Starting phenix.real_space_refine on Tue Feb 13 14:46:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7b9v_12106/02_2024/7b9v_12106_updated.pdb" } resolution = 2.8 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= 0.011 sd= 1.810 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: 8 Type Number sf(0) Gaussians K 1 8.98 5 Zn 8 6.06 5 P 552 5.49 5 Mg 6 5.21 5 S 388 5.16 5 C 67397 2.51 5 N 18746 2.21 5 O 22007 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 619": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 982": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1880": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1989": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 677": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 698": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1779": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 254": "OD1" <-> "OD2" Residue "o TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 277": "OD1" <-> "OD2" Residue "o PHE 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 109105 Number of models: 1 Model: "" Number of chains: 58 Chain: "2" Number of atoms: 4120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 4120 Inner-chain residues flagged as termini: ['pdbres=" U 2 54 "', 'pdbres=" U 2 138 "'] Classifications: {'RNA': 196} Modifications used: {'5*END': 2, 'rna2p_pur': 9, 'rna2p_pyr': 22, 'rna3p_pur': 73, 'rna3p_pyr': 92} Link IDs: {'rna2p': 31, 'rna3p': 164} Chain breaks: 6 Chain: "5" Number of atoms: 3777 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 3777 Classifications: {'RNA': 178} Modifications used: {'5*END': 1, 'rna2p_pur': 15, 'rna2p_pyr': 10, 'rna3p_pur': 74, 'rna3p_pyr': 79} Link IDs: {'rna2p': 25, 'rna3p': 152} Chain: "6" Number of atoms: 2170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 2170 Classifications: {'RNA': 102} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 15, 'rna3p_pur': 44, 'rna3p_pyr': 33} Link IDs: {'rna2p': 25, 'rna3p': 76} Chain: "A" Number of atoms: 18036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2191, 18036 Classifications: {'peptide': 2191} Link IDs: {'PCIS': 4, 'PTRANS': 108, 'TRANS': 2078} Chain breaks: 2 Chain: "B" Number of atoms: 13675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1707, 13675 Classifications: {'peptide': 1707} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 71, 'TRANS': 1635} Chain breaks: 1 Chain: "C" Number of atoms: 7139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 898, 7139 Classifications: {'peptide': 898} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 50, 'TRANS': 847} Chain breaks: 4 Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 29 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ASN:plan1': 2, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "D" Number of atoms: 1547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 1547 Classifications: {'peptide': 194} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 7, 'TRANS': 186} Chain breaks: 3 Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'UNK:plan-1': 17} Unresolved non-hydrogen planarities: 17 Chain: "E" Number of atoms: 304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 304 Classifications: {'RNA': 14} Modifications used: {'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 6, 'rna3p_pyr': 2} Link IDs: {'rna2p': 6, 'rna3p': 7} Chain: "F" Number of atoms: 505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 505 Classifications: {'peptide': 64} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 1, 'TRANS': 62} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'UNK:plan-1': 10} Unresolved non-hydrogen planarities: 10 Chain: "G" Number of atoms: 1090 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1090 Classifications: {'peptide': 138} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 1, 'TRANS': 136} Chain breaks: 4 Unresolved non-hydrogen bonds: 83 Unresolved non-hydrogen angles: 114 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'ASN:plan1': 1, 'TYR:plan': 1, 'UNK:plan-1': 11, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 49 Chain: "H" Number of atoms: 3705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 453, 3705 Classifications: {'peptide': 453} Link IDs: {'PTRANS': 7, 'TRANS': 445} Chain breaks: 1 Chain: "I" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 1068 Classifications: {'RNA': 55} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 10, 'rna3p_pur': 20, 'rna3p_pyr': 19} Link IDs: {'rna2p': 16, 'rna3p': 38} Chain breaks: 1 Unresolved non-hydrogen bonds: 106 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 102 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {' G%rna3p_pur:plan2': 1, ' C%rna3p_pyr:plan': 3, ' A%rna3p_pur:plan2': 4, ' U%rna3p_pyr:plan': 2, ' C%rna3p_pyr:plan2': 3, ' G%rna3p_pur:plan': 1, ' A%rna3p_pur:plan': 4} Unresolved non-hydrogen planarities: 107 Chain: "J" Number of atoms: 2926 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2926 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 356} Chain breaks: 1 Chain: "K" Number of atoms: 1455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1455 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 13, 'TRANS': 168} Chain breaks: 4 Chain: "L" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1283 Classifications: {'peptide': 156} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain: "M" Number of atoms: 2048 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 2048 Classifications: {'peptide': 255} Link IDs: {'PTRANS': 10, 'TRANS': 244} Chain: "N" Number of atoms: 2092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2092 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 11, 'TRANS': 252} Chain breaks: 3 Chain: "O" Number of atoms: 2143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2143 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 9, 'TRANS': 270} Chain breaks: 3 Unresolved non-hydrogen bonds: 149 Unresolved non-hydrogen angles: 202 Unresolved non-hydrogen dihedrals: 102 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 9, 'UNK:plan-1': 24, 'HIS:plan': 2, 'PHE:plan': 1, 'GLU:plan': 4, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 91 Chain: "P" Number of atoms: 607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 607 Classifications: {'peptide': 74} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain breaks: 2 Chain: "Q" Number of atoms: 4959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 624, 4959 Classifications: {'peptide': 624} Link IDs: {'PTRANS': 26, 'TRANS': 597} Chain breaks: 2 Chain: "R" Number of atoms: 555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 555 Classifications: {'peptide': 81} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 76 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 2, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1, 'GLU:plan': 8, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 60 Chain: "S" Number of atoms: 4170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4170 Classifications: {'peptide': 549} Incomplete info: {'truncation_to_alanine': 137} Link IDs: {'PTRANS': 9, 'TRANS': 539} Chain breaks: 11 Unresolved non-hydrogen bonds: 569 Unresolved non-hydrogen angles: 724 Unresolved non-hydrogen dihedrals: 480 Unresolved non-hydrogen chiralities: 43 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 9, 'ASN:plan1': 4, 'TRP:plan': 3, 'ASP:plan': 7, 'PHE:plan': 9, 'GLU:plan': 22, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 351 Chain: "T" Number of atoms: 5387 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5387 Classifications: {'peptide': 720} Incomplete info: {'truncation_to_alanine': 158} Link IDs: {'PTRANS': 22, 'TRANS': 697} Chain breaks: 13 Unresolved non-hydrogen bonds: 639 Unresolved non-hydrogen angles: 819 Unresolved non-hydrogen dihedrals: 558 Unresolved non-hydrogen chiralities: 49 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 8, 'ASP:plan': 9, 'PHE:plan': 9, 'GLU:plan': 20, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 375 Chain: "W" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1734 Classifications: {'peptide': 214} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 204} Chain breaks: 1 Chain: "X" Number of atoms: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 355 Classifications: {'peptide': 71} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'TRANS': 70} Chain breaks: 2 Unresolved non-hydrogen bonds: 142 Unresolved non-hydrogen angles: 213 Unresolved non-hydrogen dihedrals: 71 Planarities with less than four sites: {'UNK:plan-1': 71} Unresolved non-hydrogen planarities: 71 Chain: "Y" Number of atoms: 713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 713 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 86} Chain: "Z" Number of atoms: 446 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 446 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 1, 'TRANS': 53} Chain breaks: 1 Chain: "a" Number of atoms: 1132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1132 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 7, 'TRANS': 130} Chain breaks: 2 Chain: "b" Number of atoms: 752 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 752 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Chain breaks: 1 Chain: "c" Number of atoms: 293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 293 Classifications: {'peptide': 37} Link IDs: {'PTRANS': 1, 'TRANS': 35} Chain breaks: 1 Chain: "d" Number of atoms: 633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 633 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "e" Number of atoms: 606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 606 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 5, 'TRANS': 71} Chain breaks: 1 Chain: "f" Number of atoms: 601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 601 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "g" Number of atoms: 557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 557 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain: "h" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 819 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "j" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 795 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "k" Number of atoms: 830 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 830 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain breaks: 1 Chain: "l" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 819 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "m" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 795 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "n" Number of atoms: 633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 633 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "o" Number of atoms: 2673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 330, 2673 Classifications: {'peptide': 330} Link IDs: {'PTRANS': 18, 'TRANS': 311} Chain breaks: 2 Chain: "p" Number of atoms: 606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 606 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 5, 'TRANS': 71} Chain breaks: 1 Chain: "q" Number of atoms: 601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 601 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "r" Number of atoms: 557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 557 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain: "s" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 426 Classifications: {'peptide': 61} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain breaks: 1 Unresolved non-hydrogen bonds: 95 Unresolved non-hydrogen angles: 128 Unresolved non-hydrogen dihedrals: 71 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 3, 'ASN:plan1': 3, 'ASP:plan': 3, 'GLU:plan': 4, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 74 Chain: "t" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 794 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASN:plan1': 3, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "u" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 856 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 7, 'TRANS': 109} Chain breaks: 1 Unresolved non-hydrogen bonds: 68 Unresolved non-hydrogen angles: 85 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ASN:plan1': 4, 'ARG:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 35 Chain: "v" Number of atoms: 827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 827 Classifications: {'peptide': 113} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 106} Chain breaks: 1 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 81 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "w" Number of atoms: 3405 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3405 Classifications: {'peptide': 438} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 20, 'TRANS': 417} Chain breaks: 5 Unresolved non-hydrogen bonds: 68 Unresolved non-hydrogen angles: 85 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ASN:plan1': 4, 'ARG:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 35 Chain: "y" Number of atoms: 1003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1003 Classifications: {'peptide': 134} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'TRANS': 133} Chain breaks: 4 Unresolved non-hydrogen bonds: 126 Unresolved non-hydrogen angles: 153 Unresolved non-hydrogen dihedrals: 104 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 4, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 65 Chain: "6" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Unusual residues: {' K': 1, ' MG': 5} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "A" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'KGN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 49327 SG CYS D 51 149.809 133.147 131.169 1.00104.52 S ATOM 49350 SG CYS D 54 152.601 131.590 133.184 1.00108.73 S ATOM 49639 SG CYS D 88 152.667 135.265 132.680 1.00103.55 S ATOM 49663 SG CYS D 91 153.562 133.065 129.946 1.00106.56 S ATOM 62397 SG CYS L 104 208.439 196.897 113.315 1.00 77.20 S ATOM 62403 SG CYS L 105 205.291 196.645 115.611 1.00 76.82 S ATOM 62428 SG CYS L 108 207.983 194.084 115.667 1.00 77.85 S ATOM 62742 SG CYS L 148 205.592 194.629 112.532 1.00 75.93 S ATOM 62397 SG CYS L 104 208.439 196.897 113.315 1.00 77.20 S ATOM 62531 SG CYS L 122 211.030 193.854 113.419 1.00 80.12 S ATOM 62752 SG CYS L 150 210.063 195.185 110.111 1.00 77.88 S ATOM 62773 SG CYS L 153 211.956 197.332 112.505 1.00 80.52 S ATOM 62428 SG CYS L 108 207.983 194.084 115.667 1.00 77.85 S ATOM 62517 SG CYS L 120 210.202 190.974 115.657 1.00 79.67 S ATOM 62531 SG CYS L 122 211.030 193.854 113.419 1.00 80.12 S ATOM 62719 SG CYS L 145 207.966 191.396 112.831 1.00 77.78 S ATOM 63367 SG CYS M 73 201.575 171.454 102.518 1.00 76.72 S ATOM 63429 SG CYS M 81 200.187 174.241 100.405 1.00 79.13 S ATOM 63469 SG CYS M 87 203.302 174.792 102.604 1.00 82.35 S ATOM 65058 SG CYS N 34 203.857 158.207 129.034 1.00 81.95 S ATOM 65081 SG CYS N 37 202.146 157.332 132.023 1.00 83.84 S ATOM 65280 SG CYS N 61 205.890 158.712 132.475 1.00 84.49 S ATOM 65304 SG CYS N 64 205.442 155.532 131.197 1.00 86.59 S ATOM 64900 SG CYS N 13 219.100 160.932 122.122 1.00 99.21 S ATOM 64924 SG CYS N 16 216.430 163.104 120.825 1.00 97.28 S ATOM 65358 SG CYS N 71 215.881 160.929 123.812 1.00 92.05 S ATOM 65379 SG CYS N 74 215.794 159.222 120.463 1.00 91.85 S ATOM 89916 SG CYS c 122 163.061 230.525 143.303 1.00146.14 S ATOM 89941 SG CYS c 125 161.642 231.764 139.971 1.00137.42 S ATOM 90014 SG CYS c 135 164.032 228.831 139.986 1.00110.13 S Time building chain proxies: 37.62, per 1000 atoms: 0.34 Number of scatterers: 109105 At special positions: 0 Unit cell: (309.15, 308.005, 280.525, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 8 29.99 K 1 19.00 S 388 16.00 P 552 15.00 Mg 6 11.99 O 22007 8.00 N 18746 7.00 C 67397 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: 27.35 Conformation dependent library (CDL) restraints added in 11.