (t70) REVERT: F 787 ILE cc_start: 0.8885 (tp) cc_final: 0.8522 (pt) REVERT: F 799 GLU cc_start: 0.7545 (pp20) cc_final: 0.6930 (pp20) REVERT: F 828 LYS cc_start: 0.8369 (mttt) cc_final: 0.7742 (mttt) REVERT: F 854 LEU cc_start: 0.8487 (tp) cc_final: 0.7655 (tp) REVERT: F 856 ARG cc_start: 0.7532 (mtp85) cc_final: 0.6345 (ttm-80) REVERT: F 858 TYR cc_start: 0.7178 (m-80) cc_final: 0.6689 (m-80) REVERT: F 874 GLU cc_start: 0.7686 (pp20) cc_final: 0.7394 (pp20) REVERT: F 875 LYS cc_start: 0.7852 (mttm) cc_final: 0.7287 (mttp) REVERT: F 882 ASN cc_start: 0.7736 (t0) cc_final: 0.6798 (t0) REVERT: F 886 LEU cc_start: 0.8934 (tp) cc_final: 0.8674 (tp) REVERT: F 935 HIS cc_start: 0.8052 (t-90) cc_final: 0.7742 (t70) REVERT: F 939 LYS cc_start: 0.8278 (mppt) cc_final: 0.7590 (mmtm) REVERT: F 956 TRP cc_start: 0.7475 (t60) cc_final: 0.7207 (t60) REVERT: F 969 ARG cc_start: 0.7763 (mmp-170) cc_final: 0.7294 (mmp80) REVERT: F 983 VAL cc_start: 0.8683 (m) cc_final: 0.7828 (p) REVERT: F 1016 GLU cc_start: 0.8727 (pt0) cc_final: 0.8401 (pt0) REVERT: F 1022 LYS cc_start: 0.7862 (mppt) cc_final: 0.7559 (mppt) REVERT: F 1029 PHE cc_start: 0.6726 (t80) cc_final: 0.6220 (t80) REVERT: G 297 MET cc_start: 0.4109 (ppp) cc_final: 0.3618 (ppp) REVERT: G 377 TYR cc_start: 0.6738 (t80) cc_final: 0.6532 (t80) REVERT: G 484 ASP cc_start: 0.8287 (p0) cc_final: 0.8017 (p0) REVERT: G 530 TYR cc_start: 0.7963 (m-80) cc_final: 0.7664 (t80) REVERT: G 645 MET cc_start: 0.7252 (mmp) cc_final: 0.6794 (mmp) REVERT: G 659 MET cc_start: 0.7745 (tpt) cc_final: 0.7006 (tpt) REVERT: G 661 HIS cc_start: 0.7649 (m90) cc_final: 0.7272 (m90) REVERT: G 675 LYS cc_start: 0.7810 (tppp) cc_final: 0.7577 (tppp) REVERT: G 731 PHE cc_start: 0.7797 (m-10) cc_final: 0.7494 (m-10) REVERT: G 758 LEU cc_start: 0.8158 (tp) cc_final: 0.7958 (tp) REVERT: G 772 LEU cc_start: 0.8356 (tp) cc_final: 0.7508 (tt) REVERT: G 781 HIS cc_start: 0.6562 (t70) cc_final: 0.5669 (t70) REVERT: G 795 GLN cc_start: 0.7906 (mp10) cc_final: 0.7492 (mp-120) REVERT: G 796 LYS cc_start: 0.7623 (mmtt) cc_final: 0.6085 (mmtm) REVERT: G 798 VAL cc_start: 0.8421 (m) cc_final: 0.7800 (m) REVERT: G 799 GLU cc_start: 0.7059 (tm-30) cc_final: 0.6259 (tm-30) REVERT: G 810 PHE cc_start: 0.6803 (t80) cc_final: 0.6514 (t80) REVERT: G 814 LEU cc_start: 0.8824 (mt) cc_final: 0.8614 (mt) REVERT: G 820 LYS cc_start: 0.8197 (pttp) cc_final: 0.7838 (pttp) REVERT: G 828 LYS cc_start: 0.8412 (mttm) cc_final: 0.7873 (mttm) REVERT: G 834 CYS cc_start: 0.8022 (m) cc_final: 0.7476 (m) REVERT: G 854 LEU cc_start: 0.8007 (tp) cc_final: 0.7329 (tp) REVERT: G 858 TYR cc_start: 0.6995 (m-80) cc_final: 0.6625 (m-80) REVERT: G 874 GLU cc_start: 0.7771 (pp20) cc_final: 0.7480 (tp30) REVERT: G 875 LYS cc_start: 0.7999 (mttp) cc_final: 0.7528 (mttm) REVERT: G 935 HIS cc_start: 0.7843 (t70) cc_final: 0.7496 (t70) REVERT: G 941 GLN cc_start: 0.7806 (mm-40) cc_final: 0.7400 (mm-40) REVERT: G 970 LYS cc_start: 0.7682 (pttp) cc_final: 0.6203 (pttp) REVERT: G 983 VAL cc_start: 0.8641 (m) cc_final: 0.8302 (p) REVERT: G 1002 LEU cc_start: 0.8424 (mm) cc_final: 0.8071 (mp) REVERT: G 1006 TYR cc_start: 0.6340 (m-80) cc_final: 0.6073 (m-80) REVERT: G 1012 LYS cc_start: 0.8776 (mmtt) cc_final: 0.8093 (mttm) REVERT: G 1016 GLU cc_start: 0.8593 (pt0) cc_final: 0.8272 (pt0) REVERT: H 137 ARG cc_start: 0.7959 (ptp-110) cc_final: 0.7607 (ptp-110) REVERT: H 234 LYS cc_start: 0.6731 (mttt) cc_final: 0.6525 (mttp) REVERT: H 664 SER cc_start: 0.8742 (p) cc_final: 0.8528 (p) REVERT: H 784 CYS cc_start: 0.8476 (m) cc_final: 0.8148 (m) REVERT: H 796 LYS cc_start: 0.8596 (tptt) cc_final: 0.8395 (tppp) REVERT: H 799 GLU cc_start: 0.7225 (pp20) cc_final: 0.6716 (pp20) REVERT: H 810 PHE cc_start: 0.7129 (t80) cc_final: 0.6602 (t80) REVERT: H 817 VAL cc_start: 0.8336 (m) cc_final: 0.7865 (m) REVERT: H 820 LYS cc_start: 0.8183 (pttm) cc_final: 0.7540 (pttm) REVERT: H 828 LYS cc_start: 0.8511 (mttm) cc_final: 0.8036 (mttm) REVERT: H 831 LEU cc_start: 0.8666 (mp) cc_final: 0.8376 (mp) REVERT: H 834 CYS cc_start: 0.8165 (m) cc_final: 0.7436 (m) REVERT: H 846 LEU cc_start: 0.7853 (mt) cc_final: 0.7642 (mt) REVERT: H 858 TYR cc_start: 0.6793 (m-80) cc_final: 0.6515 (m-80) REVERT: H 874 GLU cc_start: 0.7717 (pp20) cc_final: 0.7304 (pp20) REVERT: H 882 ASN cc_start: 0.8254 (t0) cc_final: 0.7277 (t0) REVERT: H 884 GLN cc_start: 0.8268 (mm110) cc_final: 0.7948 (mm110) REVERT: H 912 THR cc_start: 0.7893 (t) cc_final: 0.7656 (t) REVERT: H 929 LEU cc_start: 0.8546 (mt) cc_final: 0.8334 (mt) REVERT: H 942 MET cc_start: 0.3046 (mtm) cc_final: 0.2723 (mtm) REVERT: H 956 TRP cc_start: 0.7508 (t60) cc_final: 0.7210 (t60) REVERT: H 971 LEU cc_start: 0.8058 (tp) cc_final: 0.7434 (tp) REVERT: H 989 VAL cc_start: 0.8801 (p) cc_final: 0.8591 (m) REVERT: I 135 MET cc_start: 0.6150 (pmm) cc_final: 0.5678 (pmm) REVERT: I 137 ARG cc_start: 0.8514 (ptt90) cc_final: 0.8199 (ttp-110) REVERT: I 530 TYR cc_start: 0.7781 (m-80) cc_final: 0.7297 (m-80) REVERT: I 611 