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1001 " pdb="ZN ZN D1001 " - pdb=" SG CYS D 54 " pdb="ZN ZN D1001 " - pdb=" SG CYS D 91 " pdb="ZN ZN D1001 " - pdb=" SG CYS D 88 " pdb="ZN ZN D1001 " - pdb=" SG CYS D 51 " pdb=" ZN L1000 " pdb="ZN ZN L1000 " - pdb=" SG CYS L 148 " pdb="ZN ZN L1000 " - pdb=" SG CYS L 104 " pdb="ZN ZN L1000 " - pdb=" SG CYS L 105 " pdb="ZN ZN L1000 " - pdb=" SG CYS L 108 " pdb=" ZN L1001 " pdb="ZN ZN L1001 " - pdb=" SG CYS L 153 " pdb="ZN ZN L1001 " - pdb=" SG CYS L 122 " pdb="ZN ZN L1001 " - pdb=" SG CYS L 150 " pdb="ZN ZN L1001 " - pdb=" SG CYS L 104 " pdb=" ZN L1002 " pdb="ZN ZN L1002 " - pdb=" SG CYS L 120 " pdb="ZN ZN L1002 " - pdb=" SG CYS L 108 " pdb="ZN ZN L1002 " - pdb=" SG CYS L 122 " pdb="ZN ZN L1002 " - pdb=" SG CYS L 145 " pdb=" ZN M1000 " pdb="ZN ZN M1000 " - pdb=" NE2 HIS M 91 " pdb="ZN ZN M1000 " - pdb=" SG CYS M 81 " pdb="ZN ZN M1000 " - pdb=" SG CYS M 73 " pdb="ZN ZN M1000 " - pdb=" SG CYS M 87 " pdb=" ZN N 401 " pdb="ZN ZN N 401 " - pdb=" SG CYS N 64 " pdb="ZN ZN N 401 " - pdb=" SG CYS N 37 " pdb="ZN ZN N 401 " - pdb=" SG CYS N 34 " pdb="ZN ZN N 401 " - pdb=" SG CYS N 61 " pdb=" ZN N 402 " pdb="ZN ZN N 402 " - pdb=" SG CYS N 16 " pdb="ZN ZN N 402 " - pdb=" SG CYS N 74 " pdb="ZN ZN N 402 " - pdb=" SG CYS N 13 " pdb="ZN ZN N 402 " - pdb=" SG CYS N 71 " pdb=" ZN c 400 " pdb="ZN ZN c 400 " - pdb=" NE2 HIS c 130 " pdb="ZN ZN c 400 " - pdb=" SG CYS c 125 " pdb="ZN ZN c 400 " - pdb=" SG CYS c 135 " pdb="ZN ZN c 400 " - pdb=" SG CYS c 122 " Number of angles added : 42 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23592 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 463 helices and 101 sheets defined 52.8% alpha, 14.8% beta 149 base pairs and 253 stacking pairs defined. Time for finding SS restraints: 78.12 Creating SS restraints... Processing helix chain 'A' and resid 135 through 147 removed outlier: 4.004A pdb=" N LEU A 139 " --> pdb=" O PRO A 135 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SER A 147 " --> pdb=" O ILE A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 169 removed outlier: 3.564A pdb=" N LEU A 165 " --> pdb=" O PHE A 161 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N LYS A 166 " --> pdb=" O LEU A 162 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N TYR A 167 " --> pdb=" O GLY A 163 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 168 " --> pdb=" O ALA A 164 " (cutoff:3.500A) Proline residue: A 169 - end of helix Processing helix chain 'A' and resid 170 through 179 removed outlier: 3.533A pdb=" N MET A 179 " --> pdb=" O LEU A 175 " (cutoff:3.500A) Processing helix chain 'A' and resid 209 through 231 Processing helix chain 'A' and resid 253 through 259 removed outlier: 5.516A pdb=" N ASN A 257 " --> pdb=" O GLN A 253 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE A 258 " --> pdb=" O HIS A 254 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N GLU A 259 " --> pdb=" O ILE A 255 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 253 through 259' Processing helix chain 'A' and resid 304 through 316 removed outlier: 3.747A pdb=" N THR A 316 " --> pdb=" O TYR A 312 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 329 removed outlier: 4.902A pdb=" N TYR A 328 " --> pdb=" O ASP A 324 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N TYR A 329 " --> pdb=" O LYS A 325 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 324 through 329' Processing helix chain 'A' and resid 332 through 343 Processing helix chain 'A' and resid 369 through 374 removed outlier: 5.805A pdb=" N ILE A 374 " --> pdb=" O ILE A 370 " (cutoff:3.500A) Processing helix chain 'A' and resid 380 through 388 Proline residue: A 388 - end of helix Processing helix chain 'A' and resid 472 through 483 removed outlier: 3.701A pdb=" N HIS A 481 " --> pdb=" O MET A 477 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER A 482 " --> pdb=" O SER A 478 " (cutoff:3.500A) Proline residue: A 483 - end of helix Processing helix chain 'A' and resid 484 through 489 removed outlier: 7.806A pdb=" N ARG A 488 " --> pdb=" O PHE A 484 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N THR A 489 " --> pdb=" O PRO A 485 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 484 through 489' Processing helix chain 'A' and resid 495 through 500 removed outlier: 3.608A pdb=" N VAL A 499 " --> pdb=" O ARG A 495 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N ALA A 500 " --> pdb=" O ALA A 496 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 495 through 500' Processing helix chain 'A' and resid 502 through 509 removed outlier: 3.898A pdb=" N PHE A 506 " --> pdb=" O ALA A 502 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLN A 508 " --> pdb=" O LYS A 504 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N HIS A 509 " --> pdb=" O TRP A 505 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 536 removed outlier: 3.663A pdb=" N HIS A 535 " --> pdb=" O LEU A 531 " (cutoff:3.500A) Proline residue: A 536 - end of helix Processing helix chain 'A' and resid 546 through 555 removed outlier: 4.204A pdb=" N THR A 554 " --> pdb=" O SER A 550 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N LYS A 555 " --> pdb=" O LEU A 551 " (cutoff:3.500A) Processing helix chain 'A' and resid 563 through 587 Processing helix chain 'A' and resid 606 through 614 Processing helix chain 'A' and resid 616 through 642 Processing helix chain 'A' and resid 645 through 660 Processing helix chain 'A' and resid 665 through 671 removed outlier: 4.766A pdb=" N TYR A 669 " --> pdb=" O GLY A 665 " (cutoff:3.500A) Processing helix chain 'A' and resid 672 through 692 removed outlier: 4.413A pdb=" N GLN A 676 " --> pdb=" O LYS A 672 " (cutoff:3.500A) Processing helix chain 'A' and resid 705 through 710 Processing helix chain 'A' and resid 713 through 734 removed outlier: 3.794A pdb=" N GLY A 717 " --> pdb=" O ASN A 713 " (cutoff:3.500A) Proline residue: A 720 - end of helix Processing helix chain 'A' and resid 746 through 770 removed outlier: 5.183A pdb=" N ASP A 751 " --> pdb=" O LYS A 747 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ALA A 752 " --> pdb=" O GLN A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 776 through 796 removed outlier: 4.616A pdb=" N ARG A 780 " --> pdb=" O GLN A 776 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN A 784 " --> pdb=" O ARG A 780 " (cutoff:3.500A) Processing helix chain 'A' and resid 805 through 837 Processing helix chain 'A' and resid 841 through 871 removed outlier: 3.856A pdb=" N LYS A 846 " --> pdb=" O LYS A 842 " (cutoff:3.500A) Processing helix chain 'A' and resid 875 through 894 Processing helix chain 'A' and resid 907 through 924 removed outlier: 4.217A pdb=" N VAL A 922 " --> pdb=" O ASP A 918 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N TYR A 923 " --> pdb=" O LEU A 919 " (cutoff:3.500A) Processing helix chain 'A' and resid 930 through 947 removed outlier: 3.583A pdb=" N LEU A 937 " --> pdb=" O GLU A 933 " (cutoff:3.500A) Proline residue: A 947 - end of helix Processing helix chain 'A' and resid 948 through 960 Processing helix chain 'A' and resid 986 through 1007 removed outlier: 3.752A pdb=" N THR A 991 " --> pdb=" O LEU A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1035 Processing helix chain 'A' and resid 1056 through 1061 removed outlier: 3.831A pdb=" N ILE A1061 " --> pdb=" O MET A1057 " (cutoff:3.500A) Processing helix chain 'A' and resid 1062 through 1074 removed outlier: 3.935A pdb=" N LEU A1072 " --> pdb=" O ARG A1068 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILE A1073 " --> pdb=" O LEU A1069 " (cutoff:3.500A) Processing helix chain 'A' and resid 1075 through 1088 removed outlier: 3.559A pdb=" N ASN A1087 " --> pdb=" O THR A1083 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL A1088 " --> pdb=" O ALA A1084 " (cutoff:3.500A) Processing helix chain 'A' and resid 1109 through 1127 Processing helix chain 'A' and resid 1128 through 1136 Processing helix chain 'A' and resid 1149 through 1156 removed outlier: 3.543A pdb=" N ALA A1155 " --> pdb=" O GLU A1151 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N HIS A1156 " --> pdb=" O VAL A1152 " (cutoff:3.500A) Processing helix chain 'A' and resid 1175 through 1190 Processing helix chain 'A' and resid 1216 through 1235 removed outlier: 3.805A pdb=" N SER A1232 " --> pdb=" O TRP A1228 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ARG A1233 " --> pdb=" O GLU A1229 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N VAL A1234 " --> pdb=" O ILE A1230 " (cutoff:3.500A) Proline residue: A1235 - end of helix Processing helix chain 'A' and resid 1242 through 1247 removed outlier: 3.606A pdb=" N ALA A1246 " --> pdb=" O LYS A1242 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N PHE A1247 " --> pdb=" O TRP A1243 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1242 through 1247' Processing helix chain 'A' and resid 1271 through 1276 removed outlier: 5.704A pdb=" N GLU A1276 " --> pdb=" O ARG A1272 " (cutoff:3.500A) Processing helix chain 'A' and resid 1305 through 1324 removed outlier: 4.641A pdb=" N GLY A1324 " --> pdb=" O LEU A1320 " (cutoff:3.500A) Processing helix chain 'A' and resid 1327 through 1347 Processing helix chain 'A' and resid 1348 through 1354 removed outlier: 4.459A pdb=" N ALA A1352 " --> pdb=" O GLU A1348 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N THR A1353 " --> pdb=" O ALA A1349 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N GLU A1354 " --> pdb=" O ILE A1350 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1348 through 1354' Processing helix chain 'A' and resid 1355 through 1376 removed outlier: 3.561A pdb=" N VAL A1371 " --> pdb=" O ILE A1367 " (cutoff:3.500A) Processing helix chain 'A' and resid 1379 through 1384 removed outlier: 4.053A pdb=" N PHE A1383 " --> pdb=" O MET A1379 " (cutoff:3.500A) Proline residue: A1384 - end of helix No H-bonds generated for 'chain 'A' and resid 1379 through 1384' Processing helix chain 'A' and resid 1411 through 1418 Processing helix chain 'A' and resid 1439 through 1445 removed outlier: 4.526A pdb=" N TYR A1443 " --> pdb=" O THR A1439 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE A1444 " --> pdb=" O ILE A1440 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N THR A1445 " --> pdb=" O PHE A1441 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1439 through 1445' Processing helix chain 'A' and resid 1446 through 1472 Processing helix chain 'A' and resid 1476 through 1481 Processing helix chain 'A' and resid 1490 through 1496 removed outlier: 4.489A pdb=" N LEU A1494 " --> pdb=" O ARG A1490 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N PHE A1495 " --> pdb=" O ILE A1491 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN A1496 " --> pdb=" O SER A1492 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1490 through 1496' Processing helix chain 'A' and resid 1498 through 1506 removed outlier: 5.075A pdb=" N TYR A1504 " --> pdb=" O HIS A1500 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ASP A1505 " --> pdb=" O THR A1501 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ARG A1506 " --> pdb=" O LEU A1502 " (cutoff:3.500A) Processing helix chain 'A' and resid 1507 through 1519 removed outlier: 4.799A pdb=" N GLN A1516 " --> pdb=" O ARG A1512 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N TYR A1517 " --> pdb=" O GLU A1513 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER A1518 " --> pdb=" O PHE A1514 " (cutoff:3.500A) Processing helix chain 'A' and resid 1539 through 1551 removed outlier: 4.283A pdb=" N ARG A1543 " --> pdb=" O LEU A1539 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N THR A1544 " --> pdb=" O ASN A1540 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLY A1551 " --> pdb=" O ILE A1547 " (cutoff:3.500A) Processing helix chain 'A' and resid 1552 through 1561 removed outlier: 3.918A pdb=" N HIS A1559 " --> pdb=" O THR A1555 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N THR A1560 " --> pdb=" O ILE A1556 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N LEU A1561 " --> pdb=" O LEU A1557 " (cutoff:3.500A) Processing helix chain 'A' and resid 1580 through 1585 removed outlier: 3.642A pdb=" N SER A1584 " --> pdb=" O GLY A1580 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N MET A1585 " --> pdb=" O PHE A1581 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1580 through 1585' Processing helix chain 'A' and resid 1586 through 1592 Processing helix chain 'A' and resid 1602 through 1611 Processing helix chain 'A' and resid 1640 through 1650 Processing helix chain 'A' and resid 1652 through 1677 removed outlier: 3.717A pdb=" N GLY A1671 " --> pdb=" O GLN A1667 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU A1672 " --> pdb=" O ILE A1668 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ASP A1674 " --> pdb=" O ASP A1670 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VAL A1675 " --> pdb=" O GLY A1671 " (cutoff:3.500A) Processing helix chain 'A' and resid 1747 through 1762 removed outlier: 3.878A pdb=" N THR A1761 " --> pdb=" O LEU A1757 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP A1762 " --> pdb=" O ASP A1758 " (cutoff:3.500A) Processing helix chain 'A' and resid 1793 through 1808 removed outlier: 3.622A pdb=" N LEU A1797 " --> pdb=" O GLY A1793 " (cutoff:3.500A) Processing helix chain 'A' and resid 1809 through 1824 Processing helix chain 'A' and resid 1839 through 1845 removed outlier: 4.729A pdb=" N LEU A1843 " --> pdb=" O ASN A1839 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N PHE A1844 " --> pdb=" O TYR A1840 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ASN A1845 " --> pdb=" O ALA A1841 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1839 through 1845' Processing helix chain 'A' and resid 1895 through 1900 removed outlier: 4.615A pdb=" N TRP A1899 " --> pdb=" O HIS A1895 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ALA A1900 " --> pdb=" O THR A1896 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1895 through 1900' Processing helix chain 'A' and resid 1904 through 1925 removed outlier: 3.559A pdb=" N LEU A1908 " --> pdb=" O ARG A1904 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS A1910 " --> pdb=" O SER A1906 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU A1924 " --> pdb=" O LEU A1920 " (cutoff:3.500A) Proline residue: A1925 - end of helix Processing helix chain 'A' and resid 1937 through 1949 removed outlier: 4.543A pdb=" N LEU A1941 " --> pdb=" O ARG A1937 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ASP A1942 " --> pdb=" O LYS A1938 " (cutoff:3.500A) Proline residue: A1943 - end of helix Processing helix chain 'A' and resid 1964 through 1972 removed outlier: 4.616A pdb=" N ALA A1968 " --> pdb=" O PRO A1964 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N MET A1969 " --> pdb=" O PHE A1965 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N SER A1970 " --> pdb=" O SER A1966 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE A1971 " --> pdb=" O ALA A1967 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N ASP A1972 " --> pdb=" O ALA A1968 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1964 through 1972' Processing helix chain 'A' and resid 1973 through 1981 removed outlier: 3.829A pdb=" N ALA A1981 " --> pdb=" O VAL A1977 " (cutoff:3.500A) Processing helix chain 'A' and resid 1994 through 1999 removed outlier: 4.698A pdb=" N ARG A1998 " --> pdb=" O ASP A1994 " (cutoff:3.500A) Processing helix chain 'A' and resid 2000 through 2018 Processing helix chain 'A' and resid 2019 through 2028 removed outlier: 4.201A pdb=" N SER A2028 " --> pdb=" O MET A2024 " (cutoff:3.500A) Processing helix chain 'A' and resid 2044 through 2068 Processing helix chain 'A' and resid 2075 through 2085 Processing helix chain 'A' and resid 2151 through 2169 removed outlier: 3.538A pdb=" N SER A2155 " --> pdb=" O GLU A2151 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR A2160 " --> pdb=" O ALA A2156 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LEU A2161 " --> pdb=" O ILE A2157 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU A2162 " --> pdb=" O ALA A2158 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N TYR A2163 " --> pdb=" O ASN A2159 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N LEU A2164 " --> pdb=" O THR A2160 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ARG A2165 " --> pdb=" O LEU A2161 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU A2166 " --> pdb=" O LEU A2162 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LYS A2167 " --> pdb=" O TYR A2163 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N ASN A2168 " --> pdb=" O LEU A2164 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ILE A2169 " --> pdb=" O ARG A2165 " (cutoff:3.500A) Processing helix chain 'A' and resid 2186 through 2197 Processing helix chain 'A' and resid 2270 through 2281 Processing helix chain 'A' and resid 2308 through 2319 removed outlier: 3.974A pdb=" N LYS A2319 " --> pdb=" O GLY A2315 " (cutoff:3.500A) Processing helix chain 'A' and resid 2362 through 2367 removed outlier: 5.299A pdb=" N ASN A2367 " --> pdb=" O GLY A2363 " (cutoff:3.500A) Processing helix chain 'A' and resid 2384 through 2389 Proline residue: A2389 - end of helix Processing helix chain 'A' and resid 2390 through 2395 Processing helix chain 'A' and resid 1195 through 1200 removed outlier: 4.095A pdb=" N SER A1198 " --> pdb=" O PHE A1195 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N GLY A1200 " --> pdb=" O ASN A1197 " (cutoff:3.500A) Processing helix chain 'A' and resid 1687 through 1692 removed outlier: 4.083A pdb=" N SER A1691 " --> pdb=" O PRO A1688 " (cutoff:3.500A) Processing helix chain 'A' and resid 269 through 274 removed outlier: 3.912A pdb=" N GLU A 274 " --> pdb=" O ASP A 269 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 269 through 274' Processing helix chain 'A' and resid 1529 through 1534 removed outlier: 3.951A pdb=" N GLY A1534 " --> pdb=" O ASN A1529 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1529 through 1534' Processing helix chain 'B' and resid 479 through 484 removed outlier: 4.220A pdb=" N LEU B 483 " --> pdb=" O GLU B 479 " (cutoff:3.500A) Proline residue: B 484 - end of helix No H-bonds generated for 'chain 'B' and resid 479 through 484' Processing helix chain 'B' and resid 485 through 492 removed outlier: 4.952A pdb=" N GLU B 489 " --> pdb=" O ASP B 485 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ALA B 490 " --> pdb=" O TRP B 486 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N PHE B 491 " --> pdb=" O CYS B 487 " (cutoff:3.500A) Proline residue: B 492 - end of helix No H-bonds generated for 'chain 'B' and resid 485 through 492' Processing helix chain 'B' and resid 500 through 511 removed outlier: 4.770A pdb=" N HIS B 508 " --> pdb=" O SER B 504 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ALA B 509 " --> pdb=" O LYS B 505 " (cutoff:3.500A) Processing helix chain 'B' and resid 526 through 542 removed outlier: 4.078A pdb=" N ILE B 530 " --> pdb=" O GLY B 526 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N HIS B 541 " --> pdb=" O LYS B 537 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N HIS B 542 " --> pdb=" O ALA B 538 " (cutoff:3.500A) Processing helix chain 'B' and resid 563 through 579 Processing helix chain 'B' and resid 594 through 602 removed outlier: 3.623A pdb=" N GLN B 598 " --> pdb=" O LEU B 594 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASP B 600 " --> pdb=" O ARG B 596 " (cutoff:3.500A) Processing helix chain 'B' and resid 608 through 619 removed outlier: 5.812A pdb=" N SER B 619 " --> pdb=" O THR B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 620 through 629 removed outlier: 5.835A pdb=" N ILE B 624 " --> pdb=" O ASN B 620 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU B 626 " --> pdb=" O LEU B 622 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N LEU B 627 " --> pdb=" O ALA B 623 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N VAL B 628 " --> pdb=" O ILE B 624 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ARG B 629 " --> pdb=" O VAL B 625 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 642 removed outlier: 4.628A pdb=" N ASP B 641 " --> pdb=" O HIS B 637 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ASP B 642 " --> pdb=" O LEU B 638 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 637 through 642' Processing helix chain 'B' and resid 643 through 656 removed outlier: 4.244A pdb=" N LEU B 647 " --> pdb=" O ARG B 643 " (cutoff:3.500A) Processing helix chain 'B' and resid 676 through 685 Processing helix chain 'B' and resid 687 through 692 removed outlier: 5.630A pdb=" N PHE B 692 " --> pdb=" O LYS B 688 " (cutoff:3.500A) Processing helix chain 'B' and resid 714 through 737 Processing helix chain 'B' and resid 746 through 765 removed outlier: 3.584A pdb=" N THR B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER B 751 " --> pdb=" O ARG B 747 " (cutoff:3.500A) Processing helix chain 'B' and resid 774 through 789 removed outlier: 4.024A pdb=" N ILE B 780 " --> pdb=" O GLY B 776 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASN B 787 " --> pdb=" O THR B 783 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL B 788 " --> pdb=" O GLU B 784 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N LEU B 789 " --> pdb=" O ALA B 785 " (cutoff:3.500A) Processing helix chain 'B' and resid 790 through 800 removed outlier: 3.681A pdb=" N LEU B 796 " --> pdb=" O SER B 792 " (cutoff:3.500A) Processing helix chain 'B' and resid 809 through 823 Processing helix chain 'B' and resid 832 through 837 removed outlier: 3.851A pdb=" N TRP B 836 " --> pdb=" O ALA B 832 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 876 removed outlier: 3.837A pdb=" N ARG B 874 " --> pdb=" O GLN B 870 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA B 875 " --> pdb=" O MET B 871 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N GLY B 876 " --> pdb=" O LEU B 872 " (cutoff:3.500A) Processing helix chain 'B' and resid 891 through 904 removed outlier: 3.731A pdb=" N VAL B 895 " --> pdb=" O ASP B 891 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLN B 896 " --> pdb=" O GLN B 892 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N TYR B 897 " --> pdb=" O SER B 893 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN B 904 " --> pdb=" O SER B 900 " (cutoff:3.500A) Processing helix chain 'B' and resid 911 through 927 removed outlier: 4.381A pdb=" N LYS B 915 " --> pdb=" O GLN B 911 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N VAL B 917 " --> pdb=" O VAL B 913 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ASP B 918 " --> pdb=" O SER B 914 " (cutoff:3.500A) Processing helix chain 'B' and resid 931 through 943 removed outlier: 3.738A pdb=" N ALA B 935 " --> pdb=" O CYS B 931 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TYR B 941 " --> pdb=" O ASN B 937 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR B 942 " --> pdb=" O TRP B 938 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N TYR B 943 " --> pdb=" O LEU B 939 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 951 Processing helix chain 'B' and resid 959 through 964 Processing helix chain 'B' and resid 966 through 985 Processing helix chain 'B' and resid 999 through 1009 Processing helix chain 'B' and resid 1011 through 1022 Processing helix chain 'B' and resid 1027 through 1038 removed outlier: 3.566A pdb=" N PHE B1032 " --> pdb=" O GLN B1028 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG B1033 " --> pdb=" O ILE B1029 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N SER B1038 " --> pdb=" O ILE B1034 " (cutoff:3.500A) Processing helix chain 'B' and resid 1047 through 1061 removed outlier: 4.449A pdb=" N ARG B1052 " --> pdb=" O TYR B1048 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N GLU B1053 " --> pdb=" O GLU B1049 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS B1060 " --> pdb=" O GLN B1056 " (cutoff:3.500A) Processing helix chain 'B' and resid 1071 through 1086 removed outlier: 3.594A pdb=" N LYS B1075 " --> pdb=" O ASP B1071 " (cutoff:3.500A) Processing helix chain 'B' and resid 1091 through 1120 removed outlier: 4.764A pdb=" N VAL B1099 " --> pdb=" O ASN B1095 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLY B1106 " --> pdb=" O HIS B1102 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ARG B1107 " --> pdb=" O GLN B1103 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU B1108 " --> pdb=" O ASN B1104 " (cutoff:3.500A) Processing helix chain 'B' and resid 1121 through 1138 Processing helix chain 'B' and resid 1144 through 1150 removed outlier: 4.073A pdb=" N GLN B1148 " --> pdb=" O CYS B1144 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N LYS B1150 " --> pdb=" O LEU B1146 " (cutoff:3.500A) Processing helix chain 'B' and resid 1153 through 1164 removed outlier: 3.679A pdb=" N ILE B1157 " --> pdb=" O PRO B1153 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N THR B1164 " --> pdb=" O LEU B1160 " (cutoff:3.500A) Processing helix chain 'B' and resid 1166 through 1173 removed outlier: 4.347A pdb=" N GLN B1172 " --> pdb=" O GLY B1168 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LEU B1173 " --> pdb=" O ASP B1169 " (cutoff:3.500A) Processing helix chain 'B' and resid 1175 through 1184 Processing helix chain 'B' and resid 1186 through 1197 removed outlier: 3.748A pdb=" N LYS B1190 " --> pdb=" O GLU B1186 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLN B1191 " --> pdb=" O LYS B1187 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASP B1194 " --> pdb=" O LYS B1190 " (cutoff:3.500A) Processing helix chain 'B' and resid 1260 through 1265 removed outlier: 6.310A pdb=" N GLY B1265 " --> pdb=" O PRO B1261 " (cutoff:3.500A) Processing helix chain 'B' and resid 1277 through 1284 Processing helix chain 'B' and resid 1336 through 1343 removed outlier: 3.772A pdb=" N GLU B1341 " --> pdb=" O ASP B1337 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL B1342 " --> pdb=" O ASP B1338 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N PHE B1343 " --> pdb=" O PHE B1339 " (cutoff:3.500A) Processing helix chain 'B' and resid 1349 through 1360 removed outlier: 3.701A pdb=" N GLN B1354 " --> pdb=" O LYS B1350 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL B1355 " --> pdb=" O ILE B1351 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N GLU B1357 " --> pdb=" O SER B1353 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N SER B1358 " --> pdb=" O GLN B1354 " (cutoff:3.500A) Processing helix chain 'B' and resid 1375 through 1391 removed outlier: 3.562A pdb=" N MET B1379 " --> pdb=" O GLY B1375 " (cutoff:3.500A) Processing helix chain 'B' and resid 1401 through 1421 removed outlier: 4.129A pdb=" N SER B1410 " --> pdb=" O ASP B1406 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N SER B1417 " --> pdb=" O ASN B1413 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N HIS B1418 " --> pdb=" O LYS B1414 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N LEU B1419 " --> pdb=" O ARG B1415 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ALA B1420 " --> pdb=" O PHE B1416 " (cutoff:3.500A) Processing helix chain 'B' and resid 1431 through 1442 Processing helix chain 'B' and resid 1448 through 1460 removed outlier: 5.279A pdb=" N ARG B1458 " --> pdb=" O LEU B1454 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N TRP B1459 " --> pdb=" O LEU B1455 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N ARG B1460 " --> pdb=" O SER B1456 " (cutoff:3.500A) Processing helix chain 'B' and resid 1462 through 1468 removed outlier: 3.911A pdb=" N LEU B1468 " --> pdb=" O ASN B1464 " (cutoff:3.500A) Processing helix chain 'B' and resid 1477 through 1482 removed outlier: 4.949A pdb=" N GLN B1481 " --> pdb=" O HIS B1477 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLY B1482 " --> pdb=" O GLU B1478 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1477 through 1482' Processing helix chain 'B' and resid 1483 through 1503 Processing helix chain 'B' and resid 1518 through 1526 Processing helix chain 'B' and resid 1528 through 1533 removed outlier: 5.539A pdb=" N TYR B1533 " --> pdb=" O LYS B1529 " (cutoff:3.500A) Processing helix chain 'B' and resid 1560 through 1578 Processing helix chain 'B' and resid 1587 through 1606 removed outlier: 4.544A pdb=" N GLU B1606 " --> pdb=" O SER B1602 " (cutoff:3.500A) Processing helix chain 'B' and resid 1613 through 1625 removed outlier: 4.119A pdb=" N ILE B1617 " --> pdb=" O GLU B1613 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N VAL B1618 " --> pdb=" O GLU B1614 " (cutoff:3.500A) Proline residue: B1619 - end of helix removed outlier: 5.625A pdb=" N THR B1625 " --> pdb=" O ILE B1621 " (cutoff:3.500A) Processing helix chain 'B' and resid 1626 through 1636 removed outlier: 4.201A pdb=" N ARG B1630 " --> pdb=" O ASP B1626 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ALA B1631 " --> pdb=" O GLY B1627 " (cutoff:3.500A) Proline residue: B1632 - end of helix Processing helix chain 'B' and resid 1645 through 1659 Processing helix chain 'B' and resid 1699 through 1710 removed outlier: 4.802A pdb=" N LEU B1709 " --> pdb=" O GLU B1705 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ALA B1710 " --> pdb=" O MET B1706 " (cutoff:3.500A) Processing helix chain 'B' and resid 1726 through 1738 removed outlier: 4.227A pdb=" N ALA B1730 " --> pdb=" O HIS B1726 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N TYR B1731 " --> pdb=" O ASN B1727 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ILE B1737 " --> pdb=" O LYS B1733 " (cutoff:3.500A) Processing helix chain 'B' and resid 1745 through 1750 removed outlier: 4.403A pdb=" N ILE B1749 " --> pdb=" O TYR B1745 " (cutoff:3.500A) Processing helix chain 'B' and resid 1751 through 1761 Processing helix chain 'B' and resid 1765 through 1777 removed outlier: 4.086A pdb=" N TYR B1775 " --> pdb=" O ASP B1771 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N SER B1776 " --> pdb=" O TRP B1772 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N TYR B1777 " --> pdb=" O PHE B1773 " (cutoff:3.500A) Processing helix chain 'B' and resid 1778 through 1785 removed outlier: 3.724A pdb=" N HIS B1783 " --> pdb=" O TYR B1779 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL B1784 " --> pdb=" O ARG B1780 " (cutoff:3.500A) Processing helix chain 'B' and resid 1795 through 1818 Processing helix chain 'B' and resid 1847 through 1857 Processing helix chain 'B' and resid 1859 through 1870 Processing helix chain 'B' and resid 1875 through 1891 removed outlier: 3.975A pdb=" N ALA B1886 " --> pdb=" O VAL B1882 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N VAL B1887 " --> pdb=" O LEU B1883 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N GLU B1888 " --> pdb=" O SER B1884 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N PHE B1889 " --> pdb=" O THR B1885 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLU B1890 " --> pdb=" O ALA B1886 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N SER B1891 " --> pdb=" O VAL B1887 " (cutoff:3.500A) Processing helix chain 'B' and resid 1897 through 1910 removed outlier: 3.902A pdb=" N LYS B1907 " --> pdb=" O VAL B1903 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARG B1908 " --> pdb=" O LYS B1904 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU B1909 " --> pdb=" O LEU B1905 " (cutoff:3.500A) Proline residue: B1910 - end of helix Processing helix chain 'B' and resid 1921 through 1936 removed outlier: 3.907A pdb=" N LYS B1925 " --> pdb=" O SER B1921 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLN B1931 " --> pdb=" O PHE B1927 " (cutoff:3.500A) Processing helix chain 'B' and resid 1940 through 1969 removed outlier: 4.227A pdb=" N LYS B1953 " --> pdb=" O ASP B1949 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N VAL B1955 " --> pdb=" O LEU B1951 " (cutoff:3.500A) Proline residue: B1956 - end of helix Processing helix chain 'B' and resid 1971 through 1986 removed outlier: 4.598A pdb=" N THR B1975 " --> pdb=" O LEU B1971 " (cutoff:3.500A) Processing helix chain 'B' and resid 1992 through 1998 removed outlier: 4.260A pdb=" N GLN B1996 " --> pdb=" O ASN B1992 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ILE B1997 " --> pdb=" O PRO B1993 " (cutoff:3.500A) Proline residue: B1998 - end of helix No H-bonds generated for 'chain 'B' and resid 1992 through 1998' Processing helix chain 'B' and resid 2001 through 2012 Processing helix chain 'B' and resid 2015 through 2022 Processing helix chain 'B' and resid 2023 through 2032 removed outlier: 4.060A pdb=" N GLU B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N THR B2032 " --> pdb=" O ASP B2028 " (cutoff:3.500A) Processing helix chain 'B' and resid 2034 through 2048 Processing helix chain 'B' and resid 1330 through 1335 removed outlier: 3.873A pdb=" N LEU B1334 " --> pdb=" O THR B1331 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLY B1335 " --> pdb=" O SER B1332 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 114 removed outlier: 3.563A pdb=" N ILE C 113 " --> pdb=" O LEU C 109 " (cutoff:3.500A) Proline residue: C 114 - end of helix No H-bonds generated for 'chain 'C' and resid 109 through 114' Processing helix chain 'C' and resid 119 through 128 removed outlier: 3.611A pdb=" N MET C 123 " --> pdb=" O ASN C 119 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASN C 128 " --> pdb=" O LEU C 124 " (cutoff:3.500A) Processing helix chain 'C' and resid 129 through 134 removed outlier: 3.971A pdb=" N ILE C 133 " --> pdb=" O ILE C 129 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N ILE C 134 " --> pdb=" O PRO C 130 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 129 through 134' Processing helix chain 'C' and resid 145 through 159 removed outlier: 5.314A pdb=" N LYS C 159 " --> pdb=" O ILE C 155 " (cutoff:3.500A) Processing helix chain 'C' and resid 165 through 171 Processing helix chain 'C' and resid 181 through 188 Processing helix chain 'C' and resid 221 through 232 removed outlier: 3.583A pdb=" N THR C 225 " --> pdb=" O PHE C 221 " (cutoff:3.500A) Processing helix chain 'C' and resid 246 through 260 Processing helix chain 'C' and resid 269 through 275 removed outlier: 4.211A pdb=" N LEU C 273 " --> pdb=" O LYS C 269 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE C 274 " --> pdb=" O LEU C 270 " (cutoff:3.500A) Processing helix chain 'C' and resid 280 through 300 removed outlier: 3.882A pdb=" N PHE C 298 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N LYS C 300 " --> pdb=" O ASN C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 323 through 331 Processing helix chain 'C' and resid 332 through 337 removed outlier: 3.675A pdb=" N ILE C 336 " --> pdb=" O TYR C 332 " (cutoff:3.500A) Proline residue: C 337 - end of helix No H-bonds generated for 'chain 'C' and resid 332 through 337' Processing helix chain 'C' and resid 338 through 349 removed outlier: 5.193A pdb=" N ASP C 342 " --> pdb=" O SER C 338 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ASP C 343 " --> pdb=" O SER C 339 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG C 347 " --> pdb=" O ASP C 343 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU C 348 " --> pdb=" O PHE C 344 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N TRP C 349 " --> pdb=" O THR C 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 371 through 390 removed outlier: 3.501A pdb=" N LEU C 378 " --> pdb=" O VAL C 374 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ILE C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) Proline residue: C 380 - end of helix Processing helix chain 'C' and resid 392 through 404 Processing helix chain 'C' and resid 409 through 415 removed outlier: 3.551A pdb=" N GLN C 414 " --> pdb=" O GLN C 410 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N TYR C 415 " --> pdb=" O GLU C 411 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 430 Processing helix chain 'C' and resid 432 through 449 removed outlier: 3.558A pdb=" N TYR C 443 " --> pdb=" O ILE C 439 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N GLN C 444 " --> pdb=" O THR C 440 " (cutoff:3.500A) Proline residue: C 445 - end of helix removed outlier: 3.831A pdb=" N LEU C 448 " --> pdb=" O GLN C 444 " (cutoff:3.500A) Processing helix chain 'C' and resid 450 through 457 Processing helix chain 'C' and resid 503 through 516 removed outlier: 3.800A pdb=" N SER C 507 " --> pdb=" O ASP C 503 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLU C 508 " --> pdb=" O THR C 504 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N SER C 509 " --> pdb=" O SER C 505 " (cutoff:3.500A) Processing helix chain 'C' and resid 567 through 572 removed outlier: 4.674A pdb=" N TYR C 571 " --> pdb=" O ILE C 567 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N ILE C 572 " --> pdb=" O SER C 568 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 567 through 572' Processing helix chain 'C' and resid 582 through 589 Processing helix chain 'C' and resid 614 through 629 Processing helix chain 'C' and resid 648 through 662 Processing helix chain 'C' and resid 716 through 726 removed outlier: 3.901A pdb=" N ARG C 725 " --> pdb=" O GLN C 721 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ASN C 726 " --> pdb=" O ASP C 722 " (cutoff:3.500A) Processing helix chain 'C' and resid 743 through 754 Processing helix chain 'C' and resid 758 through 765 Processing helix chain 'C' and resid 784 through 793 removed outlier: 4.155A pdb=" N TYR C 791 " --> pdb=" O LEU C 787 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N GLU C 793 " --> pdb=" O SER C 789 " (cutoff:3.500A) Processing helix chain 'C' and resid 794 through 806 removed outlier: 4.002A pdb=" N GLY C 806 " --> pdb=" O ALA C 802 " (cutoff:3.500A) Processing helix chain 'C' and resid 833 through 854 removed outlier: 3.673A pdb=" N GLN C 837 " --> pdb=" O VAL C 833 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE C 839 " --> pdb=" O LYS C 835 " (cutoff:3.500A) Proline residue: C 840 - end of helix removed outlier: 4.136A pdb=" N ILE C 854 " --> pdb=" O LEU C 850 " (cutoff:3.500A) Processing helix chain 'C' and resid 872 through 884 removed outlier: 3.515A pdb=" N VAL C 876 " --> pdb=" O