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7183 (mm-30) REVERT: I 645 MET cc_start: 0.7653 (mmp) cc_final: 0.7334 (mmp) REVERT: I 659 MET cc_start: 0.7848 (tpt) cc_final: 0.7159 (tpt) REVERT: I 669 LYS cc_start: 0.8591 (ptpt) cc_final: 0.8349 (ptpt) REVERT: I 731 PHE cc_start: 0.7862 (m-10) cc_final: 0.7611 (m-10) REVERT: I 772 LEU cc_start: 0.8549 (tp) cc_final: 0.8175 (tp) REVERT: I 783 CYS cc_start: 0.7493 (p) cc_final: 0.7283 (p) REVERT: I 784 CYS cc_start: 0.8206 (m) cc_final: 0.7603 (m) REVERT: I 788 SER cc_start: 0.8957 (p) cc_final: 0.8673 (p) REVERT: I 796 LYS cc_start: 0.8659 (tppt) cc_final: 0.8419 (mmmm) REVERT: I 799 GLU cc_start: 0.7081 (pp20) cc_final: 0.6458 (pp20) REVERT: I 810 PHE cc_start: 0.6445 (t80) cc_final: 0.5827 (t80) REVERT: I 814 LEU cc_start: 0.8779 (mt) cc_final: 0.8548 (mt) REVERT: I 828 LYS cc_start: 0.8110 (mttm) cc_final: 0.7626 (mttm) REVERT: I 830 TRP cc_start: 0.7039 (m-10) cc_final: 0.6520 (m-10) REVERT: I 831 LEU cc_start: 0.8520 (mp) cc_final: 0.8277 (mp) REVERT: I 834 CYS cc_start: 0.8014 (m) cc_final: 0.7491 (m) REVERT: I 844 LEU cc_start: 0.9027 (mp) cc_final: 0.8668 (mm) REVERT: I 858 TYR cc_start: 0.7082 (m-80) cc_final: 0.6464 (m-80) REVERT: I 874 GLU cc_start: 0.7606 (pp20) cc_final: 0.7323 (pp20) REVERT: I 875 LYS cc_start: 0.7984 (mttm) cc_final: 0.7492 (mttp) REVERT: I 913 HIS cc_start: 0.8242 (m170) cc_final: 0.7724 (m90) REVERT: I 935 HIS cc_start: 0.8161 (t-90) cc_final: 0.7959 (t70) REVERT: I 983 VAL cc_start: 0.8642 (m) cc_final: 0.8219 (p) REVERT: I 1010 GLU cc_start: 0.7451 (pm20) cc_final: 0.6975 (pm20) REVERT: I 1016 GLU cc_start: 0.8519 (pt0) cc_final: 0.8029 (pt0) REVERT: I 1022 LYS cc_start: 0.7771 (mppt) cc_final: 0.7513 (mppt) REVERT: I 1029 PHE cc_start: 0.6541 (t80) cc_final: 0.6285 (t80) REVERT: J 137 ARG cc_start: 0.8077 (ptp-110) cc_final: 0.7737 (ptp-110) REVERT: J 362 ARG cc_start: 0.5760 (pmt170) cc_final: 0.5554 (pmt170) REVERT: J 409 LEU cc_start: 0.6884 (mm) cc_final: 0.6551 (mm) REVERT: J 523 GLU cc_start: 0.7855 (pt0) cc_final: 0.7512 (pt0) REVERT: J 640 PHE cc_start: 0.6647 (t80) cc_final: 0.6306 (t80) REVERT: J 645 MET cc_start: 0.7345 (mmp) cc_final: 0.6907 (mmp) REVERT: J 677 LEU cc_start: 0.8490 (tp) cc_final: 0.8209 (tp) REVERT: J 679 LEU cc_start: 0.8279 (mt) cc_final: 0.7773 (mt) REVERT: J 731 PHE cc_start: 0.7894 (m-10) cc_final: 0.7521 (m-10) REVERT: J 744 ASP cc_start: 0.8623 (t0) cc_final: 0.8273 (t0) REVERT: J 784 CYS cc_start: 0.8294 (m) cc_final: 0.7993 (m) REVERT: J 795 GLN cc_start: 0.8090 (mp10) cc_final: 0.7768 (mp10) REVERT: J 799 GLU cc_start: 0.7508 (pp20) cc_final: 0.6954 (pp20) REVERT: J 810 PHE cc_start: 0.6318 (t80) cc_final: 0.6017 (t80) REVERT: J 813 ARG cc_start: 0.8582 (ptm160) cc_final: 0.7909 (ptm-80) REVERT: J 826 LEU cc_start: 0.8123 (tp) cc_final: 0.7766 (tp) REVERT: J 828 LYS cc_start: 0.8414 (mttm) cc_final: 0.7865 (mttm) REVERT: J 829 LEU cc_start: 0.8155 (tp) cc_final: 0.7829 (tp) REVERT: J 831 LEU cc_start: 0.8469 (mp) cc_final: 0.8117 (mp) REVERT: J 834 CYS cc_start: 0.8424 (m) cc_final: 0.7958 (m) REVERT: J 846 LEU cc_start: 0.7970 (mt) cc_final: 0.7768 (mt) REVERT: J 874 GLU cc_start: 0.7722 (pp20) cc_final: 0.7268 (pp20) REVERT: J 884 GLN cc_start: 0.7904 (mm-40) cc_final: 0.7536 (mm-40) REVERT: J 909 GLN cc_start: 0.8028 (mm-40) cc_final: 0.7531 (mm-40) REVERT: J 915 TYR cc_start: 0.6945 (m-10) cc_final: 0.6616 (m-10) REVERT: J 935 HIS cc_start: 0.8122 (t-90) cc_final: 0.7718 (t70) REVERT: J 969 ARG cc_start: 0.7472 (mmp-170) cc_final: 0.7126 (mmp80) REVERT: J 970 LYS cc_start: 0.7684 (pttp) cc_final: 0.7272 (pttp) REVERT: J 971 LEU cc_start: 0.8422 (tp) cc_final: 0.7419 (tp) REVERT: J 975 ASN cc_start: 0.8200 (m-40) cc_final: 0.7953 (m-40) REVERT: J 1000 LEU cc_start: 0.7267 (tp) cc_final: 0.6870 (tp) REVERT: J 1002 LEU cc_start: 0.8082 (mm) cc_final: 0.7399 (mp) REVERT: J 1010 GLU cc_start: 0.7821 (pm20) cc_final: 0.7383 (pm20) REVERT: J 1012 LYS cc_start: 0.8661 (mmtt) cc_final: 0.8307 (mmtt) REVERT: J 1016 GLU cc_start: 0.8794 (pt0) cc_final: 0.8460 (pt0) REVERT: J 1022 LYS cc_start: 0.7785 (mppt) cc_final: 0.7480 (mppt) REVERT: J 1030 GLU cc_start: 0.7254 (tp30) cc_final: 0.6404 (tm-30) REVERT: K 486 ARG cc_start: 0.8120 (tmm160) cc_final: 0.7908 (tmm-80) REVERT: K 524 PHE cc_start: 0.6540 (t80) cc_final: 0.5995 (t80) REVERT: K 611 GLU cc_start: 0.8200 (mp0) cc_final: 0.7713 (mp0) REVERT: K 637 GLU cc_start: 0.7654 (tm-30) cc_final: 0.6934 (tt0) REVERT: K 645 MET cc_start: 0.7318 (mmt) cc_final: 0.7005 (mmt) REVERT: K 659 MET cc_start: 0.7766 (tpt) cc_final: 0.7061 (tpt) REVERT: K 661 HIS cc_start: 0.7512 (m90) cc_final: 0.7160 (m90) REVERT: K 669 LYS cc_start: 0.8474 (ptpt) cc_final: 0.8261 (ptpp) REVERT: K 731 PHE cc_start: 0.7820 (m-10) cc_final: 0.7430 (m-10) REVERT: K 756 ARG cc_start: 0.8682 (tpp80) cc_final: 0.8423 (tpp80) REVERT: K 772 LEU cc_start: 0.8656 (tp) cc_final: 0.8387 (tp) REVERT: K 774 LEU cc_start: 0.8120 (mt) cc_final: 0.7830 (mt) REVERT: K 783 CYS