LEU C 872 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N ARG C 884 " --> pdb=" O MET C 880 " (cutoff:3.500A) Processing helix chain 'C' and resid 907 through 912 removed outlier: 4.351A pdb=" N ALA C 912 " --> pdb=" O VAL C 908 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 923 Processing helix chain 'C' and resid 958 through 975 removed outlier: 3.595A pdb=" N LEU C 962 " --> pdb=" O PRO C 958 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N SER C 963 " --> pdb=" O ILE C 959 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ARG C 964 " --> pdb=" O ASN C 960 " (cutoff:3.500A) Processing helix chain 'C' and resid 988 through 993 removed outlier: 4.725A pdb=" N TYR C 992 " --> pdb=" O THR C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 994 through 1005 Processing helix chain 'D' and resid 16 through 31 removed outlier: 3.759A pdb=" N LYS D 29 " --> pdb=" O ARG D 25 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS D 30 " --> pdb=" O LYS D 26 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU D 31 " --> pdb=" O MET D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 133 through 151 Processing helix chain 'D' and resid 161 through 201 removed outlier: 4.200A pdb=" N ASP D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLU D 181 " --> pdb=" O GLN D 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 11 removed outlier: 4.735A pdb=" N LEU F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LYS F 10 " --> pdb=" O LEU F 6 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N SER F 11 " --> pdb=" O ASN F 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 5 through 11' Processing helix chain 'F' and resid 16 through 55 Processing helix chain 'G' and resid 3 through 10 removed outlier: 3.529A pdb=" N SER G 10 " --> pdb=" O ASP G 6 " (cutoff:3.500A) Processing helix chain 'G' and resid 11 through 24 Processing helix chain 'G' and resid 28 through 33 removed outlier: 4.416A pdb=" N TYR G 32 " --> pdb=" O ASP G 28 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N GLN G 33 " --> pdb=" O TYR G 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 28 through 33' Processing helix chain 'G' and resid 43 through 66 removed outlier: 3.567A pdb=" N ARG G 64 " --> pdb=" O GLN G 60 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N TYR G 66 " --> pdb=" O SER G 62 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 98 Processing helix chain 'G' and resid 175 through 191 removed outlier: 3.572A pdb=" N PHE G 179 " --> pdb=" O ALA G 175 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER G 185 " --> pdb=" O ALA G 181 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N ILE G 186 " --> pdb=" O ASN G 182 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU G 187 " --> pdb=" O TRP G 183 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA G 189 " --> pdb=" O SER G 185 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N TYR G 191 " --> pdb=" O LEU G 187 " (cutoff:3.500A) Processing helix chain 'G' and resid 214 through 231 removed outlier: 3.799A pdb=" N HIS G 219 " --> pdb=" O ALA G 215 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TRP G 220 " --> pdb=" O ASP G 216 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ASP G 231 " --> pdb=" O LYS G 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 29 removed outlier: 3.684A pdb=" N GLN H 14 " --> pdb=" O ASP H 10 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE H 21 " --> pdb=" O ASN H 17 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N SER H 26 " --> pdb=" O ARG H 22 " (cutoff:3.500A) Proline residue: H 27 - end of helix Processing helix chain 'H' and resid 36 through 47 removed outlier: 3.908A pdb=" N PHE H 45 " --> pdb=" O HIS H 41 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN H 46 " --> pdb=" O ARG H 42 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N VAL H 47 " --> pdb=" O ASP H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 48 through 53 Processing helix chain 'H' and resid 54 through 66 Processing helix chain 'H' and resid 72 through 87 removed outlier: 3.733A pdb=" N LEU H 76 " --> pdb=" O LEU H 72 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ASP H 86 " --> pdb=" O LEU H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 88 through 109 removed outlier: 4.246A pdb=" N LYS H 96 " --> pdb=" O GLU H 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 128 removed outlier: 4.620A pdb=" N ASP H 128 " --> pdb=" O LEU H 124 " (cutoff:3.500A) Processing helix chain 'H' and resid 131 through 146 removed outlier: 4.031A pdb=" N ILE H 135 " --> pdb=" O HIS H 131 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS H 145 " --> pdb=" O LEU H 141 " (cutoff:3.500A) Processing helix chain 'H' and resid 147 through 158 removed outlier: 3.537A pdb=" N VAL H 151 " --> pdb=" O SER H 147 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA H 153 " --> pdb=" O ARG H 149 " (cutoff:3.500A) Processing helix chain 'H' and resid 159 through 166 Processing helix chain 'H' and resid 167 through 183 removed outlier: 4.136A pdb=" N MET H 172 " --> pdb=" O LYS H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 187 through 204 Processing helix chain 'H' and resid 212 through 220 removed outlier: 4.799A pdb=" N ASP H 216 " --> pdb=" O LEU H 212 " (cutoff:3.500A) Proline residue: H 217 - end of helix Processing helix chain 'H' and resid 247 through 263 Processing helix chain 'H' and resid 288 through 303 removed outlier: 3.566A pdb=" N SER H 302 " --> pdb=" O VAL H 298 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N LEU H 303 " --> pdb=" O LEU H 299 " (cutoff:3.500A) Processing helix chain 'H' and resid 304 through 316 removed outlier: 3.775A pdb=" N LEU H 315 " --> pdb=" O LYS H 311 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LYS H 316 " --> pdb=" O LEU H 312 " (cutoff:3.500A) Processing helix chain 'H' and resid 319 through 336 removed outlier: 4.645A pdb=" N LYS H 323 " --> pdb=" O ASN H 319 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N SER H 324 " --> pdb=" O ASN H 320 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU H 336 " --> pdb=" O SER H 332 " (cutoff:3.500A) Processing helix chain 'H' and resid 340 through 355 removed outlier: 3.720A pdb=" N SER H 344 " --> pdb=" O SER H 340 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS H 354 " --> pdb=" O MET H 350 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ARG H 355 " --> pdb=" O ILE H 351 " (cutoff:3.500A) Processing helix chain 'H' and resid 356 through 371 Processing helix chain 'H' and resid 372 through 377 removed outlier: 4.095A pdb=" N TYR H 376 " --> pdb=" O ASP H 372 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N GLU H 377 " --> pdb=" O ILE H 373 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 372 through 377' Processing helix chain 'H' and resid 378 through 395 Processing helix chain 'H' and resid 398 through 404 removed outlier: 4.643A pdb=" N LEU H 402 " --> pdb=" O PRO H 398 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LYS H 403 " --> pdb=" O MET H 399 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N ILE H 404 " --> pdb=" O ASP H 400 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 398 through 404' Processing helix chain 'H' and resid 413 through 431 Processing helix chain 'H' and resid 432 through 444 removed outlier: 3.835A pdb=" N LYS H 444 " --> pdb=" O LEU H 440 " (cutoff:3.500A) Processing helix chain 'H' and resid 454 through 469 removed outlier: 3.514A pdb=" N GLY H 469 " --> pdb=" O PHE H 465 " (cutoff:3.500A) Processing helix chain 'H' and resid 470 through 486 removed outlier: 4.182A pdb=" N THR H 474 " --> pdb=" O LEU H 470 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU H 475 " --> pdb=" O GLY H 471 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ASP H 476 " --> pdb=" O LEU H 472 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N MET H 477 " --> pdb=" O LEU H 473 " (cutoff:3.500A) Processing helix chain 'H' and resid 236 through 241 removed outlier: 4.400A pdb=" N GLY H 240 " --> pdb=" O LYS H 237 " (cutoff:3.500A) Processing helix chain 'J' and resid 46 through 59 removed outlier: 3.933A pdb=" N SER J 59 " --> pdb=" O ARG J 55 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 102 removed outlier: 3.918A pdb=" N LYS J 100 " --> pdb=" O ALA J 96 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 122 removed outlier: 3.668A pdb=" N ARG J 114 " --> pdb=" O LEU J 110 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLN J 121 " --> pdb=" O LYS J 117 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ARG J 122 " --> pdb=" O LEU J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 396 through 401 removed outlier: 3.588A pdb=" N SER J 401 " --> pdb=" O GLY J 398 " (cutoff:3.500A) Processing helix chain 'K' and resid 1 through 6 removed outlier: 3.587A pdb=" N ARG K 5 " --> pdb=" O MET K 1 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU K 6 " --> pdb=" O PHE K 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1 through 6' Processing helix chain 'K' and resid 39 through 45 removed outlier: 3.993A pdb=" N PHE K 43 " --> pdb=" O LYS K 39 " (cutoff:3.500A) Proline residue: K 45 - end of helix Processing helix chain 'K' and resid 59 through 85 removed outlier: 3.727A pdb=" N GLU K 65 " --> pdb=" O ALA K 61 " (cutoff:3.500A) Processing helix chain 'K' and resid 89 through 95 removed outlier: 4.309A pdb=" N TYR K 93 " --> pdb=" O ALA K 89 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N THR K 95 " --> pdb=" O SER K 91 " (cutoff:3.500A) Processing helix chain 'K' and resid 159 through 164 removed outlier: 4.659A pdb=" N TRP K 163 " --> pdb=" O ASP K 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 186 removed outlier: 3.637A pdb=" N ARG K 185 " --> pdb=" O ALA K 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 198 through 224 removed outlier: 4.182A pdb=" N MET K 202 " --> pdb=" O ASN K 198 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU K 224 " --> pdb=" O ARG K 220 " (cutoff:3.500A) Processing helix chain 'L' and resid 15 through 35 Proline residue: L 21 - end of helix removed outlier: 4.405A pdb=" N LYS L 35 " --> pdb=" O ARG L 31 " (cutoff:3.500A) Processing helix chain 'L' and resid 41 through 68 removed outlier: 3.665A pdb=" N LEU L 49 " --> pdb=" O SER L 45 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE L 52 " --> pdb=" O GLN L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 74 through 85 Processing helix chain 'L' and resid 88 through 98 removed outlier: 3.944A pdb=" N LYS L 97 " --> pdb=" O ALA L 93 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N THR L 98 " --> pdb=" O LYS L 94 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 111 removed outlier: 4.439A pdb=" N ILE L 109 " --> pdb=" O CYS L 105 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN L 110 " --> pdb=" O LEU L 106 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N LYS L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 105 through 111' Processing helix chain 'L' and resid 125 through 137 Processing helix chain 'M' and resid 3 through 8 removed outlier: 4.530A pdb=" N LYS M 7 " --> pdb=" O SER M 3 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N SER M 8 " --> pdb=" O TRP M 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 3 through 8' Processing helix chain 'M' and resid 62 through 68 removed outlier: 3.750A pdb=" N ASN M 66 " --> pdb=" O THR M 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 73 through 79 Processing helix chain 'M' and resid 95 through 103 Processing helix chain 'M' and resid 141 through 147 Processing helix chain 'M' and resid 152 through 168 removed outlier: 3.632A pdb=" N ARG M 166 " --> pdb=" O PHE M 162 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU M 167 " --> pdb=" O VAL M 163 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY M 168 " --> pdb=" O PHE M 164 " (cutoff:3.500A) Processing helix chain 'M' and resid 188 through 200 removed outlier: 3.603A pdb=" N GLU M 197 " --> pdb=" O GLU M 193 " (cutoff:3.500A) Processing helix chain 'M' and resid 231 through 257 removed outlier: 3.689A pdb=" N VAL M 251 " --> pdb=" O LEU M 247 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N HIS M 252 " --> pdb=" O ASN M 248 " (cutoff:3.500A) Processing helix chain 'M' and resid 54 through 59 removed outlier: 4.543A pdb=" N SER M 59 " --> pdb=" O GLN M 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 54 through 59' Processing helix chain 'N' and resid 13 through 18 Processing helix chain 'N' and resid 61 through 69 Processing helix chain 'N' and resid 83 through 96 removed outlier: 3.636A pdb=" N VAL N 94 " --> pdb=" O LEU N 90 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 106 through 116 removed outlier: 3.837A pdb=" N LEU N 115 " --> pdb=" O ARG N 111 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LYS N 116 " --> pdb=" O PHE N 112 " (cutoff:3.500A) Processing helix chain 'N' and resid 122 through 127 Processing helix chain 'N' and resid 128 through 145 removed outlier: 3.835A pdb=" N ASN N 141 " --> pdb=" O ASP N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 182 through 191 removed outlier: 4.891A pdb=" N LYS N 188 " --> pdb=" O SER N 184 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LYS N 189 " --> pdb=" O HIS N 185 " (cutoff:3.500A) Proline residue: N 191 - end of helix Processing helix chain 'N' and resid 215 through 228 removed outlier: 3.851A pdb=" N ILE N 219 " --> pdb=" O PRO N 215 " (cutoff:3.500A) Processing helix chain 'N' and resid 255 through 266 removed outlier: 3.778A pdb=" N LYS N 265 " --> pdb=" O ARG N 261 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N ILE N 266 " --> pdb=" O PHE N 262 " (cutoff:3.500A) Processing helix chain 'N' and resid 298 through 303 removed outlier: 4.912A pdb=" N PHE N 302 " --> pdb=" O SER N 298 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY N 303 " --> pdb=" O ALA N 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 298 through 303' Processing helix chain 'N' and resid 305 through 324 Processing helix chain 'O' and resid 14 through 28 removed outlier: 3.642A pdb=" N LYS O 27 " --> pdb=" O ALA O 23 " (cutoff:3.500A) Processing helix chain 'O' and resid 32 through 41 removed outlier: 3.914A pdb=" N LEU O 39 " --> pdb=" O LYS O 35 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N GLN O 41 " --> pdb=" O ALA O 37 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 55 Processing helix chain 'O' and resid 66 through 81 Proline residue: O 81 - end of helix Processing helix chain 'O' and resid 83 through 92 Processing helix chain 'O' and resid 94 through 107 Processing helix chain 'O' and resid 147 through 161 removed outlier: 4.620A pdb=" N MET O 151 " --> pdb=" O GLU O 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 164 through 195 Processing helix chain 'O' and resid 212 through 217 removed outlier: 4.318A pdb=" N ASP O 216 " --> pdb=" O ASP O 212 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ILE O 217 " --> pdb=" O TYR O 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 212 through 217' Processing helix chain 'O' and resid 230 through 251 Processing helix chain 'O' and resid 497 through 536 removed outlier: 4.218A pdb=" N THR O 501 " --> pdb=" O ILE O 497 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ALA O 502 " --> pdb=" O GLN O 498 " (cutoff:3.500A) Proline residue: O 504 - end of helix removed outlier: 3.771A pdb=" N GLU O 518 " --> pdb=" O GLN O 514 " (cutoff:3.500A) Proline residue: O 532 - end of helix Processing helix chain 'P' and resid 13 through 20 removed outlier: 4.399A pdb=" N ALA P 17 " --> pdb=" O SER P 13 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA P 19 " --> pdb=" O ALA P 15 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N TYR P 20 " --> pdb=" O LYS P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 174 Processing helix chain 'P' and resid 126 through 131 removed outlier: 3.748A pdb=" N LYS P 129 " --> pdb=" O SER P 126 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N GLY P 130 " --> pdb=" O TRP P 127 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N THR P 131 " --> pdb=" O ARG P 128 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 126 through 131' Processing helix chain 'Q' and resid 339 through 350 removed outlier: 3.735A pdb=" N ILE Q 343 " --> pdb=" O SER Q 339 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N LYS Q 344 " --> pdb=" O LYS Q 340 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS Q 345 " --> pdb=" O ASP Q 341 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU Q 350 " --> pdb=" O THR Q 346 " (cutoff:3.500A) Processing helix chain 'Q' and resid 351 through 356 removed outlier: 3.960A pdb=" N CYS Q 355 " --> pdb=" O PRO Q 351 " (cutoff:3.500A) Processing helix chain 'Q' and resid 357 through 366 removed outlier: 3.658A pdb=" N ARG Q 364 " --> pdb=" O LEU Q 360 " (cutoff:3.500A) Processing helix chain 'Q' and resid 378 through 391 removed outlier: 4.521A pdb=" N ALA Q 384 " --> pdb=" O THR Q 380 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN Q 385 " --> pdb=" O THR Q 381 " (cutoff:3.500A) Processing helix chain 'Q' and resid 406 through 422 Processing helix chain 'Q' and resid 450 through 461 removed outlier: 3.797A pdb=" N LEU Q 459 " --> pdb=" O LEU Q 455 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU Q 460 " --> pdb=" O ARG Q 456 " (cutoff:3.500A) Processing helix chain 'Q' and resid 479 through 493 removed outlier: 3.597A pdb=" N GLY Q 487 " --> pdb=" O ASP Q 483 " (cutoff:3.500A) Processing helix chain 'Q' and resid 509 through 518 Processing helix chain 'Q' and resid 543 through 560 removed outlier: 3.793A pdb=" N ASN Q 559 " --> pdb=" O ILE Q 555 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP Q 560 " --> pdb=" O HIS Q 556 " (cutoff:3.500A) Processing helix chain 'Q' and resid 572 through 590 removed outlier: 3.813A pdb=" N ASP Q 581 " --> pdb=" O GLU Q 577 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU Q 585 " --> pdb=" O ASP Q 581 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LYS Q 586 " --> pdb=" O THR Q 582 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE Q 587 " --> pdb=" O LEU Q 583 " (cutoff:3.500A) Processing helix chain 'Q' and resid 616 through 626 removed outlier: 3.518A pdb=" N LYS Q 622 " --> pdb=" O ASP Q 618 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ILE Q 623 " --> pdb=" O LEU Q 619 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N PHE Q 624 " --> pdb=" O GLN Q 620 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLN Q 625 " --> pdb=" O PHE Q 621 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N ASP Q 626 " --> pdb=" O LYS Q 622 " (cutoff:3.500A) Processing helix chain 'Q' and resid 638 through 644 removed outlier: 4.573A pdb=" N GLU Q 642 " --> pdb=" O THR Q 638 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N THR Q 643 " --> pdb=" O ASN Q 639 " (cutoff:3.500A) Processing helix chain 'Q' and resid 679 through 692 removed outlier: 3.635A pdb=" N ARG Q 689 " --> pdb=" O GLN Q 685 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ALA Q 690 " --> pdb=" O ARG Q 686 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N GLY Q 691 " --> pdb=" O SER Q 687 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ARG Q 692 " --> pdb=" O GLY Q 688 " (cutoff:3.500A) Processing helix chain 'Q' and resid 703 through 710 Processing helix chain 'Q' and resid 717 through 722 removed outlier: 3.803A pdb=" N ARG Q 721 " --> pdb=" O PRO Q 717 " (cutoff:3.500A) Processing helix chain 'Q' and resid 724 through 735 removed outlier: 5.047A pdb=" N ASP Q 735 " --> pdb=" O LEU Q 731 " (cutoff:3.500A) Processing helix chain 'Q' and resid 737 through 743 removed outlier: 3.726A pdb=" N SER Q 741 " --> pdb=" O THR Q 737 " (cutoff:3.500A) Processing helix chain 'Q' and resid 750 through 765 Processing helix chain 'Q' and resid 774 through 784 removed outlier: 3.628A pdb=" N LYS Q 782 " --> pdb=" O LEU Q 778 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N PHE Q 783 " --> pdb=" O GLN Q 779 " (cutoff:3.500A) Proline residue: Q 784 - end of helix Processing helix chain 'Q' and resid 786 through 800 removed outlier: 3.752A pdb=" N ARG Q 798 " --> pdb=" O LEU Q 794 " (cutoff:3.500A) Processing helix chain 'Q' and resid 801 through 815 removed outlier: 3.839A pdb=" N THR Q 807 " --> pdb=" O ASP Q 803 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL Q 814 " --> pdb=" O SER Q 810 " (cutoff:3.500A) Proline residue: Q 815 - end of helix Processing helix chain 'Q' and resid 824 through 836 removed outlier: 4.489A pdb=" N PHE Q 835 " --> pdb=" O ALA Q 831 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N PHE Q 836 " --> pdb=" O ARG Q 832 " (cutoff:3.500A) Processing helix chain 'Q' and resid 840 through 856 removed outlier: 3.539A pdb=" N THR Q 844 " --> pdb=" O SER Q 840 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU Q 846 " --> pdb=" O HIS Q 842 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASN Q 856 " --> pdb=" O TRP Q 852 " (cutoff:3.500A) Processing helix chain 'Q' and resid 858 through 866 Processing helix chain 'Q' and resid 868 through 890 Processing helix chain 'Q' and resid 899 through 911 removed outlier: 4.414A pdb=" N ILE Q 903 " --> pdb=" O ASP Q 899 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N SER Q 909 " --> pdb=" O LYS Q 905 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY Q 910 " --> pdb=" O CYS Q 906 " (cutoff:3.500A) Processing helix chain 'Q' and resid 971 through 979 removed outlier: 3.891A pdb=" N LEU Q 975 " --> pdb=" O ASP Q 971 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N MET Q 976 " --> pdb=" O PRO Q 972 " (cutoff:3.500A) Processing helix chain 'R' and resid 58 through 86 removed outlier: 3.581A pdb=" N LYS R 62 " --> pdb=" O LEU R 58 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLN R 63 " --> pdb=" O ALA R 59 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE R 64 " --> pdb=" O VAL R 60 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLU R 65 " --> pdb=" O GLN R 61 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU R 69 " --> pdb=" O GLU R 65 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS R 70 " --> pdb=" O THR R 66 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ILE R 73 " --> pdb=" O GLU R 69 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU R 74 " --> pdb=" O LYS R 70 " (cutoff:3.500A) Processing helix chain 'R' and resid 91 through 111 removed outlier: 3.663A pdb=" N LYS R 98 " --> pdb=" O GLN R 94 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU R 102 " --> pdb=" O LYS R 98 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG R 103 " --> pdb=" O CYS R 99 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS R 105 " --> pdb=" O ALA R 101 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN R 108 " --> pdb=" O ALA R 104 " (cutoff:3.500A) Processing helix chain 'S' and resid 39 through 62 Processing helix chain 'S' and resid 64 through 79 Processing helix chain 'S' and resid 80 through 96 Processing helix chain 'S' and resid 98 through 113 removed outlier: 3.576A pdb=" N TRP S 102 " --> pdb=" O PHE S 98 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL S 112 " --> pdb=" O ALA S 108 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LYS S 113 " --> pdb=" O GLU S 109 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 130 Proline residue: S 130 - end of helix Processing helix chain 'S' and resid 132 through 147 removed outlier: 3.826A pdb=" N TRP S 136 " --> pdb=" O VAL S 132 " (cutoff:3.500A) Processing helix chain 'S' and resid 148 through 163 removed outlier: 3.757A pdb=" N LEU S 162 " --> pdb=" O LYS S 158 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N GLU S 163 " --> pdb=" O TRP S 159 " (cutoff:3.500A) Processing helix chain 'S' and resid 165 through 180 removed outlier: 3.968A pdb=" N TRP S 169 " --> pdb=" O GLY S 165 " (cutoff:3.500A) Processing helix chain 'S' and resid 181 through 196 removed outlier: 4.181A pdb=" N MET S 194 " --> pdb=" O SER S 190 " (cutoff:3.500A) Processing helix chain 'S' and resid 198 through 213 removed outlier: 3.931A pdb=" N TRP S 202 " --> pdb=" O GLN S 198 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N HIS S 212 " --> pdb=" O PHE S 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLY S 213 " --> pdb=" O GLU S 209 " (cutoff:3.500A) Processing helix chain 'S' and resid 214 through 233 Processing helix chain 'S' and resid 239 through 258 Processing helix chain 'S' and resid 259 through 275 removed outlier: 3.549A pdb=" N TYR S 267 " --> pdb=" O SER S 263 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN S 268 " --> pdb=" O SER S 264 " (cutoff:3.500A) Proline residue: S 275 - end of helix Processing helix chain 'S' and resid 277 through 291 Processing helix chain 'S' and resid 293 through 317 removed outlier: 3.941A pdb=" N ILE S 297 " --> pdb=" O ASP S 293 " (cutoff:3.500A) Processing helix chain 'S' and resid 319 through 333 removed outlier: 3.807A pdb=" N GLU S 332 " --> pdb=" O ASP S 328 " (cutoff:3.500A) Processing helix chain 'S' and resid 334 through 348 removed outlier: 3.768A pdb=" N ILE S 338 " --> pdb=" O PHE S 334 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N MET S 339 " --> pdb=" O PRO S 335 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N GLN S 340 " --> pdb=" O LYS S 336 " (cutoff:3.500A) Processing helix chain 'S' and resid 357 through 377 removed outlier: 4.574A pdb=" N TYR S 365 " --> pdb=" O LYS S 361 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU S 366 " --> pdb=" O ARG S 362 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N TRP S 367 " --> pdb=" O TYR S 363 " (cutoff:3.500A) Processing helix chain 'S' and resid 380 through 395 removed outlier: 3.938A pdb=" N GLU S 384 " --> pdb=" O ASN S 380 " (cutoff:3.500A) Processing helix chain 'S' and resid 403 through 417 removed outlier: 3.660A pdb=" N TRP S 407 " --> pdb=" O PHE S 403 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ILE S 415 " --> pdb=" O ALA S 411 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG S 416 " --> pdb=" O LYS S 412 " (cutoff:3.500A) Processing helix chain 'S' and resid 422 through 431 removed outlier: 3.694A pdb=" N ILE S 426 " --> pdb=" O LYS S 422 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ALA S 430 " --> pdb=" O ILE S 426 " (cutoff:3.500A) Processing helix chain 'S' and resid 436 through 450 removed outlier: 3.902A pdb=" N PHE S 440 " --> pdb=" O LYS S 436 " (cutoff:3.500A) Processing helix chain 'S' and resid 455 through 466 removed outlier: 4.183A pdb=" N GLU S 465 " --> pdb=" O GLU S 461 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N PHE S 466 " --> pdb=" O LYS S 462 " (cutoff:3.500A) Processing helix chain 'S' and resid 472 through 484 removed outlier: 4.173A pdb=" N GLN S 476 " --> pdb=" O GLN S 472 " (cutoff:3.500A) Processing helix chain 'S' and resid 487 through 501 removed outlier: 4.571A pdb=" N ASN S 501 " --> pdb=" O ALA S 497 " (cutoff:3.500A) Processing helix chain 'S' and resid 507 through 523 removed outlier: 4.305A pdb=" N ILE S 511 " --> pdb=" O LYS S 507 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N LEU S 514 " --> pdb=" O LYS S 510 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N GLN S 515 " --> pdb=" O ILE S 511 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LYS S 516 " --> pdb=" O VAL S 512 " (cutoff:3.500A) Processing helix chain 'S' and resid 528 through 539 removed outlier: 4.295A pdb=" N LYS S 532 " --> pdb=" O GLU S 528 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU S 538 " --> pdb=" O TYR S 534 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N GLU S 539 " --> pdb=" O ARG S 535 " (cutoff:3.500A) Processing helix chain 'S' and resid 548 through 558 removed outlier: 4.514A pdb=" N ALA S 552 " --> pdb=" O TRP S 548 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N MET S 553 " --> pdb=" O ILE S 549 " (cutoff:3.500A) Processing helix chain 'S' and resid 561 through 579 Processing helix chain 'S' and resid 586 through 602 Processing helix chain 'S' and resid 608 through 625 Processing helix chain 'T' and resid 22 through 33 removed outlier: 3.681A pdb=" N LYS T 32 " --> pdb=" O TYR T 28 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR T 33 " --> pdb=" O GLU T 29 " (cutoff:3.500A) Processing helix chain 'T' and resid 35 through 49 removed outlier: 3.613A pdb=" N GLU T 49 " --> pdb=" O GLU T 45 " (cutoff:3.500A) Processing helix chain 'T' and resid 54 through 68 Processing helix chain 'T' and resid 72 through 84 Processing helix chain 'T' and resid 90 through 104 removed outlier: 3.964A pdb=" N SER T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 107 through 121 removed outlier: 3.983A pdb=" N GLU T 121 " --> pdb=" O GLU T 117 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 136 removed outlier: 4.666A pdb=" N ARG T 129 " --> pdb=" O LEU T 125 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N LEU T 136 " --> pdb=" O LEU T 132 " (cutoff:3.500A) Processing helix chain 'T' and resid 144 through 164 removed outlier: 4.003A pdb=" N TRP T 148 " --> pdb=" O HIS T 144 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ASP T 149 " --> pdb=" O ARG T 145 " (cutoff:3.500A) Proline residue: T 150 - end of helix Proline residue: T 161 - end of helix Processing helix chain 'T' and resid 176 through 190 removed outlier: 3.758A pdb=" N LEU T 181 " --> pdb=" O ASP T 177 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS T 188 " --> pdb=" O VAL T 184 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLY T 189 " --> pdb=" O LEU T 185 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N PHE T 190 " --> pdb=" O LEU T 186 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 222 removed outlier: 3.564A pdb=" N LYS T 220 " --> pdb=" O GLU T 216 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N VAL T 221 " --> pdb=" O ARG T 217 " (cutoff:3.500A) Processing helix chain 'T' and resid 224 through 234 removed outlier: 3.845A pdb=" N ASN T 228 " --> pdb=" O GLN T 224 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N SER T 230 " --> pdb=" O LYS T 226 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N THR T 233 " --> pdb=" O GLU T 229 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LEU T 234 " --> pdb=" O SER T 230 " (cutoff:3.500A) Processing helix chain 'T' and resid 239 through 251 removed outlier: 4.483A pdb=" N LYS T 249 " --> pdb=" O SER T 245 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N TYR T 250 " --> pdb=" O VAL T 246 " (cutoff:3.500A) Processing helix chain 'T' and resid 267 through 282 Processing helix chain 'T' and resid 283 through 299 removed outlier: 3.609A pdb=" N GLN T 293 " --> pdb=" O GLU T 289 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TYR T 298 " --> pdb=" O MET T 294 " (cutoff:3.500A) Proline residue: T 299 - end of helix Processing helix chain 'T' and resid 301 through 317 removed outlier: 3.606A pdb=" N ILE T 306 " --> pdb=" O TRP T 302 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLY T 317 " --> pdb=" O TYR T 313 " (cutoff:3.500A) Processing helix chain 'T' and resid 318 through 333 removed outlier: 3.524A pdb=" N CYS T 322 " --> pdb=" O ARG T 318 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY T 323 " --> pdb=" O LEU T 319 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN T 332 " --> pdb=" O LYS T 328 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N THR T 333 " --> pdb=" O SER T 329 " (cutoff:3.500A) Processing helix chain 'T' and resid 335 through 362 removed outlier: 3.950A pdb=" N LEU T 361 " --> pdb=" O ILE T 357 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS T 362 " --> pdb=" O LEU T 358 " (cutoff:3.500A) Processing helix chain 'T' and resid 369 through 392 removed outlier: 5.059A pdb=" N SER T 387 " --> pdb=" O ALA T 383 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N LEU T 388 " --> pdb=" O THR T 384 " (cutoff:3.500A) removed outlier: 5.828A pdb=" N ILE T 389 " --> pdb=" O PHE T 385 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ASN T 390 " --> pdb=" O GLU T 386 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR T 392 " --> pdb=" O LEU T 388 " (cutoff:3.500A) Processing helix chain 'T' and resid 393 through 405 removed outlier: 3.946A pdb=" N ALA T 400 " --> pdb=" O LEU T 396 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER T 405 " --> pdb=" O LEU T 401 " (cutoff:3.500A) Processing helix chain 'T' and resid 407 through 418 removed outlier: 3.823A pdb=" N TRP T 411 " --> pdb=" O LEU T 407 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N GLN T 418 " --> pdb=" O ARG T 414 " (cutoff:3.500A) Processing helix chain 'T' and resid 422 through 435 removed outlier: 4.719A pdb=" N ASN T 426 " --> pdb=" O ALA T 422 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL T 427 " --> pdb=" O GLU T 423 " (cutoff:3.500A) Processing helix chain 'T' and resid 444 through 459 removed outlier: 3.557A pdb=" N TYR T 457 " --> pdb=" O TYR T 453 " (cutoff:3.500A) Processing helix chain 'T' and resid 462 through 476 removed outlier: 4.152A pdb=" N ALA T 466 " --> pdb=" O ALA T 462 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLN T 472 " --> pdb=" O GLU T 468 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU T 474 " --> pdb=" O TRP T 470 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N LYS T 475 " --> pdb=" O THR T 471 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL T 476 " --> pdb=" O GLN T 472 " (cutoff:3.500A) Processing helix chain 'T' and resid 480 through 499 removed outlier: 4.340A pdb=" N LEU T 484 " --> pdb=" O TYR T 480 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLU T 486 " --> pdb=" O GLU T 482 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE T 487 " --> pdb=" O ASP T 483 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ASN T 490 " --> pdb=" O GLU T 486 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ASP T 493 " --> pdb=" O LEU T 489 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N LEU T 496 " --> pdb=" O ALA T 492 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ASP T 497 " --> pdb=" O ASP T 493 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N LYS T 498 " --> pdb=" O ARG T 494 " (cutoff:3.500A) Processing helix chain 'T' and resid 500 through 513 removed outlier: 3.560A pdb=" N ALA T 504 " --> pdb=" O GLY T 500 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER T 506 " --> pdb=" O GLU T 502 " (cutoff:3.500A) Processing helix chain 'T' and resid 517 through 528 removed outlier: 3.541A pdb=" N LEU T 521 " --> pdb=" O ASN T 517 " (cutoff:3.500A) Processing helix chain 'T' and resid 534 through 539 removed outlier: 3.667A pdb=" N LEU T 538 " --> pdb=" O ALA T 534 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N PHE T 539 " --> pdb=" O GLN T 535 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 534 through 539' Processing helix chain 'T' and resid 541 through 556 removed outlier: 3.691A pdb=" N TRP T 545 " --> pdb=" O SER T 541 " (cutoff:3.500A) Processing helix chain 'T' and resid 564 through 581 removed outlier: 3.627A pdb=" N ASN T 575 " --> pdb=" O LYS T 571 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU T 580 " --> pdb=" O THR T 576 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG T 581 " --> pdb=" O VAL T 577 " (cutoff:3.500A) Processing helix chain 'T' and resid 584 through 599 Processing helix chain 'T' and resid 600 through 616 removed outlier: 3.531A pdb=" N SER T 604 " --> pdb=" O GLU T 600 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N PHE T 605 " --> pdb=" O VAL T 601 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN T 606 " --> pdb=" O MET T 602 " (cutoff:3.500A) Proline residue: T 613 - end of helix Proline residue: T 616 - end of helix Processing helix chain 'T' and resid 617 through 633 removed outlier: 5.028A pdb=" N GLU T 622 " --> pdb=" O GLU T 618 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N GLU T 626 " --> pdb=" O GLU T 622 " (cutoff:3.500A) Processing helix chain 'T' and resid 640 through 659 removed outlier: 3.628A pdb=" N GLU T 649 " --> pdb=" O ARG T 645 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ASN T 658 " --> pdb=" O ASN T 654 " (cutoff:3.500A) Processing helix chain 