cc_start: 0.7749 (p) cc_final: 0.7455 (p) REVERT: K 784 CYS cc_start: 0.8379 (m) cc_final: 0.7492 (m) REVERT: K 787 ILE cc_start: 0.8739 (pt) cc_final: 0.8473 (mt) REVERT: K 796 LYS cc_start: 0.8381 (mmmt) cc_final: 0.8042 (mmmm) REVERT: K 799 GLU cc_start: 0.7387 (pp20) cc_final: 0.6763 (pp20) REVERT: K 803 SER cc_start: 0.8154 (m) cc_final: 0.7869 (m) REVERT: K 810 PHE cc_start: 0.7136 (t80) cc_final: 0.6498 (t80) REVERT: K 814 LEU cc_start: 0.8847 (mt) cc_final: 0.8632 (mt) REVERT: K 831 LEU cc_start: 0.8355 (mp) cc_final: 0.8099 (mp) REVERT: K 834 CYS cc_start: 0.8002 (m) cc_final: 0.7542 (m) REVERT: K 851 ASN cc_start: 0.6601 (t0) cc_final: 0.6304 (t0) REVERT: K 854 LEU cc_start: 0.8242 (tp) cc_final: 0.7903 (tp) REVERT: K 858 TYR cc_start: 0.7119 (m-80) cc_final: 0.6791 (m-80) REVERT: K 874 GLU cc_start: 0.7983 (tp30) cc_final: 0.7693 (tp30) REVERT: K 884 GLN cc_start: 0.7844 (mm-40) cc_final: 0.7144 (mm-40) REVERT: K 910 ASN cc_start: 0.8172 (p0) cc_final: 0.7851 (p0) REVERT: K 912 THR cc_start: 0.7677 (t) cc_final: 0.7443 (t) REVERT: K 935 HIS cc_start: 0.8054 (t-90) cc_final: 0.7768 (t70) REVERT: K 983 VAL cc_start: 0.8819 (m) cc_final: 0.8342 (p) REVERT: K 999 SER cc_start: 0.4696 (t) cc_final: 0.4340 (t) REVERT: K 1002 LEU cc_start: 0.8434 (mm) cc_final: 0.7875 (mm) REVERT: K 1012 LYS cc_start: 0.8789 (mmtt) cc_final: 0.8488 (mmtt) REVERT: K 1016 GLU cc_start: 0.8643 (pt0) cc_final: 0.8428 (pt0) REVERT: K 1030 GLU cc_start: 0.7036 (tp30) cc_final: 0.6484 (tm-30) REVERT: L 205 PHE cc_start: 0.7072 (t80) cc_final: 0.5774 (m-80) REVERT: L 234 LYS cc_start: 0.7710 (mttt) cc_final: 0.7393 (mttp) REVERT: L 524 PHE cc_start: 0.6581 (t80) cc_final: 0.6222 (t80) REVERT: L 632 LEU cc_start: 0.8728 (mt) cc_final: 0.8408 (mt) REVERT: L 650 LYS cc_start: 0.8181 (tttt) cc_final: 0.7951 (tttt) REVERT: L 659 MET cc_start: 0.7788 (tpt) cc_final: 0.7145 (tpt) REVERT: L 731 PHE cc_start: 0.7712 (m-10) cc_final: 0.7369 (m-10) REVERT: L 744 ASP cc_start: 0.8288 (t70) cc_final: 0.8029 (t0) REVERT: L 784 CYS cc_start: 0.8474 (m) cc_final: 0.8027 (m) REVERT: L 796 LYS cc_start: 0.8461 (mmmt) cc_final: 0.8095 (mmmm) REVERT: L 799 GLU cc_start: 0.7334 (pp20) cc_final: 0.6643 (pp20) REVERT: L 810 PHE cc_start: 0.7188 (t80) cc_final: 0.6461 (t80) REVERT: L 813 ARG cc_start: 0.8322 (mtp180) cc_final: 0.8022 (mtp180) REVERT: L 814 LEU cc_start: 0.8739 (mt) cc_final: 0.8423 (mt) REVERT: L 826 LEU cc_start: 0.8103 (tp) cc_final: 0.7734 (tp) REVERT: L 828 LYS cc_start: 0.8566 (mttm) cc_final: 0.8188 (mttm) REVERT: L 834 CYS cc_start: 0.8198 (m) cc_final: 0.7658 (m) REVERT: L 854 LEU cc_start: 0.8322 (tp) cc_final: 0.7473 (tp) REVERT: L 858 TYR cc_start: 0.6811 (m-80) cc_final: 0.6551 (m-80) REVERT: L 874 GLU cc_start: 0.7934 (pp20) cc_final: 0.7357 (tm-30) REVERT: L 882 ASN cc_start: 0.7730 (t0) cc_final: 0.6807 (t0) REVERT: L 884 GLN cc_start: 0.8159 (mm110) cc_final: 0.7879 (mm-40) REVERT: L 901 LEU cc_start: 0.8150 (mt) cc_final: 0.7895 (mt) REVERT: L 935 HIS cc_start: 0.7910 (t70) cc_final: 0.7516 (t70) outliers start: 8 outliers final: 0 residues processed: 2438 average time/residue: 0.6933 time to fit residues: 2884.6628 Evaluate side-chains 2308 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2308 time to evaluate : 6.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 566 optimal weight: 0.5980 chunk 911 optimal weight: 0.0370 chunk 556 optimal weight: 2.9990 chunk 432 optimal weight: 7.9990 chunk 633 optimal weight: 1.9990 chunk 956 optimal weight: 0.0970 chunk 880 optimal weight: 3.9990 chunk 761 optimal weight: 0.0870 chunk 79 optimal weight: 0.4980 chunk 588 optimal weight: 6.9990 chunk 466 optimal weight: 1.9990 overall best weight: 0.2634 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 ASN ** A 562 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 805 ASN ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN B 768 ASN B 805 ASN B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 355 GLN ** C 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN C 957 ASN C 976 ASN ** D 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 890 ASN ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 909 GLN ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 161 ASN G 356 HIS G 363 HIS ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 805 ASN ** G 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 661 HIS ** H 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN ** I 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN J 805 ASN J 890 ASN J 957 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 957 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 805 ASN L 957 ASN ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5226 moved from start: 0.3499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 78324 Z= 0.204 Angle : 0.809 16.388 105672 Z= 0.400 Chirality : 0.045 0.275 12144 Planarity : 0.004 0.079 13284 Dihedral : 6.025 72.712 10284 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 22.