'T' and resid 662 through 677 removed outlier: 3.608A pdb=" N ALA T 668 " --> pdb=" O THR T 664 " (cutoff:3.500A) Processing helix chain 'T' and resid 679 through 693 removed outlier: 3.603A pdb=" N ILE T 693 " --> pdb=" O ARG T 689 " (cutoff:3.500A) Processing helix chain 'T' and resid 701 through 719 removed outlier: 4.082A pdb=" N TRP T 709 " --> pdb=" O ARG T 705 " (cutoff:3.500A) Processing helix chain 'T' and resid 722 through 736 removed outlier: 3.555A pdb=" N ARG T 726 " --> pdb=" O PRO T 722 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU T 727 " --> pdb=" O SER T 723 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU T 731 " --> pdb=" O GLU T 727 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLN T 734 " --> pdb=" O GLN T 730 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE T 735 " --> pdb=" O GLU T 731 " (cutoff:3.500A) Processing helix chain 'T' and resid 737 through 756 removed outlier: 4.416A pdb=" N VAL T 742 " --> pdb=" O ASN T 738 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N GLU T 743 " --> pdb=" O SER T 739 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N PHE T 744 " --> pdb=" O LYS T 740 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE T 746 " --> pdb=" O VAL T 742 " (cutoff:3.500A) Processing helix chain 'T' and resid 757 through 769 removed outlier: 4.266A pdb=" N ALA T 761 " --> pdb=" O GLU T 757 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE T 764 " --> pdb=" O ARG T 760 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ALA T 769 " --> pdb=" O LEU T 765 " (cutoff:3.500A) Processing helix chain 'T' and resid 779 through 788 removed outlier: 4.699A pdb=" N SER T 783 " --> pdb=" O GLU T 779 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N PHE T 784 " --> pdb=" O LEU T 780 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU T 788 " --> pdb=" O PHE T 784 " (cutoff:3.500A) Processing helix chain 'T' and resid 794 through 810 removed outlier: 3.821A pdb=" N SER T 809 " --> pdb=" O LYS T 805 " (cutoff:3.500A) Processing helix chain 'W' and resid 4 through 11 removed outlier: 4.319A pdb=" N VAL W 8 " --> pdb=" O THR W 4 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE W 9 " --> pdb=" O PRO W 5 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP W 10 " --> pdb=" O SER W 6 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 51 Proline residue: W 44 - end of helix removed outlier: 4.165A pdb=" N LYS W 48 " --> pdb=" O PRO W 44 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N HIS W 49 " --> pdb=" O SER W 45 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU W 50 " --> pdb=" O SER W 46 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N THR W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) Processing helix chain 'W' and resid 90 through 95 removed outlier: 4.147A pdb=" N LEU W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Proline residue: W 95 - end of helix No H-bonds generated for 'chain 'W' and resid 90 through 95' Processing helix chain 'W' and resid 110 through 121 removed outlier: 3.730A pdb=" N LEU W 114 " --> pdb=" O ARG W 110 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ARG W 116 " --> pdb=" O GLU W 112 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N LEU W 117 " --> pdb=" O ASP W 113 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ARG W 118 " --> pdb=" O LEU W 114 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N ARG W 119 " --> pdb=" O GLN W 115 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA W 120 " --> pdb=" O ARG W 116 " (cutoff:3.500A) Proline residue: W 121 - end of helix Processing helix chain 'W' and resid 132 through 138 removed outlier: 4.576A pdb=" N HIS W 136 " --> pdb=" O ASN W 132 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU W 137 " --> pdb=" O GLN W 133 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ALA W 138 " --> pdb=" O VAL W 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 132 through 138' Processing helix chain 'W' and resid 139 through 149 removed outlier: 3.586A pdb=" N ARG W 146 " --> pdb=" O GLU W 142 " (cutoff:3.500A) Proline residue: W 149 - end of helix Processing helix chain 'W' and resid 160 through 170 removed outlier: 4.234A pdb=" N MET W 168 " --> pdb=" O ARG W 164 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N SER W 169 " --> pdb=" O LYS W 165 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE W 170 " --> pdb=" O SER W 166 " (cutoff:3.500A) Processing helix chain 'W' and resid 194 through 206 removed outlier: 5.089A pdb=" N ILE W 198 " --> pdb=" O LYS W 194 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N MET W 199 " --> pdb=" O THR W 195 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS W 205 " --> pdb=" O LEU W 201 " (cutoff:3.500A) Processing helix chain 'W' and resid 207 through 221 removed outlier: 4.385A pdb=" N LYS W 216 " --> pdb=" O ASN W 212 " (cutoff:3.500A) Processing helix chain 'W' and resid 223 through 236 Processing helix chain 'Y' and resid 40 through 54 removed outlier: 4.311A pdb=" N THR Y 54 " --> pdb=" O LEU Y 50 " (cutoff:3.500A) Processing helix chain 'Y' and resid 78 through 89 removed outlier: 4.190A pdb=" N LEU Y 84 " --> pdb=" O ASP Y 80 " (cutoff:3.500A) Processing helix chain 'Y' and resid 64 through 69 removed outlier: 4.220A pdb=" N ARG Y 69 " --> pdb=" O ASN Y 64 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 64 through 69' Processing helix chain 'Z' and resid 2 through 23 removed outlier: 4.669A pdb=" N ASP Z 6 " --> pdb=" O PRO Z 2 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LEU Z 7 " --> pdb=" O SER Z 3 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASN Z 16 " --> pdb=" O ASP Z 12 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN Z 17 " --> pdb=" O GLN Z 13 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LEU Z 18 " --> pdb=" O GLU Z 14 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN Z 23 " --> pdb=" O ARG Z 19 " (cutoff:3.500A) Processing helix chain 'Z' and resid 98 through 128 removed outlier: 3.562A pdb=" N LYS Z 104 " --> pdb=" O ASP Z 100 " (cutoff:3.500A) Proline residue: Z 107 - end of helix removed outlier: 3.604A pdb=" N VAL Z 111 " --> pdb=" O PRO Z 107 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 90 removed outlier: 4.452A pdb=" N THR a 90 " --> pdb=" O ALA a 86 " (cutoff:3.500A) Processing helix chain 'a' and resid 96 through 103 removed outlier: 5.725A pdb=" N THR a 103 " --> pdb=" O GLN a 99 " (cutoff:3.500A) Processing helix chain 'a' and resid 105 through 132 removed outlier: 5.820A pdb=" N GLU a 129 " --> pdb=" O LYS a 125 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ALA a 130 " --> pdb=" O ALA a 126 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TYR a 131 " --> pdb=" O SER a 127 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N HIS a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) Processing helix chain 'a' and resid 133 through 153 removed outlier: 4.240A pdb=" N LEU a 137 " --> pdb=" O PRO a 133 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ASP a 138 " --> pdb=" O GLU a 134 " (cutoff:3.500A) Proline residue: a 145 - end of helix Processing helix chain 'a' and resid 156 through 173 removed outlier: 3.989A pdb=" N GLN a 172 " --> pdb=" O TYR a 168 " (cutoff:3.500A) Proline residue: a 173 - end of helix Processing helix chain 'a' and resid 175 through 188 Processing helix chain 'a' and resid 223 through 247 Processing helix chain 'b' and resid 11 through 16 removed outlier: 4.234A pdb=" N LEU b 15 " --> pdb=" O ARG b 11 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ILE b 16 " --> pdb=" O LEU b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 11 through 16' Processing helix chain 'b' and resid 54 through 62 removed outlier: 4.448A pdb=" N ASP b 59 " --> pdb=" O LYS b 55 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N LYS b 60 " --> pdb=" O THR b 56 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N LEU b 61 " --> pdb=" O GLN b 57 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ARG b 62 " --> pdb=" O LEU b 58 " (cutoff:3.500A) Processing helix chain 'b' and resid 88 through 93 removed outlier: 3.805A pdb=" N ILE b 92 " --> pdb=" O ARG b 88 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N LEU b 93 " --> pdb=" O GLY b 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 88 through 93' Processing helix chain 'c' and resid 216 through 226 removed outlier: 4.108A pdb=" N LYS c 220 " --> pdb=" O ILE c 216 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N TYR c 224 " --> pdb=" O LYS c 220 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N LYS c 225 " --> pdb=" O LEU c 221 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 15 removed outlier: 3.750A pdb=" N GLN d 15 " --> pdb=" O LEU d 11 " (cutoff:3.500A) Processing helix chain 'd' and resid 77 through 82 removed outlier: 4.293A pdb=" N ALA d 81 " --> pdb=" O LEU d 77 " (cutoff:3.500A) Proline residue: d 82 - end of helix No H-bonds generated for 'chain 'd' and resid 77 through 82' Processing helix chain 'n' and resid 5 through 15 removed outlier: 4.596A pdb=" N LEU n 11 " --> pdb=" O PRO n 7 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLN n 15 " --> pdb=" O LEU n 11 " (cutoff:3.500A) Processing helix chain 'n' and resid 77 through 82 removed outlier: 4.235A pdb=" N ALA n 81 " --> pdb=" O LEU n 77 " (cutoff:3.500A) Proline residue: n 82 - end of helix No H-bonds generated for 'chain 'n' and resid 77 through 82' Processing helix chain 'e' and resid 12 through 24 removed outlier: 3.960A pdb=" N GLN e 23 " --> pdb=" O ASN e 19 " (cutoff:3.500A) Processing helix chain 'e' and resid 70 through 75 removed outlier: 3.891A pdb=" N GLY e 74 " --> pdb=" O ASP e 70 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N THR e 75 " --> pdb=" O VAL e 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 70 through 75' Processing helix chain 'e' and resid 83 through 88 removed outlier: 4.089A pdb=" N ILE e 87 " --> pdb=" O LYS e 83 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N THR e 88 " --> pdb=" O GLY e 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 83 through 88' Processing helix chain 'p' and resid 12 through 24 removed outlier: 4.246A pdb=" N GLN p 23 " --> pdb=" O ASN p 19 " (cutoff:3.500A) Processing helix chain 'p' and resid 70 through 75 removed outlier: 3.927A pdb=" N GLY p 74 " --> pdb=" O ASP p 70 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N THR p 75 " --> pdb=" O VAL p 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 70 through 75' Processing helix chain 'p' and resid 83 through 88 removed outlier: 4.221A pdb=" N ILE p 87 " --> pdb=" O LYS p 83 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N THR p 88 " --> pdb=" O GLY p 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 83 through 88' Processing helix chain 'f' and resid 14 through 23 removed outlier: 3.580A pdb=" N VAL f 23 " --> pdb=" O LEU f 19 " (cutoff:3.500A) Processing helix chain 'q' and resid 14 through 23 removed outlier: 3.564A pdb=" N VAL q 23 " --> pdb=" O LEU q 19 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 11 removed outlier: 3.664A pdb=" N LYS h 9 " --> pdb=" O ASN h 5 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LEU h 10 " --> pdb=" O PHE h 6 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ARG h 11 " --> pdb=" O LEU h 7 " (cutoff:3.500A) Processing helix chain 'h' and resid 48 through 53 removed outlier: 3.663A pdb=" N ASN h 53 " --> pdb=" O GLN h 49 " (cutoff:3.500A) Processing helix chain 'h' and resid 54 through 69 removed outlier: 6.049A pdb=" N ILE h 60 " --> pdb=" O ASN h 56 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N ALA h 61 " --> pdb=" O SER h 57 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N GLY h 69 " --> pdb=" O LEU h 65 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 11 removed outlier: 4.194A pdb=" N LYS l 9 " --> pdb=" O ASN l 5 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU l 10 " --> pdb=" O PHE l 6 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ARG l 11 " --> pdb=" O LEU l 7 " (cutoff:3.500A) Processing helix chain 'l' and resid 48 through 53 Processing helix chain 'l' and resid 54 through 69 removed outlier: 5.999A pdb=" N ILE l 60 " --> pdb=" O ASN l 56 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N ALA l 61 " --> pdb=" O SER l 57 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR l 68 " --> pdb=" O SER l 64 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLY l 69 " --> pdb=" O LEU l 65 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 29 Processing helix chain 'j' and resid 31 through 41 Processing helix chain 'm' and resid 14 through 29 Processing helix chain 'm' and resid 31 through 41 Processing helix chain 'k' and resid 11 through 16 removed outlier: 3.540A pdb=" N LEU k 15 " --> pdb=" O ARG k 11 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ILE k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 11 through 16' Processing helix chain 'k' and resid 54 through 63 removed outlier: 4.529A pdb=" N ASP k 59 " --> pdb=" O LYS k 55 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N LYS k 60 " --> pdb=" O THR k 56 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU k 61 " --> pdb=" O GLN k 57 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ARG k 62 " --> pdb=" O LEU k 58 " (cutoff:3.500A) Proline residue: k 63 - end of helix Processing helix chain 'k' and resid 88 through 93 removed outlier: 4.224A pdb=" N ILE k 92 " --> pdb=" O ARG k 88 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N LEU k 93 " --> pdb=" O GLY k 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 88 through 93' Processing helix chain 'k' and resid 104 through 109 removed outlier: 3.804A pdb=" N ARG k 108 " --> pdb=" O SER k 104 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU k 109 " --> pdb=" O LYS k 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 104 through 109' Processing helix chain 'o' and resid 52 through 63 removed outlier: 3.938A pdb=" N ARG o 63 " --> pdb=" O ARG o 59 " (cutoff:3.500A) Processing helix chain 's' and resid 114 through 130 removed outlier: 3.664A pdb=" N ASP s 129 " --> pdb=" O GLU s 125 " (cutoff:3.500A) Processing helix chain 's' and resid 133 through 175 removed outlier: 4.810A pdb=" N SER s 137 " --> pdb=" O PRO s 133 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN s 138 " --> pdb=" O GLN s 134 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N TRP s 140 " --> pdb=" O VAL s 136 " (cutoff:3.500A) Processing helix chain 't' and resid 24 through 35 removed outlier: 3.634A pdb=" N TYR t 31 " --> pdb=" O LEU t 27 " (cutoff:3.500A) Processing helix chain 't' and resid 46 through 51 removed outlier: 5.515A pdb=" N VAL t 51 " --> pdb=" O ILE t 47 " (cutoff:3.500A) Processing helix chain 't' and resid 76 through 121 Processing helix chain 'u' and resid 24 through 35 Processing helix chain 'u' and resid 46 through 51 removed outlier: 3.637A pdb=" N ILE u 50 " --> pdb=" O SER u 46 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N VAL u 51 " --> pdb=" O ILE u 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 46 through 51' Processing helix chain 'u' and resid 77 through 137 removed outlier: 4.579A pdb=" N LEU u 81 " --> pdb=" O ILE u 77 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N THR u 82 " --> pdb=" O PRO u 78 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASN u 131 " --> pdb=" O LEU u 127 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N LEU u 137 " --> pdb=" O ASP u 133 " (cutoff:3.500A) Processing helix chain 'v' and resid 24 through 35 Processing helix chain 'v' and resid 46 through 51 removed outlier: 3.506A pdb=" N ILE v 50 " --> pdb=" O SER v 46 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N VAL v 51 " --> pdb=" O ILE v 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 46 through 51' Processing helix chain 'v' and resid 76 through 127 Processing helix chain 'w' and resid 24 through 35 Processing helix chain 'w' and resid 77 through 116 Processing helix chain 'w' and resid 121 through 137 Processing helix chain 'y' and resid 3 through 36 removed outlier: 3.806A pdb=" N VAL y 35 " --> pdb=" O GLU y 31 " (cutoff:3.500A) Processing helix chain 'y' and resid 65 through 70 removed outlier: 5.502A pdb=" N HIS y 69 " --> pdb=" O GLU y 65 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N TYR y 70 " --> pdb=" O LYS y 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 65 through 70' Processing helix chain 'y' and resid 71 through 81 removed outlier: 3.546A pdb=" N ALA y 77 " --> pdb=" O GLN y 73 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N TRP y 78 " --> pdb=" O GLU y 74 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU y 79 " --> pdb=" O TYR y 75 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ARG y 80 " --> pdb=" O ASP y 76 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG y 81 " --> pdb=" O ALA y 77 " (cutoff:3.500A) Processing helix chain 'y' and resid 96 through 116 removed outlier: 3.821A pdb=" N GLN y 115 " --> pdb=" O ASN y 111 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N THR y 116 " --> pdb=" O LEU y 112 " (cutoff:3.500A) Processing helix chain 'y' and resid 157 through 185 Processing helix chain 'y' and resid 197 through 211 Processing sheet with id= 1, first strand: chain 'A' and resid 200 through 203 removed outlier: 5.439A pdb=" N LYS A 190 " --> pdb=" O ASN A 203 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 299 through 302 removed outlier: 6.743A pdb=" N LYS A 299 " --> pdb=" O MET A 493 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 977 through 984 removed outlier: 3.561A pdb=" N ASN A 974 " --> pdb=" O ASN A 977 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 1159 through 1164 removed outlier: 6.180A pdb=" N ASP A1166 " --> pdb=" O LEU A1054 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 1257 through 1262 removed outlier: 6.576A pdb=" N GLY A1284 " --> pdb=" O LEU A1302 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 1405 through 1409 removed outlier: 6.924A pdb=" N ILE A1405 " --> pdb=" O GLY A1428 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 1679 through 1684 removed outlier: 3.711A pdb=" N SER A1680 " --> pdb=" O GLU A1704 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ASP A1700 " --> pdb=" O GLU A1684 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N THR A1771 " --> pdb=" O LYS A1731 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TRP A1733 " --> pdb=" O THR A1771 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N GLY A1772 " --> pdb=" O ASN A1789 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A' and resid 1708 through 1711 Processing sheet with id= 9, first strand: chain 'A' and resid 1857 through 1864 removed outlier: 6.231A pdb=" N VAL A1857 " --> pdb=" O GLY A1877 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLY A1877 " --> pdb=" O VAL A1857 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ARG A1859 " --> pdb=" O ILE A1875 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ASP A1854 " --> pdb=" O THR A1936 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 1984 through 1990 removed outlier: 3.869A pdb=" N GLN A1985 " --> pdb=" O ILE A1893 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'A' and resid 2235 through 2239 removed outlier: 3.919A pdb=" N SER A2235 " --> pdb=" O HIS A2232 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N TYR A2208 " --> pdb=" O LYS A2222 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ASN A2181 " --> pdb=" O HIS A2336 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLN A2338 " --> pdb=" O ASN A2181 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 1877 through 1884 No H-bonds generated for sheet with id= 12 Processing sheet with id= 13, first strand: chain 'A' and resid 2202 through 2208 removed outlier: 4.576A pdb=" N VAL A2203 " --> pdb=" O THR A2261 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 2223 through 2226 Processing sheet with id= 15, first strand: chain 'B' and resid 452 through 457 removed outlier: 3.734A pdb=" N TYR B 460 " --> pdb=" O LYS B 457 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ALA B 467 " --> pdb=" O LEU B 703 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU B 703 " --> pdb=" O ALA B 467 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 516 through 521 removed outlier: 3.675A pdb=" N LEU B 630 " --> pdb=" O LYS B 556 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 851 through 855 Processing sheet with id= 18, first strand: chain 'B' and resid 987 through 991 Processing sheet with id= 19, first strand: chain 'B' and resid 1200 through 1210 removed outlier: 4.426A pdb=" N LYS B1201 " --> pdb=" O ASP B1225 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N SER B1214 " --> pdb=" O LEU B1276 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 1253 through 1259 Processing sheet with id= 21, first strand: chain 'B' and resid 1365 through 1370 removed outlier: 3.810A pdb=" N LEU B1470 " --> pdb=" O ARG B1394 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 1543 through 1551 removed outlier: 3.522A pdb=" N SER B1581 " --> pdb=" O SER B1662 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'B' and resid 1685 through 1690 No H-bonds generated for sheet with id= 23 Processing sheet with id= 24, first strand: chain 'B' and resid 1820 through 1824 Processing sheet with id= 25, first strand: chain 'B' and resid 2051 through 2057 Processing sheet with id= 26, first strand: chain 'B' and resid 2113 through 2118 removed outlier: 6.798A pdb=" N SER B2098 " --> pdb=" O ASP B2147 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'C' and resid 193 through 199 removed outlier: 3.882A pdb=" N ASN C 194 " --> pdb=" O ASP C 214 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N GLY C 140 " --> pdb=" O ALA C 215 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N ASN C 310 " --> pdb=" O MET C 263 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'C' and resid 474 through 477 removed outlier: 3.594A pdb=" N LYS C 474 " --> pdb=" O LEU C 485 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N LEU C 485 " --> pdb=" O LEU C 473 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N TRP C 469 " --> pdb=" O TYR C 489 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N VAL C 580 " --> pdb=" O THR C 498 " (cutoff:3.500A) removed outlier: 9.924A pdb=" N THR C 498 " --> pdb=" O VAL C 580 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ASP C 497 " --> pdb=" O VAL C 539 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'C' and resid 550 through 553 removed outlier: 4.212A pdb=" N ILE C 542 " --> pdb=" O VAL C 553 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N GLU C 541 " --> pdb=" O LYS C 565 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'C' and resid 632 through 637 removed outlier: 4.466A pdb=" N GLU C 641 " --> pdb=" O GLU C 637 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N VAL C 606 " --> pdb=" O SER C 671 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N GLU C 667 " --> pdb=" O LEU C 610 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'C' and resid 677 through 681 removed outlier: 4.825A pdb=" N LEU C 899 " --> pdb=" O VAL C 894 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'C' and resid 688 through 692 removed outlier: 5.144A pdb=" N ILE C 689 " --> pdb=" O VAL C 710 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL C 710 " --> pdb=" O ILE C 689 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N SER C 709 " --> pdb=" O LEU C 821 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'C' and resid 483 through 489 removed outlier: 3.938A pdb=" N GLN C 560 " --> pdb=" O ILE C 488 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'C' and resid 706 through 709 removed outlier: 3.567A pdb=" N SER C 822 " --> pdb=" O SER C 709 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'C' and resid 863 through 868 Processing sheet with id= 36, first strand: chain 'C' and resid 857 through 861 No H-bonds generated for sheet with id= 36 Processing sheet with id= 37, first strand: chain 'D' and resid 38 through 42 removed outlier: 7.258A pdb=" N ASN D 65 " --> pdb=" O SER D 87 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N SER D 87 " --> pdb=" O ASN D 65 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N TYR D 82 " --> pdb=" O THR D 99 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ASN D 93 " --> pdb=" O CYS D 88 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA D 96 " --> pdb=" O GLU D 109 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'D' and resid 55 through 60 removed outlier: 4.054A pdb=" N GLU D 56 " --> pdb=" O CYS D 51 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS D 60 " --> pdb=" O PHE D 47 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N PHE D 47 " --> pdb=" O LYS D 60 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N SER D 48 " --> pdb=" O ASN D 115 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N GLY D 111 " --> pdb=" O LEU D 52 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 128 through 132 removed outlier: 6.732A pdb=" N ILE J 425 " --> pdb=" O SER J 132 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 143 through 147 removed outlier: 8.436A pdb=" N GLU J 153 " --> pdb=" O LEU J 169 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N VAL J 166 " --> pdb=" O LYS J 175 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS J 173 " --> pdb=" O ASP J 168 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'J' and resid 186 through 191 removed outlier: 3.672A pdb=" N ASP J 187 " --> pdb=" O VAL J 200 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N TYR J 196 " --> pdb=" O SER J 191 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N THR J 205 " --> pdb=" O SER J 201 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'J' and resid 228 through 233 removed outlier: 5.399A pdb=" N LEU J 238 " --> pdb=" O HIS J 233 " (cutoff:3.500A) removed outlier: 9.177A pdb=" N ASP J 237 " --> pdb=" O MET J 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY J 243 " --> pdb=" O VAL J 247 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N VAL J 247 " --> pdb=" O GLY J 243 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE J 260 " --> pdb=" O LEU J 250 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 270 through 275 removed outlier: 4.599A pdb=" N GLN J 280 " --> pdb=" O THR J 275 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL J 281 " --> pdb=" O TRP J 293 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N THR J 289 " --> pdb=" O SER J 285 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'J' and resid 313 through 317 removed outlier: 3.699A pdb=" N ALA J 313 " --> pdb=" O ALA J 326 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N SER J 322 " --> pdb=" O HIS J 317 " (cutoff:3.500A) removed outlier: 8.877A pdb=" N PHE J 321 " --> pdb=" O LEU J 336 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N SER J 333 " --> pdb=" O LEU J 342 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'J' and resid 355 through 359 removed outlier: 3.669A pdb=" N THR J 355 " --> pdb=" O GLY J 367 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N VAL J 363 " --> pdb=" O ASN J 359 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLY J 371 " --> pdb=" O THR J 389 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'J' and resid 403 through 408 removed outlier: 5.654A pdb=" N ARG J 413 " --> pdb=" O ASP J 408 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'J' and resid 163 through 166 removed outlier: 3.505A pdb=" N THR J 176 " --> pdb=" O VAL J 166 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'J' and resid 413 through 418 removed outlier: 4.071A pdb=" N SER J 422 " --> pdb=" O GLU J 418 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'K' and resid 102 through 106 removed outlier: 5.103A pdb=" N ALA K 102 " --> pdb=" O VAL K 114 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 29 through 32 removed outlier: 3.676A pdb=" N LYS M 36 " --> pdb=" O ASN M 31 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 171 through 177 removed outlier: 6.118A pdb=" N LYS M 135 " --> pdb=" O PHE M 186 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR M 136 " --> pdb=" O ALA M 226 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'N' and resid 25 through 29 Processing sheet with id= 53, first strand: chain 'N' and resid 204 through 208 Processing sheet with id= 54, first strand: chain 'N' and resid 278 through 282 Processing sheet with id= 55, first strand: chain 'N' and resid 44 through 47 removed outlier: 5.354A pdb=" N TYR N 44 " --> pdb=" O THR N 58 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'Q' and resid 367 through 372 removed outlier: 6.403A pdb=" N GLN Q 367 " --> pdb=" O LEU Q 499 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N CYS Q 469 " --> pdb=" O SER Q 399 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'Q' and resid 605 through 611 removed outlier: 3.953A pdb=" N CYS Q 656 " --> pdb=" O PHE Q 569 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'Q' and resid 657 through 666 removed outlier: 6.302A pdb=" N TYR Q 658 " --> pdb=" O PRO Q 677 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LYS Q 660 " --> pdb=" O ILE Q 675 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N ILE Q 675 " --> pdb=" O LYS Q 660 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LYS Q 662 " --> pdb=" O LEU Q 673 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N LEU Q 673 " --> pdb=" O LYS Q 662 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N TYR Q 664 " --> pdb=" O ASP Q 671 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP Q 671 " --> pdb=" O TYR Q 664 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N LEU Q 956 " --> pdb=" O GLY Q 669 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N GLU Q 955 " --> pdb=" O CYS Q 965 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'Q' and resid 914 through 917 removed outlier: 4.624A pdb=" N TYR Q 950 " --> pdb=" O VAL Q 970 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N CYS Q 966 " --> pdb=" O HIS Q 954 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'W' and resid 12 through 16 removed outlier: 3.741A pdb=" N ASP W 26 " --> pdb=" O VAL W 16 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N GLY W 82 " --> pdb=" O LEU W 59 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N SER W 104 " --> pdb=" O LEU W 81 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE W 130 " --> pdb=" O LEU W 103 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Y' and resid 29 through 33 removed outlier: 3.608A pdb=" N LYS Y 60 " --> pdb=" O THR Y 75 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Y' and resid 90 through 93 removed outlier: 5.256A pdb=" N ASN Y 90 " --> pdb=" O VAL Y 101 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N VAL Y 101 " --> pdb=" O ASN Y 90 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 99 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'b' and resid 43 through 46 Processing sheet with id= 64, first strand: chain 'b' and resid 77 through 83 removed outlier: 5.732A pdb=" N GLU b 47 " --> pdb=" O GLN b 33 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N GLN b 33 " --> pdb=" O GLU b 47 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N TYR b 18 " --> pdb=" O LEU b 34 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LYS b 19 " --> pdb=" O GLU b 98 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER b 94 " --> pdb=" O LEU b 23 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'd' and resid 55 through 60 removed outlier: 4.321A pdb=" N ALA d 55 " --> pdb=" O GLU d 51 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ASP d 46 " --> pdb=" O LYS d 32 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N LYS d 32 " --> pdb=" O ASP d 46 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N HIS d 17 " --> pdb=" O LEU d 33 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'n' and resid 55 through 60 removed outlier: 4.277A pdb=" N ALA n 55 " --> pdb=" O GLU n 51 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N ASP n 46 " --> pdb=" O LYS n 32 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N LYS n 32 " --> pdb=" O ASP n 46 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N HIS n 17 " --> pdb=" O LEU n 33 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'e' and resid 57 through 62 removed outlier: 6.083A pdb=" N GLY e 36 " --> pdb=" O VAL e 62 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'p' and resid 57 through 62 removed outlier: 6.201A pdb=" N GLY p 36 " --> pdb=" O VAL p 62 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'f' and resid 65 through 69 removed outlier: 3.953A pdb=" N GLY f 66 " --> pdb=" O GLU f 58 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N GLU f 55 " --> pdb=" O THR f 41 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N THR f 41 " --> pdb=" O GLU f 55 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N THR f 36 " --> pdb=" O LEU f 31 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N HIS f 25 " --> pdb=" O LEU f 42 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR f 80 " --> pdb=" O LYS f 30 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'q' and resid 65 through 69 removed outlier: 3.994A pdb=" N GLY q 66 " --> pdb=" O GLU q 58 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA q 56 " --> pdb=" O LEU q 68 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N GLU q 55 " --> pdb=" O THR q 41 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N THR q 41 " --> pdb=" O GLU q 55 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N THR q 36 " --> pdb=" O LEU q 31 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N HIS q 25 " --> pdb=" O LEU q 42 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N TYR q 80 " --> pdb=" O LYS q 30 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'g' and resid 54 through 57 removed outlier: 7.045A pdb=" N ALA g 43 " --> pdb=" O LEU g 57 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LYS g 24 " --> pdb=" O ILE g 46 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ARG g 23 " --> pdb=" O ILE g 19 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE g 19 " --> pdb=" O ARG g 23 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LYS g 13 " --> pdb=" O LEU g 29 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'r' and resid 54 through 57 removed outlier: 7.409A pdb=" N ALA r 43 " --> pdb=" O LEU r 57 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LYS r 24 " --> pdb=" O ILE r 46 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ARG r 23 " --> pdb=" O ILE r 19 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LEU r 29 " --> pdb=" O LYS r 13 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N LYS r 13 " --> pdb=" O LEU r 29 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'h' and resid 79 through 82 removed outlier: 4.146A pdb=" N THR h 23 " --> pdb=" O LEU h 19 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'l' and resid 79 through 82 removed outlier: 3.843A pdb=" N THR l 23 " --> pdb=" O LEU l 19 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'j' and resid 84 through 91 removed outlier: 4.132A pdb=" N HIS j 52 " --> pdb=" O LEU j 48 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL j 103 " --> pdb=" O SER j 47 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'm' and resid 84 through 91 removed outlier: 3.512A pdb=" N ARG m 89 " --> pdb=" O GLU m 74 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N HIS m 52 " --> pdb=" O LEU m 48 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL m 103 " --> pdb=" O SER m 47 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'k' and resid 77 through 82 removed outlier: 4.335A pdb=" N ARG k 28 " --> pdb=" O THR k 24 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS k 19 " --> pdb=" O GLU k 98 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER k 94 " --> pdb=" O LEU k 23 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'o' and resid 156 through 160 removed outlier: 3.710A pdb=" N GLY o 160 " --> pdb=" O GLY o 449 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N