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.78 % Favored : 89.22 % Rotamer: Outliers : 0.08 % Allowed : 0.31 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.29 (0.09), residues: 9528 helix: 0.05 (0.08), residues: 4260 sheet: -2.88 (0.14), residues: 1248 loop : -2.82 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP E 239 HIS 0.016 0.001 HIS L 139 PHE 0.031 0.001 PHE A 524 TYR 0.020 0.001 TYR H 530 ARG 0.022 0.001 ARG I 138 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2456 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 2449 time to evaluate : 6.583 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: A 205 PHE cc_start: 0.7238 (t80) cc_final: 0.6531 (m-80) REVERT: A 419 LYS cc_start: 0.7515 (mmmt) cc_final: 0.6948 (mmmt) REVERT: A 484 ASP cc_start: 0.8353 (p0) cc_final: 0.8149 (p0) REVERT: A 559 LEU cc_start: 0.8309 (pp) cc_final: 0.8090 (pp) REVERT: A 608 LYS cc_start: 0.8389 (tttt) cc_final: 0.8143 (tttt) REVERT: A 611 GLU cc_start: 0.7435 (tp30) cc_final: 0.7080 (tp30) REVERT: A 645 MET cc_start: 0.7279 (mmp) cc_final: 0.6818 (mmp) REVERT: A 659 MET cc_start: 0.7471 (tpt) cc_final: 0.6705 (tpt) REVERT: A 661 HIS cc_start: 0.7452 (m-70) cc_final: 0.6985 (m-70) REVERT: A 669 LYS cc_start: 0.8067 (ptpt) cc_final: 0.7734 (ptpt) REVERT: A 679 LEU cc_start: 0.8281 (mt) cc_final: 0.7833 (mt) REVERT: A 731 PHE cc_start: 0.7708 (m-10) cc_final: 0.7422 (m-10) REVERT: A 758 LEU cc_start: 0.8250 (tp) cc_final: 0.7970 (tp) REVERT: A 760 GLU cc_start: 0.8187 (pm20) cc_final: 0.7864 (pm20) REVERT: A 772 LEU cc_start: 0.8407 (tp) cc_final: 0.8166 (tp) REVERT: A 781 HIS cc_start: 0.5949 (t70) cc_final: 0.4932 (t70) REVERT: A 784 CYS cc_start: 0.8274 (m) cc_final: 0.7593 (m) REVERT: A 796 LYS cc_start: 0.7060 (mmmm) cc_final: 0.5647 (mmmm) REVERT: A 798 VAL cc_start: 0.8361 (m) cc_final: 0.7493 (m) REVERT: A 810 PHE cc_start: 0.6222 (t80) cc_final: 0.5703 (t80) REVERT: A 813 ARG cc_start: 0.8300 (mtp180) cc_final: 0.8032 (mtp180) REVERT: A 814 LEU cc_start: 0.8886 (mt) cc_final: 0.8629 (mt) REVERT: A 820 LYS cc_start: 0.8003 (pttm) cc_final: 0.7722 (pttm) REVERT: A 828 LYS cc_start: 0.8496 (mttm) cc_final: 0.8162 (mttm) REVERT: A 854 LEU cc_start: 0.8325 (tp) cc_final: 0.7765 (tp) REVERT: A 858 TYR cc_start: 0.6967 (m-80) cc_final: 0.6634 (m-80) REVERT: A 874 GLU cc_start: 0.7588 (pp20) cc_final: 0.7302 (pp20) REVERT: A 875 LYS cc_start: 0.7576 (mttp) cc_final: 0.6975 (mttp) REVERT: A 884 GLN cc_start: 0.7304 (mm-40) cc_final: 0.6976 (mm-40) REVERT: A 886 LEU cc_start: 0.8792 (tp) cc_final: 0.8243 (tp) REVERT: A 912 THR cc_start: 0.7462 (t) cc_final: 0.7104 (t) REVERT: A 917 ARG cc_start: 0.7177 (ttt-90) cc_final: 0.6883 (mtp180) REVERT: A 935 HIS cc_start: 0.8174 (t-90) cc_final: 0.7843 (t70) REVERT: A 941 GLN cc_start: 0.7569 (mm110) cc_final: 0.6919 (mm-40) REVERT: A 942 MET cc_start: 0.2734 (mtt) cc_final: 0.2285 (mtt) REVERT: A 969 ARG cc_start: 0.7687 (mmp-170) cc_final: 0.7157 (mmm160) REVERT: A 970 LYS cc_start: 0.6848 (pttm) cc_final: 0.5696 (pttm) REVERT: A 1012 LYS cc_start: 0.8452 (mmtt) cc_final: 0.7890 (mttt) REVERT: A 1016 GLU cc_start: 0.8333 (pt0) cc_final: 0.8018 (pt0) REVERT: A 1022 LYS cc_start: 0.7662 (mppt) cc_final: 0.7393 (mppt) REVERT: B 258 ARG cc_start: 0.7596 (tpt90) cc_final: 0.7275 (tpt90) REVERT: B 414 VAL cc_start: 0.7798 (m) cc_final: 0.7460 (p) REVERT: B 523 GLU cc_start: 0.7849 (pt0) cc_final: 0.7614 (pt0) REVERT: B 524 PHE cc_start: 0.6317 (t80) cc_final: 0.5861 (t80) REVERT: B 650 LYS cc_start: 0.7821 (mtmt) cc_final: 0.7521 (mtmt) REVERT: B 659 MET cc_start: 0.7662 (tpt) cc_final: 0.7035 (tpt) REVERT: B 660 ASP cc_start: 0.7460 (m-30) cc_final: 0.7204 (m-30) REVERT: B 679 LEU cc_start: 0.8231 (mt) cc_final: 0.8018 (mt) REVERT: B 750 LEU cc_start: 0.6750 (mm) cc_final: 0.6476 (pp) REVERT: B 784 CYS cc_start: 0.8147 (m) cc_final: 0.7605 (m) REVERT: B 787 ILE cc_start: 0.8726 (pt) cc_final: 0.8409 (mt) REVERT: B 799 GLU cc_start: 0.7299 (pp20) cc_final: 0.6717 (pp20) REVERT: B 810 PHE cc_start: 0.6367 (t80) cc_final: 0.6030 (t80) REVERT: B 828 LYS cc_start: 0.8425 (mttm) cc_final: 0.7957 (mttm) REVERT: B 834 CYS cc_start: 0.8193 (m) cc_final: 0.7655 (m) REVERT: B 858 TYR cc_start: 0.6650 (m-80) cc_final: 0.6270 (m-80) REVERT: B 874 GLU cc_start: 0.7513 (tm-30) cc_final: 0.7095 (tm-30) REVERT: B 882 ASN cc_start: 0.7830 (t0) cc_final: 0.7062 (t0) REVERT: B 935 HIS cc_start: 0.8019 (t-90) cc_final: 0.7698 (t70) REVERT: B 939 LYS cc_start: 0.8382 (mppt) cc_final: 0.7993 (mmtm) REVERT: B 941 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7620 (mm-40) REVERT: B 942 MET cc_start: 0.3509 (mtp) cc_final: 0.3298 (mtp) REVERT: B 983 VAL cc_start: 0.8490 (p) cc_final: 0.8173 (m) REVERT: C 334 LYS cc_start: 0.8472 (pttp) cc_final: 0.8205 (pttm) REVERT: C 362 ARG cc_start: 0.5112 (ptp-170) cc_final: 0.4622 (ptp-170) REVERT: C 376 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7042 (mm-30) REVERT: C 381 TYR cc_start: 0.7931 (t80) cc_final: 0.7580 (t80) REVERT: C 524 PHE cc_start: 0.5900 (t80) cc_final: 0.5336 (t80) REVERT: C 659 MET cc_start: 0.7558 (tpt) cc_final: 0.6634 (tpt) REVERT: C 661 HIS cc_start: 0.7331 (m-70) cc_final: 0.6990 (m-70) REVERT: C 664 SER cc_start: 0.8469 (p) cc_final: 0.8244 (p) REVERT: C 731 PHE cc_start: 0.7535 (m-10) cc_final: 0.7185 (m-10) REVERT: C 758 LEU cc_start: 0.7877 (tp) cc_final: 0.7668 (tp) REVERT: C 774 LEU cc_start: 0.7779 (mt) cc_final: 0.7570 (mt) REVERT: C 784 CYS cc_start: 0.8266 (m) cc_final: 0.7983 (m) REVERT: C 799 GLU cc_start: 0.7392 (pp20) cc_final: 0.6843 (pp20) REVERT: C 810 PHE cc_start: 0.6255 (t80) cc_final: 0.5777 (t80) REVERT: C 828 LYS cc_start: 0.8257 (mttm) cc_final: 0.7660 (mttm) REVERT: C 834 CYS cc_start: 0.7990 (m) cc_final: 0.7545 (m) REVERT: C 858 TYR cc_start: 0.6576 (m-80) cc_final: 0.6306 (m-80) REVERT: C 874 GLU cc_start: 0.7581 (pp20) cc_final: 0.7216 (pp20) REVERT: C 884 GLN cc_start: 0.7926 (mm110) cc_final: 0.7542 (mm110) REVERT: C 885 LYS cc_start: 0.7820 (mttp) cc_final: 0.7483 (mttp) REVERT: C 901 LEU cc_start: 0.7774 (mt) cc_final: 0.7562 (mt) REVERT: C 905 LEU cc_start: 0.8382 (tp) cc_final: 0.8125 (tp) REVERT: C 935 HIS cc_start: 0.7785 (t-90) cc_final: 0.7486 (t70) REVERT: C 941 GLN cc_start: 0.7294 (mm-40) cc_final: 0.6863 (mm-40) REVERT: C 969 ARG cc_start: 0.7386 (mmp80) cc_final: 0.6338 (mmp80) REVERT: C 972 ASN cc_start: 0.3148 (m-40) cc_final: 0.1823 (m-40) REVERT: D 484 ASP cc_start: 0.8108 (p0) cc_final: 0.7884 (p0) REVERT: D 524 PHE cc_start: 0.6264 (t80) cc_final: 0.5641 (t80) REVERT: D 645 MET cc_start: 0.7009 (mmp) cc_final: 0.6673 (mmp) REVERT: D 650 LYS cc_start: 0.8221 (tttt) cc_final: 0.7295 (tttt) REVERT: D 652 GLU cc_start: 0.6367 (mp0) cc_final: 0.5881 (mp0) REVERT: D 659 MET cc_start: 0.7611 (tpt) cc_final: 0.6860 (tpt) REVERT: D 661 HIS cc_start: 0.7483 (m-70) cc_final: 0.7200 (m-70) REVERT: D 677 LEU cc_start: 0.8620 (tp) cc_final: 0.8397 (tp) REVERT: D 679 LEU cc_start: 0.8309 (mt) cc_final: 0.7881 (mt) REVERT: D 784 CYS cc_start: 0.8251 (m) cc_final: 0.7925 (m) REVERT: D 810 PHE cc_start: 0.6358 (t80) cc_final: 0.5364 (t80) REVERT: D 826 LEU cc_start: 0.8308 (tp) cc_final: 0.7093 (tp) REVERT: D 828 LYS cc_start: 0.8499 (mttm) cc_final: 0.7901 (mttm) REVERT: D 854 LEU cc_start: 0.8216 (tp) cc_final: 0.7477 (tp) REVERT: D 858 TYR cc_start: 0.6923 (m-80) cc_final: 0.6709 (m-80) REVERT: D 874 GLU cc_start: 0.7801 (pm20) cc_final: 0.7570 (mp0) REVERT: D 929 LEU cc_start: 0.8550 (mt) cc_final: 0.8342 (mt) REVERT: D 935 HIS cc_start: 0.8081 (t-90) cc_final: 0.7759 (t70) REVERT: D 941 GLN cc_start: 0.7540 (mm-40) cc_final: 0.7255 (mm-40) REVERT: D 942 MET cc_start: 0.2769 (mtt) cc_final: 0.2308 (mtt) REVERT: D 969 ARG cc_start: 0.7597 (mmp80) cc_final: 0.7358 (mmp80) REVERT: D 970 LYS cc_start: 0.7340 (pttp) cc_final: 0.6426 (pttp) REVERT: D 989 VAL cc_start: 0.8484 (p) cc_final: 0.8189 (m) REVERT: D 1031 ILE cc_start: 0.2107 (mm) cc_final: 0.1638 (mm) REVERT: E 334 LYS cc_start: 0.8747 (pptt) cc_final: 0.8408 (mttp) REVERT: E 484 ASP cc_start: 0.7748 (p0) cc_final: 0.7468 (p0) REVERT: E 524 PHE cc_start: 0.6336 (t80) cc_final: 0.5716 (t80) REVERT: E 557 LYS cc_start: 0.6495 (tppt) cc_final: 0.6201 (mptt) REVERT: E 645 MET cc_start: 0.6892 (mmp) cc_final: 0.6424 (mmp) REVERT: E 650 LYS cc_start: 0.8518 (tttm) cc_final: 0.8146 (tttm) REVERT: E 659 MET cc_start: 0.7690 (tpt) cc_final: 0.7122 (tpt) REVERT: E 731 PHE cc_start: 0.7697 (m-10) cc_final: 0.7365 (m-10) REVERT: E 760 GLU cc_start: 0.7821 (pm20) cc_final: 0.7453 (pm20) REVERT: E 763 GLN cc_start: 0.7995 (mt0) cc_final: 0.7680 (mt0) REVERT: E 784 CYS cc_start: 0.8140 (m) cc_final: 0.7670 (m) REVERT: E 810 PHE cc_start: 0.6382 (t80) cc_final: 0.5899 (t80) REVERT: E 813 ARG cc_start: 0.8288 (mtp180) cc_final: 0.7886 (mtp180) REVERT: E 814 LEU cc_start: 0.8726 (mt) cc_final: 0.8508 (mt) REVERT: E 820 LYS cc_start: 0.8181 (pttm) cc_final: 0.7916 (pttm) REVERT: E 826 LEU cc_start: 0.8194 (tp) cc_final: 0.7094 (tp) REVERT: E 828 LYS cc_start: 0.8336 (mttm) cc_final: 0.7701 (mttm) REVERT: E 834 CYS cc_start: 0.8328 (m) cc_final: 0.7840 (m) REVERT: E 854 LEU cc_start: 0.8463 (tp) cc_final: 0.8193 (tp) REVERT: E 874 GLU cc_start: 0.7547 (pp20) cc_final: 0.7277 (tp30) REVERT: E 875 LYS cc_start: 0.7435 (mttp) cc_final: 0.7087 (mttp) REVERT: E 878 ASP cc_start: 0.5084 (p0) cc_final: 0.4608 (p0) REVERT: E 884 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7214 (mm110) REVERT: E 901 LEU cc_start: 0.8108 (mt) cc_final: 0.7851 (mt) REVERT: E 907 THR cc_start: 0.7106 (p) cc_final: 0.6885 (p) REVERT: E 917 ARG cc_start: 0.6819 (ttt90) cc_final: 0.6484 (mmm-85) REVERT: E 935 HIS cc_start: 0.8155 (t-90) cc_final: 0.7887 (t70) REVERT: E 971 LEU cc_start: 0.8199 (tp) cc_final: 0.7395 (tp) REVERT: E 1010 GLU cc_start: 0.7583 (pm20) cc_final: 0.6729 (pm20) REVERT: E 1012 LYS cc_start: 0.8581 (mmtt) cc_final: 0.8053 (mmtm) REVERT: E 1016 GLU cc_start: 0.8564 (pt0) cc_final: 0.8170 (pt0) REVERT: E 1022 LYS cc_start: 0.7825 (mppt) cc_final: 0.7575 (mppt) REVERT: E 1029 PHE cc_start: 0.5896 (t80) cc_final: 0.5691 (t80) REVERT: F 519 MET cc_start: 0.6346 (tmm) cc_final: 0.6066 (tmm) REVERT: F 523 GLU cc_start: 0.7706 (pt0) cc_final: 0.6974 (pt0) REVERT: F 530 TYR cc_start: 0.7948 (m-80) cc_final: 0.7286 (m-80) REVERT: F 650 LYS cc_start: 0.8040 (tttp) cc_final: 0.7776 (tttp) REVERT: F 659 MET cc_start: 0.7657 (tpt) cc_final: 0.6885 (tpt) REVERT: F 661 HIS cc_start: 0.7333 (m90) cc_final: 0.6970 (m90) REVERT: F 750 LEU cc_start: 0.7377 (mm) cc_final: 0.7125 (pp) REVERT: F 758 LEU cc_start: 0.8162 (tp) cc_final: 0.7875 (tp) REVERT: F 760 GLU cc_start: 0.8151 (pm20) cc_final: 0.7825 (pm20) REVERT: F 783 CYS cc_start: 0.7612 (p) cc_final: 0.7357 (p) REVERT: F 784 CYS cc_start: 0.8121 (m) cc_final: 0.7604 (m) REVERT: F 799 GLU cc_start: 0.7490 (pp20) cc_final: 0.7060 (pp20) REVERT: F 828 LYS cc_start: 0.8373 (mttt) cc_final: 0.7735 (mttt) REVERT: F 829 LEU cc_start: 0.8379 (tp) cc_final: 0.8143 (tp) REVERT: F 854 LEU cc_start: 0.8521 (tp) cc_final: 0.8257 (tp) REVERT: F 856 ARG cc_start: 0.7481 (mtp85) cc_final: 0.6337 (ttm-80) REVERT: F 858 TYR cc_start: 0.6968 (m-80) cc_final: 0.6620 (m-80) REVERT: F 874 GLU cc_start: 0.7448 (pp20) cc_final: 0.7182 (pp20) REVERT: F 875 LYS cc_start: 0.7590 (mttm) cc_final: 0.7001 (mttm) REVERT: F 935 HIS cc_start: 0.7896 (t-90) cc_final: 0.7608 (t70) REVERT: F 939 LYS cc_start: 0.8121 (mppt) cc_final: 0.7424 (mmtm) REVERT: F 969 ARG cc_start: 0.7706 (mmp-170) cc_final: 0.7114 (mmp80) REVERT: F 983 VAL cc_start: 0.8544 (m) cc_final: 0.7937 (p) REVERT: F 1012 LYS cc_start: 0.8687 (mmtt) cc_final: 0.8289 (mttt) REVERT: F 1016 GLU cc_start: 0.8488 (pt0) cc_final: 0.8201 (pt0) REVERT: F 1022 LYS cc_start: 0.7643 (mppt) cc_final: 0.7375 (mppt) REVERT: G 484 ASP cc_start: 0.8251 (p0) cc_final: 0.7985 (p0) REVERT: G 645 MET cc_start: 0.7067 (mmp) cc_final: 0.6555 (mmp) REVERT: G 659 MET cc_start: 0.7554 (tpt) cc_final: 0.6750 (tpt) REVERT: G 661 HIS cc_start: 0.7507 (m90) cc_final: 0.7140 (m90) REVERT: G 675 LYS cc_start: 0.7539 (tppp) cc_final: 0.7280 (tppp) REVERT: G 731 PHE cc_start: 0.7623 (m-10) cc_final: 0.7386 (m-10) REVERT: G 781 HIS cc_start: 0.6365 (t70) cc_final: 0.5205 (t70) REVERT: G 784 CYS cc_start: 0.8220 (m) cc_final: 0.7297 (m) REVERT: G 796 LYS cc_start: 0.7628 (mmtt) cc_final: 0.6040 (mmtt) REVERT: G 798 VAL cc_start: 0.8299 (m) cc_final: 0.7711 (m) REVERT: G 799 GLU cc_start: 0.6837 (tm-30) cc_final: 0.5858 (tm-30) REVERT: G 810 PHE cc_start: 0.6451 (t80) cc_final: 0.6073 (t80) REVERT: G 814 LEU cc_start: 0.8750 (mt) cc_final: 0.8455 (mt) REVERT: G 820 LYS cc_start: 0.7974 (pttp) cc_final: 0.7610 (pttp) REVERT: G 828 LYS cc_start: 0.8387 (mttm) cc_final: 0.7806 (mttm) REVERT: G 854 LEU cc_start: 0.7697 (tp) cc_final: 0.7402 (tp) REVERT: G 941 GLN cc_start: 0.7709 (mm-40) cc_final: 0.7413 (mm-40) REVERT: G 942 MET cc_start: 0.2520 (mmp) cc_final: 0.2096 (mmp) REVERT: G 970 LYS cc_start: 0.6977 (pttp) cc_final: 0.5569 (pttp) REVERT: G 983 VAL cc_start: 0.8495 (m) cc_final: 0.8279 (p) REVERT: G 1002 LEU cc_start: 0.8380 (mm) cc_final: 0.7156 (mp) REVERT: G 1012 LYS cc_start: 0.8772 (mmtt) cc_final: 0.8084 (mttt) REVERT: G 1016 GLU cc_start: 0.8319 (pt0) cc_final: 0.7938 (pt0) REVERT: H 664 SER cc_start: 0.8602 (p) cc_final: 0.8375 (p) REVERT: H 781 HIS cc_start: 0.6499 (t70) cc_final: 0.5564 (t70) REVERT: H 784 CYS cc_start: 0.8278 (m) cc_final: 0.7782 (m) REVERT: H 796 LYS cc_start: 0.8803 (tptt) cc_final: 0.8163 (tppp) REVERT: H 810 PHE cc_start: 0.6541 (t80) cc_final: 0.6031 (t80) REVERT: H 814 LEU cc_start: 0.8576 (mt) cc_final: 0.8249 (mt) REVERT: H 820 LYS cc_start: 0.7967 (pttm) cc_final: 0.7551 (pttm) REVERT: H 828 LYS cc_start: 0.8482 (mttm) cc_final: 0.8051 (mttm) REVERT: H 846 LEU cc_start: 0.7647 (mt) cc_final: 0.7447 (mt) REVERT: H 852 HIS cc_start: 0.8874 (m90) cc_final: 0.8563 (m90) REVERT: H 874 GLU cc_start: 0.7432 (pp20) cc_final: 0.6996 (pp20) REVERT: H 882 ASN cc_start: 0.8078 (t0) cc_final: 0.7209 (t0) REVERT: H 884 GLN cc_start: 0.8135 (mm110) cc_final: 0.7787 (mm110) REVERT: H 912 THR cc_start: 0.7780 (t) cc_final: 0.7463 (t) REVERT: H 942 MET cc_start: 0.2802 (mtm) cc_final: 0.2324 (mtm) REVERT: H 971 LEU cc_start: 0.7968 (tp) cc_final: 0.7456 (tp) REVERT: H 989 VAL cc_start: 0.8809 (p) cc_final: 0.8437 (t) REVERT: H 999 SER cc_start: 0.5067 (t) cc_final: 0.4747 (t) REVERT: H 1012 LYS cc_start: 0.8623 (mmtt) cc_final: 0.8316 (mptt) REVERT: I 530 TYR cc_start: 0.7655 (m-80) cc_final: 0.7266 (m-80) REVERT: I 645 MET cc_start: 0.7375 (mmp) cc_final: 0.7097 (mmp) REVERT: I 659 MET cc_start: 0.7629 (tpt) cc_final: 0.6841 (tpt) REVERT: I 669 LYS cc_start: 0.8376 (ptpt) cc_final: 0.8035 (ptpt) REVERT: I 731 PHE cc_start: 0.7704 (m-10) cc_final: 0.7381 (m-10) REVERT: I 771 ARG cc_start: 0.7609 (ptp90) cc_final: 0.7284 (ptp90) REVERT: I 772 LEU cc_start: 0.8455 (tp) cc_final: 0.8074 (tp) REVERT: I 784 CYS cc_start: 0.8018 (m) cc_final: 0.7520 (m) REVERT: I 796 LYS cc_start: 0.8614 (tppt) cc_final: 0.8342 (mmmm) REVERT: I 799 GLU cc_start: 0.7024 (pp20) cc_final: 0.6493 (pp20) REVERT: I 810 PHE cc_start: 0.6058 (t80) cc_final: 0.5404 (t80) REVERT: I 814 LEU cc_start: 0.8696 (mt) cc_final: 0.8441 (mt) REVERT: I 816 CYS cc_start: 0.8106 (p) cc_final: 0.7321 (p) REVERT: I 820 LYS cc_start: 0.7608 (pttm) cc_final: 0.7093 (pttm) REVERT: I 828 LYS cc_start: 0.8059 (mttm) cc_final: 0.7577 (mttm) REVERT: I 830 TRP cc_start: 0.7030 (m-10) cc_final: 0.6786 (m-10) REVERT: I 844 LEU cc_start: 0.8992 (mp) cc_final: 0.8687 (mm) REVERT: I 846 LEU cc_start: 0.7555 (mt) cc_final: 0.7354 (mt) REVERT: I 874 GLU cc_start: 0.7349 (pp20) cc_final: 0.6968 (pp20) REVERT: I 875 LYS cc_start: 0.7595 (mttm) cc_final: 0.7048 (mttp) REVERT: I 907 THR cc_start: 0.7573 (p) cc_final: 0.7328 (p) REVERT: I 935 HIS cc_start: 0.8097 (t-90) cc_final: 0.7884 (t70) REVERT: I 983 VAL cc_start: 0.8545 (m) cc_final: 0.8032 (p) REVERT: I 1010 GLU cc_start: 0.7381 (pm20) cc_final: 0.6839 (pm20) REVERT: I 1022 LYS cc_start: 0.7618 (mppt) cc_final: 0.7341 (mppt) REVERT: J 204 LEU cc_start: 0.8333 (tt) cc_final: 0.8063 (tt) REVERT: J 523 GLU cc_start: 0.7756 (pt0) cc_final: 0.7298 (pt0) REVERT: J 608 LYS cc_start: 0.8188 (mppt) cc_final: 0.7938 (mmtt) REVERT: J 640 PHE cc_start: 0.6593 (t80) cc_final: 0.6303 (t80) REVERT: J 645 MET cc_start: 0.7097 (mmp) cc_final: 0.6620 (mmp) REVERT: J 650 LYS cc_start: 0.7990 (tttp) cc_final: 0.7671 (tttp) REVERT: J 659 MET cc_start: 0.7843 (ttt) cc_final: 0.7640 (ttt) REVERT: J 679 LEU cc_start: 0.8260 (mt) cc_final: 0.8013 (mt) REVERT: J 731 PHE cc_start: 0.7750 (m-10) cc_final: 0.7343 (m-10) REVERT: J 784 CYS cc_start: 0.8165 (m) cc_final: 0.7854 (m) REVERT: J 795 GLN cc_start: 0.8016 (mp10) cc_final: 0.7647 (mp10) REVERT: J 799 GLU cc_start: 0.7544 (pp20) cc_final: 0.7075 (pp20) REVERT: J 813 ARG cc_start: 0.8477 (ptm160) cc_final: 0.7832 (ptm-80) REVERT: J 820 LYS cc_start: 0.7892 (pttm) cc_final: 0.7474 (pttm) REVERT: J 822 LEU cc_start: 0.5994 (mp) cc_final: 0.5709 (mp) REVERT: J 826 LEU cc_start: 0.8064 (tp) cc_final: 0.7639 (tp) REVERT: J 828 LYS cc_start: 0.8313 (mttm) cc_final: 0.7982 (mttm) REVERT: J 829 LEU cc_start: 0.7841 (tp) cc_final: 0.7632 (tp) REVERT: J 846 LEU cc_start: 0.7784 (mt) cc_final: 0.7580 (mt) REVERT: J 871 VAL cc_start: 0.6023 (t) cc_final: 0.5591 (t) REVERT: J 874 GLU cc_start: 0.7491 (pp20) cc_final: 0.7094 (pp20) REVERT: J 884 GLN cc_start: 0.7720 (mm-40) cc_final: 0.7333 (mm-40) REVERT: J 886 LEU cc_start: 0.8746 (tp) cc_final: 0.8191 (tp) REVERT: J 907 THR cc_start: 0.7115 (p) cc_final: 0.6908 (p) REVERT: J 909 GLN cc_start: 0.7970 (mm-40) cc_final: 0.7480 (mm-40) REVERT: J 912 THR cc_start: 0.7360 (t) cc_final: 0.6932 (t) REVERT: J 915 TYR cc_start: 0.6900 (m-10) cc_final: 0.6546 (m-10) REVERT: J 935 HIS cc_start: 0.7979 (t-90) cc_final: 0.7585 (t70) REVERT: J 969 ARG cc_start: 0.7544 (mmp-170) cc_final: 0.7225 (mmp80) REVERT: J 970 LYS cc_start: 0.7639 (pttp) cc_final: 0.7291 (pttp) REVERT: J 971 LEU cc_start: 0.8255 (tp) cc_final: 0.7407 (tp) REVERT: J 975 ASN cc_start: 0.8173 (m-40) cc_final: 0.7840 (m-40) REVERT: J 1000 LEU cc_start: 0.7191 (tp) cc_final: 0.6697 (tp) REVERT: J 1002 LEU cc_start: 0.7893 (mm) cc_final: 0.7334 (mp) REVERT: J 1010 GLU cc_start: 0.7708 (pm20) cc_final: 0.7343 (pm20) REVERT: J 1012 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8172 (mttt) REVERT: J 1016 GLU cc_start: 0.8639 (pt0) cc_final: 0.8285 (pt0) REVERT: J 1022 LYS cc_start: 0.7619 (mppt) cc_final: 0.7349 (mppt) REVERT: K 524 PHE cc_start: 0.6501 (t80) cc_final: 0.5867 (t80) REVERT: K 637 GLU cc_start: 0.7685 (tm-30) cc_final: 0.6978 (tt0) REVERT: K 645 MET cc_start: 0.7067 (mmt) cc_final: 0.6800 (mmt) REVERT: K 650 LYS cc_start: 0.8384 (tttm) cc_final: 0.7110 (tttm) REVERT: K 652 GLU cc_start: 0.6517 (pm20) cc_final: 0.6040 (mp0) REVERT: K 659 MET cc_start: 0.7547 (tpt) cc_final: 0.6749 (tpt) REVERT: K 661 HIS cc_start: 0.7292 (m90) cc_final: 0.7016 (m90) REVERT: K 731 PHE cc_start: 0.7698 (m-10) cc_final: 0.7372 (m-10) REVERT: K 758 LEU cc_start: 0.8048 (tp) cc_final: 0.7741 (tp) REVERT: K 760 GLU cc_start: 0.7841 (pm20) cc_final: 0.7634 (pm20) REVERT: K 774 LEU cc_start: 0.8001 (mt) cc_final: 0.7680 (mt) REVERT: K 783 CYS cc_start: 0.7463 (p) cc_final: 0.7143 (p) REVERT: K 784 CYS cc_start: 0.8176 (m) cc_final: 0.7648 (m) REVERT: K 796 LYS cc_start: 0.8263 (mmmt) cc_final: 0.7891 (mmmm) REVERT: K 803 SER cc_start: 0.7869 (m) cc_final: 0.7569 (m) REVERT: K 810 PHE cc_start: 0.6758 (t80) cc_final: 0.6331 (t80) REVERT: K 834 CYS cc_start: 0.8041 (m) cc_final: 0.7621 (m) REVERT: K 858 TYR cc_start: 0.6955 (m-80) cc_final: 0.6681 (m-80) REVERT: K 874 GLU cc_start: 0.7802 (tp30) cc_final: 0.7531 (tp30) REVERT: K 884 GLN cc_start: 0.7565 (mm-40) cc_final: 0.6815 (mm-40) REVERT: K 910 ASN cc_start: 0.8018 (p0) cc_final: 0.7766 (p0) REVERT: K 912 THR cc_start: 0.7601 (t) cc_final: 0.7324 (t) REVERT: K 935 HIS cc_start: 0.7942 (t-90) cc_final: 0.7679 (t70) REVERT: K 983 VAL cc_start: 0.8772 (m) cc_final: 0.8364 (p) REVERT: K 999 SER cc_start: 0.4561 (t) cc_final: 0.4281 (t) REVERT: K 1002 LEU cc_start: 0.8445 (mm) cc_final: 0.7936 (mm) REVERT: K 1010 GLU cc_start: 0.7717 (pm20) cc_final: 0.7459 (pm20) REVERT: K 1012 LYS cc_start: 0.8722 (mmtt) cc_final: 0.8472 (mmtt) REVERT: K 1016 GLU cc_start: 0.8530 (pt0) cc_final: 0.8198 (pt0) REVERT: K 1030 GLU cc_start: 0.6661 (tp30) cc_final: 0.6365 (tm-30) REVERT: L 205 PHE cc_start: 0.6606 (t80) cc_final: 0.5796 (m-80) REVERT: L 234 LYS cc_start: 0.7617 (mttt) cc_final: 0.7312 (mttp) REVERT: L 524 PHE cc_start: 0.6368 (t80) cc_final: 0.5971 (t80) REVERT: L 632 LEU cc_start: 0.8651 (mt) cc_final: 0.8299 (mt) REVERT: L 659 MET cc_start: 0.7596 (tpt) cc_final: 0.6990 (tpt) REVERT: L 731 PHE cc_start: 0.7593 (m-10) cc_final: 0.7248 (m-10) REVERT: L 744 ASP cc_start: 0.7975 (t70) cc_final: 0.7692 (t0) REVERT: L 758 LEU cc_start: 0.8026 (tp) cc_final: 0.7620 (tp) REVERT: L 760 GLU cc_start: 0.8241 (pm20) cc_final: 0.7877 (pm20) REVERT: L 772 LEU cc_start: 0.8594 (tp) cc_final: 0.8342 (tp) REVERT: L 784 CYS cc_start: 0.8283 (m) cc_final: 0.7788 (m) REVERT: L 796 LYS cc_start: 0.8406 (mmmt) cc_final: 0.8021 (mmmm) REVERT: L 799 GLU cc_start: 0.7330 (pp20) cc_final: 0.6649 (pp20) REVERT: L 810 PHE cc_start: 0.6738 (t80) cc_final: 0.6078 (t80) REVERT: L 813 ARG cc_start: 0.8119 (mtp180) cc_final: 0.7819 (mtp180) REVERT: L 814 LEU cc_start: 0.8683 (mt) cc_final: 0.8363 (mt) REVERT: L 828 LYS cc_start: 0.8549 (mttm) cc_final: 0.8134 (mttm) REVERT: L 834 CYS cc_start: 0.8257 (m) cc_final: 0.7836 (m) REVERT: L 858 TYR cc_start: 0.6562 (m-80) cc_final: 0.6352 (m-80) REVERT: L 874 GLU cc_start: 0.7731 (pp20) cc_final: 0.7117 (tm-30) REVERT: L 882 ASN cc_start: 0.7649 (t0) cc_final: 0.6843 (t0) REVERT: L 884 GLN cc_start: 0.8049 (mm110) cc_final: 0.7808 (mm-40) REVERT: L 901 LEU cc_start: 0.8092 (mt) cc_final: 0.7840 (mt) REVERT: L 935 HIS cc_start: 0.7765 (t70) cc_final: 0.7379 (t70) REVERT: L 969 ARG cc_start: 0.8109 (mmm160) cc_final: 0.7748 (mmp80) REVERT: L 1011 THR cc_start: 0.8823 (p) cc_final: 0.8610 (p) outliers start: 7 outliers final: 0 residues processed: 2449 average time/residue: 0.6846 time to fit residues: 2880.7916 Evaluate side-chains 2317 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2317 time to evaluate : 6.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 604 optimal weight: 0.9990 chunk 811 optimal weight: 9.9990 chunk 233 optimal weight: 6.9990 chunk 702 optimal weight: 6.9990 chunk 112 optimal weight: 6.9990 chunk 211 optimal weight: 6.9990 chunk 762 optimal weight: 0.6980 chunk 319 optimal weight: 0.6980 chunk 783 optimal weight: 2.9990 chunk 96 optimal weight: 10.0000 chunk 140 optimal weight: 8.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 748 ASN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 654 ASN ** B 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN B 768 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS E 748 ASN ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 654 ASN ** G 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 764 HIS ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 852 HIS ** G 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN H 748 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 947 ASN ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 976 ASN ** L 670 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 953 HIS ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4507 r_free = 0.4507 target = 0.195784 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.151937 restraints weight = 140993.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.4099 r_free = 0.4099 target = 0.156696 restraints weight = 94161.961| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.4139 r_free = 0.4139 target = 0.160277 restraints weight = 69315.597| |-----------------------------------------------------------------------------| r_work (final): 0.4112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6997 moved from start: 0.3695 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 78324 Z= 0.301 Angle : 0.853 15.940 105672 Z= 0.438 Chirality : 0.047 0.286 12144 Planarity : 0.005 0.079 13284 Dihedral : 6.288 74.027 10284 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 29.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.53 % Favored : 85.47 % Rotamer: Outliers : 0.10 % Allowed : 0.32 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -2.48 (0.09), residues: 9528 helix: -0.13 (0.08), residues: 4224 sheet: -3.07 (0.13), residues: 1248 loop : -2.82 (0.10), residues: 4056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP G 239 HIS 0.018 0.001 HIS J 216 PHE 0.040 0.001 PHE G 249 TYR 0.056 0.002 TYR J 858 ARG 0.024 0.001 ARG J 362 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 35912.59 seconds wall clock time: 623 minutes 51.65 seconds (37431.65 seconds total)