GLY o 449 " --> pdb=" O GLY o 160 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'o' and resid 167 through 170 removed outlier: 7.539A pdb=" N HIS o 176 " --> pdb=" O PHE o 192 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N ILE o 189 " --> pdb=" O LEU o 199 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLU o 197 " --> pdb=" O ASP o 191 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'o' and resid 211 through 215 removed outlier: 5.529A pdb=" N SER o 220 " --> pdb=" O THR o 215 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N ARG o 228 " --> pdb=" O LEU o 246 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N THR o 242 " --> pdb=" O ILE o 232 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'o' and resid 252 through 256 removed outlier: 3.748A pdb=" N ASP o 252 " --> pdb=" O GLY o 266 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N GLU o 262 " --> pdb=" O ARG o 256 " (cutoff:3.500A) removed outlier: 8.683A pdb=" N HIS o 261 " --> pdb=" O ASP o 277 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS o 271 " --> pdb=" O LEU o 267 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN o 287 " --> pdb=" O HIS o 274 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'o' and resid 298 through 302 removed outlier: 5.853A pdb=" N LYS o 307 " --> pdb=" O PHE o 302 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS o 329 " --> pdb=" O ILE o 319 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'o' and resid 341 through 345 removed outlier: 3.996A pdb=" N PHE o 341 " --> pdb=" O GLN o 354 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N TYR o 350 " --> pdb=" O HIS o 345 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ASN o 349 " --> pdb=" O LEU o 365 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ARG o 359 " --> pdb=" O SER o 355 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER o 362 " --> pdb=" O LYS o 375 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N LYS o 375 " --> pdb=" O SER o 362 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'o' and resid 389 through 392 removed outlier: 5.332A pdb=" N TYR o 397 " --> pdb=" O SER o 392 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N ILE o 398 " --> pdb=" O THR o 409 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N THR o 409 " --> pdb=" O ILE o 398 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N SER o 400 " --> pdb=" O LEU o 407 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N LEU o 407 " --> pdb=" O SER o 400 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N ASP o 402 " --> pdb=" O SER o 405 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASN o 419 " --> pdb=" O THR o 409 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'o' and resid 186 through 189 removed outlier: 3.897A pdb=" N ARG o 200 " --> pdb=" O ILE o 189 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 't' and resid 14 through 17 Processing sheet with id= 87, first strand: chain 'u' and resid 14 through 17 removed outlier: 3.830A pdb=" N THR u 21 " --> pdb=" O SER u 16 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'v' and resid 14 through 17 removed outlier: 3.578A pdb=" N THR v 21 " --> pdb=" O SER v 16 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'w' and resid 14 through 17 removed outlier: 3.533A pdb=" N THR w 21 " --> pdb=" O SER w 16 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'w' and resid 179 through 183 removed outlier: 6.589A pdb=" N ILE w 498 " --> pdb=" O LEU w 183 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'w' and resid 196 through 201 removed outlier: 4.812A pdb=" N TYR w 205 " --> pdb=" O ASN w 201 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'w' and resid 248 through 253 removed outlier: 3.651A pdb=" N ILE w 248 " --> pdb=" O LEU w 260 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG w 256 " --> pdb=" O GLY w 252 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N ASN w 255 " --> pdb=" O ASP w 270 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ASP w 270 " --> pdb=" O ASN w 255 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N LEU w 257 " --> pdb=" O ILE w 268 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ILE w 268 " --> pdb=" O LEU w 257 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LEU w 259 " --> pdb=" O ILE w 266 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ILE w 266 " --> pdb=" O LEU w 259 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N TYR w 261 " --> pdb=" O ASN w 264 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE w 268 " --> pdb=" O LEU w 277 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS w 275 " --> pdb=" O ASP w 270 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'w' and resid 290 through 293 removed outlier: 6.250A pdb=" N ILE w 311 " --> pdb=" O VAL w 324 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N SER w 320 " --> pdb=" O SER w 315 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'w' and resid 335 through 339 removed outlier: 5.492A pdb=" N LEU w 344 " --> pdb=" O HIS w 339 " (cutoff:3.500A) removed outlier: 7.476A pdb=" N LEU w 343 " --> pdb=" O LEU w 359 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N GLY w 352 " --> pdb=" O VAL w 371 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N VAL w 371 " --> pdb=" O GLY w 352 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU w 354 " --> pdb=" O PHE w 369 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'w' and resid 379 through 383 removed outlier: 5.179A pdb=" N TRP w 388 " --> pdb=" O ALA w 383 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N TYR w 387 " --> pdb=" O LEU w 402 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'w' and resid 423 through 429 removed outlier: 8.329A pdb=" N THR w 423 " --> pdb=" O ASN w 440 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ASN w 434 " --> pdb=" O ASP w 429 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N LYS w 433 " --> pdb=" O PHE w 450 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER w 444 " --> pdb=" O SER w 439 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ILE w 447 " --> pdb=" O ASP w 460 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASN w 456 " --> pdb=" O ASP w 451 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'w' and resid 476 through 481 Processing sheet with id= 98, first strand: chain 'w' and resid 264 through 268 removed outlier: 5.994A pdb=" N ASN w 264 " --> pdb=" O VAL w 282 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'w' and resid 443 through 447 removed outlier: 6.427A pdb=" N ASN w 443 " --> pdb=" O LEU w 465 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'w' and resid 486 through 491 removed outlier: 4.370A pdb=" N ILE w 486 " --> pdb=" O LEU w 501 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'y' and resid 142 through 147 removed outlier: 5.060A pdb=" N LYS y 142 " --> pdb=" O ALA y 155 " (cutoff:3.500A) 4894 hydrogen bonds defined for protein. 14472 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 365 hydrogen bonds 652 hydrogen bond angles 0 basepair planarities 149 basepair parallelities 253 stacking parallelities Total time for adding SS restraints: 61.51 Time building geometry restraints manager: 30.41 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 18569 1.32 - 1.46: 34486 1.46 - 1.59: 57668 1.59 - 1.72: 927 1.72 - 1.86: 630 Bond restraints: 112280 Sorted by residual: bond pdb=" CB LYS s 122 " pdb=" CG LYS s 122 " ideal model delta sigma weight residual 1.520 1.324 0.196 3.00e-02 1.11e+03 4.29e+01 bond pdb=" C ASN B 500 " pdb=" N PRO B 501 " ideal model delta sigma weight residual 1.334 1.456 -0.122 2.34e-02 1.83e+03 2.71e+01 bond pdb=" C ASP T 149 " pdb=" N PRO T 150 " ideal model delta sigma weight residual 1.334 1.445 -0.111 2.34e-02 1.83e+03 2.23e+01 bond pdb=" CB TRP B 756 " pdb=" CG TRP B 756 " ideal model delta sigma weight residual 1.498 1.644 -0.146 3.10e-02 1.04e+03 2.21e+01 bond pdb=" CB THR B 803 " pdb=" CG2 THR B 803 " ideal model delta sigma weight residual 1.521 1.370 0.151 3.30e-02 9.18e+02 2.10e+01 ... (remaining 112275 not shown) Histogram of bond angle deviations from ideal: 92.92 - 101.83: 723 101.83 - 110.75: 37001 110.75 - 119.66: 64891 119.66 - 128.57: 50356 128.57 - 137.49: 1465 Bond angle restraints: 154436 Sorted by residual: angle pdb=" CA TYR Q 712 " pdb=" CB TYR Q 712 " pdb=" CG TYR Q 712 " ideal model delta sigma weight residual 113.90 97.68 16.22 1.80e+00 3.09e-01 8.12e+01 angle pdb=" O3' G 2 120 " pdb=" C3' G 2 120 " pdb=" C2' G 2 120 " ideal model delta sigma weight residual 109.50 121.85 -12.35 1.50e+00 4.44e-01 6.78e+01 angle pdb=" C3' A 5 128 " pdb=" O3' A 5 128 " pdb=" P G 5 129 " ideal model delta sigma weight residual 120.20 132.30 -12.10 1.50e+00 4.44e-01 6.50e+01 angle pdb=" C3' G 2 120 " pdb=" O3' G 2 120 " pdb=" P C 2 121 " ideal model delta sigma weight residual 120.20 131.84 -11.64 1.50e+00 4.44e-01 6.02e+01 angle pdb=" CA ILE B1605 " pdb=" CB ILE B1605 " pdb=" CG2 ILE B1605 " ideal model delta sigma weight residual 110.50 122.19 -11.69 1.70e+00 3.46e-01 4.73e+01 ... (remaining 154431 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 66857 35.96 - 71.91: 1880 71.91 - 107.87: 264 107.87 - 143.82: 28 143.82 - 179.78: 12 Dihedral angle restraints: 69041 sinusoidal: 32847 harmonic: 36194 Sorted by residual: dihedral pdb=" C4' A I 81 " pdb=" C3' A I 81 " pdb=" C2' A I 81 " pdb=" C1' A I 81 " ideal model delta sinusoidal sigma weight residual 36.00 -39.41 75.41 1 8.00e+00 1.56e-02 1.12e+02 dihedral pdb=" C4' A I 78 " pdb=" C3' A I 78 " pdb=" C2' A I 78 " pdb=" C1' A I 78 " ideal model delta sinusoidal sigma weight residual 36.00 -36.54 72.54 1 8.00e+00 1.56e-02 1.05e+02 dihedral pdb=" C4' U I 85 " pdb=" C3' U I 85 " pdb=" C2' U I 85 " pdb=" C1' U I 85 " ideal model delta sinusoidal sigma weight residual 36.00 -35.80 71.80 1 8.00e+00 1.56e-02 1.03e+02 ... (remaining 69038 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.990: 17994 0.990 - 1.981: 0 1.981 - 2.971: 0 2.971 - 3.962: 0 3.962 - 4.952: 3 Chirality restraints: 17997 Sorted by residual: chirality pdb=" C4 KGN A2500 " pdb=" C3 KGN A2500 " pdb=" C5 KGN A2500 " pdb=" O14 KGN A2500 " both_signs ideal model delta sigma weight residual False -2.50 2.45 -4.95 2.00e-01 2.50e+01 6.13e+02 chirality pdb=" C5 KGN A2500 " pdb=" C4 KGN A2500 " pdb=" C6 KGN A2500 " pdb=" O15 KGN A2500 " both_signs ideal model delta sigma weight residual False 2.36 -2.55 4.91 2.00e-01 2.50e+01 6.03e+02 chirality pdb=" C2 KGN A2500 " pdb=" C1 KGN A2500 " pdb=" C3 KGN A2500 " pdb=" O12 KGN A2500 " both_signs ideal model delta sigma weight residual False -2.37 2.47 -4.85 2.00e-01 2.50e+01 5.87e+02 ... (remaining 17994 not shown) Planarity restraints: 17650 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG T 726 " -0.036 2.00e-02 2.50e+03 7.15e-02 5.11e+01 pdb=" C ARG T 726 " 0.124 2.00e-02 2.50e+03 pdb=" O ARG T 726 " -0.046 2.00e-02 2.50e+03 pdb=" N GLU T 727 " -0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER T 546 " 0.035 2.00e-02 2.50e+03 6.93e-02 4.81e+01 pdb=" C SER T 546 " -0.120 2.00e-02 2.50e+03 pdb=" O SER T 546 " 0.045 2.00e-02 2.50e+03 pdb=" N LYS T 547 " 0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR Q 388 " -0.041 2.00e-02 2.50e+03 4.12e-02 3.39e+01 pdb=" CG TYR Q 388 " 0.007 2.00e-02 2.50e+03 pdb=" CD1 TYR Q 388 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 TYR Q 388 " -0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR Q 388 " 0.040 2.00e-02 2.50e+03 pdb=" CE2 TYR Q 388 " 0.046 2.00e-02 2.50e+03 pdb=" CZ TYR Q 388 " 0.036 2.00e-02 2.50e+03 pdb=" OH TYR Q 388 " -0.083 2.00e-02 2.50e+03 ... (remaining 17647 not shown) Histogram of nonbonded interaction distances: 1.60 - 2.31: 19 2.31 - 3.02: 53560 3.02 - 3.73: 200280 3.73 - 4.43: 317676 4.43 - 5.14: 508940 Nonbonded interactions: 1080475 Sorted by model distance: nonbonded pdb=" P G I 1 " pdb=" O2' A I 70 " model vdw 1.604 3.400 nonbonded pdb=" OG SER C 190 " pdb="MG MG C1100 " model vdw 2.034 2.170 nonbonded pdb=" OP1 G I 1 " pdb="MG MG 6 201 " model vdw 2.036 2.170 nonbonded pdb=" OP1 G 6 78 " pdb="MG MG 6 201 " model vdw 2.041 2.170 nonbonded pdb="MG MG C1100 " pdb=" O2B GTP C1101 " model vdw 2.048 2.170 ... (remaining 1080470 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 'b' selection = (chain 'k' and resid 3 through 102) } ncs_group { reference = chain 'd' selection = chain 'n' } ncs_group { reference = chain 'e' selection = chain 'p' } ncs_group { reference = chain 'f' selection = chain 'q' } ncs_group { reference = chain 'g' selection = chain 'r' } ncs_group { reference = chain 'h' selection = chain 'l' } ncs_group { reference = chain 'j' selection = chain 'm' } ncs_group { reference = (chain 't' and (resid 1 through 54 or resid 77 through 126)) selection = (chain 'u' and (resid 1 through 54 or resid 77 through 126)) selection = (chain 'v' and (resid 1 through 54 or resid 77 through 126)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 2.250 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: 0.080 Extract box with map and model: 16.220 Check model and map are aligned: 1.190 Set scattering table: 0.720 Process input model: 300.450 Find NCS groups from input model: 2.750 Set up NCS constraints: 0.710 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:8.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 332.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6255 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 : 0.010 0.196 112280 Z= 0.636 Angle : 1.402 17.752 154436 Z= 0.791 Chirality : 0.099 4.952 17997 Planarity : 0.011 0.188 17650 Dihedral : 16.626 179.779 45449 Min Nonbonded Distance : 1.604 Molprobity Statistics. All-atom Clashscore : 0.26 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.51 % Favored : 97.44 % Rotamer: Outliers : 0.17 % Allowed : 4.59 % Favored : 95.24 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 1.21 % 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: -0.42 (0.07), residues: 11940 helix: -0.28 (0.06), residues: 5364 sheet: -0.05 (0.13), residues: 1631 loop : -0.12 (0.09), residues: 4945 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.005 TRP A2152 HIS 0.040 0.005 HIS B1279 PHE 0.081 0.006 PHE Q 763 TYR 0.084 0.007 TYR k 30 ARG 0.036 0.003 ARG C 132 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2765 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 2747 time to evaluate : 8.527 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 152 LYS cc_start: 0.7611 (tttp) cc_final: 0.7210 (tptm) REVERT: A 154 TYR cc_start: 0.8173 (m-80) cc_final: 0.7820 (m-80) REVERT: A 187 LYS cc_start: 0.8322 (tttm) cc_final: 0.8000 (tttt) REVERT: A 226 ARG cc_start: 0.7018 (mtp-110) cc_final: 0.6595 (mtm110) REVERT: A 230 ASP cc_start: 0.6258 (m-30) cc_final: 0.5967 (m-30) REVERT: A 244 ASP cc_start: 0.7630 (m-30) cc_final: 0.7351 (m-30) REVERT: A 253 GLN cc_start: 0.7804 (mt0) cc_final: 0.7300 (mt0) REVERT: A 256 GLU cc_start: 0.7750 (tt0) cc_final: 0.7492 (tt0) REVERT: A 257 ASN cc_start: 0.7838 (m-40) cc_final: 0.6823 (p0) REVERT: A 262 ASP cc_start: 0.7727 (m-30) cc_final: 0.7496 (m-30) REVERT: A 277 LYS cc_start: 0.8043 (tttm) cc_final: 0.7656 (tttp) REVERT: A 291 LYS cc_start: 0.8338 (pttt) cc_final: 0.7882 (mtmt) REVERT: A 304 ASP cc_start: 0.6678 (p0) cc_final: 0.6453 (p0) REVERT: A 307 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7236 (mt-10) REVERT: A 372 ARG cc_start: 0.6908 (mtt90) cc_final: 0.6359 (mtp85) REVERT: A 456 GLU cc_start: 0.7621 (mp0) cc_final: 0.7401 (mp0) REVERT: A 477 MET cc_start: 0.8641 (mtt) cc_final: 0.8420 (mtp) REVERT: A 524 LYS cc_start: 0.7538 (mmtm) cc_final: 0.6853 (mmtm) REVERT: A 541 ASN cc_start: 0.8573 (m-40) cc_final: 0.8162 (m-40) REVERT: A 546 LYS cc_start: 0.7857 (mmtp) cc_final: 0.7540 (mtpt) REVERT: A 594 ASP cc_start: 0.6574 (m-30) cc_final: 0.6350 (m-30) REVERT: A 604 THR cc_start: 0.8127 (t) cc_final: 0.7911 (m) REVERT: A 678 ARG cc_start: 0.7239 (ttm-80) cc_final: 0.6674 (ttt-90) REVERT: A 690 LYS cc_start: 0.8057 (mmtt) cc_final: 0.7743 (mmtp) REVERT: A 693 LYS cc_start: 0.8213 (tttp) cc_final: 0.7545 (ttmt) REVERT: A 757 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7320 (mm-30) REVERT: A 809 LYS cc_start: 0.7228 (tttt) cc_final: 0.6642 (tppt) REVERT: A 811 ILE cc_start: 0.7962 (mm) cc_final: 0.7706 (mm) REVERT: A 842 LYS cc_start: 0.7869 (tttm) cc_final: 0.7309 (tppp) REVERT: A 844 MET cc_start: 0.6798 (tpp) cc_final: 0.6592 (mmm) REVERT: A 865 ARG cc_start: 0.6528 (mtm110) cc_final: 0.6295 (mtp-110) REVERT: A 866 GLN cc_start: 0.6722 (mm-40) cc_final: 0.6512 (mm110) REVERT: A 886 MET cc_start: 0.7752 (tpt) cc_final: 0.7001 (tpp) REVERT: A 888 GLU cc_start: 0.6609 (tt0) cc_final: 0.5869 (tp30) REVERT: A 910 LYS cc_start: 0.6847 (mttt) cc_final: 0.6505 (mtmp) REVERT: A 918 ASP cc_start: 0.7602 (t70) cc_final: 0.7395 (t70) REVERT: A 920 LYS cc_start: 0.6813 (ttpp) cc_final: 0.6501 (ttmt) REVERT: A 942 GLU cc_start: 0.7133 (tt0) cc_final: 0.6660 (tt0) REVERT: A 945 ASP cc_start: 0.6731 (m-30) cc_final: 0.6415 (m-30) REVERT: A 961 GLN cc_start: 0.7754 (tt0) cc_final: 0.7546 (tt0) REVERT: A 965 LYS cc_start: 0.8278 (mttp) cc_final: 0.7968 (mmtt) REVERT: A 979 SER cc_start: 0.8509 (p) cc_final: 0.8172 (m) REVERT: A 989 LYS cc_start: 0.7885 (ttmt) cc_final: 0.7532 (ttpt) REVERT: A 1005 GLN cc_start: 0.7778 (mm110) cc_final: 0.7487 (mm110) REVERT: A 1027 LYS cc_start: 0.7757 (mtpt) cc_final: 0.7524 (mttp) REVERT: A 1051 GLU cc_start: 0.7007 (tt0) cc_final: 0.6696 (tt0) REVERT: A 1054 LEU cc_start: 0.7916 (mt) cc_final: 0.7618 (mp) REVERT: A 1077 ASN cc_start: 0.7743 (m-40) cc_final: 0.7434 (m-40) REVERT: A 1085 LYS cc_start: 0.8527 (tptp) cc_final: 0.8087 (tmtt) REVERT: A 1122 ASP cc_start: 0.8189 (m-30) cc_final: 0.7542 (m-30) REVERT: A 1129 GLU cc_start: 0.6554 (mp0) cc_final: 0.6271 (mp0) REVERT: A 1153 GLU cc_start: 0.7359 (tt0) cc_final: 0.7107 (tt0) REVERT: A 1176 GLU cc_start: 0.6652 (pm20) cc_final: 0.6264 (pm20) REVERT: A 1209 LYS cc_start: 0.7535 (tttm) cc_final: 0.7312 (tmtp) REVERT: A 1214 ARG cc_start: 0.7274 (mtt180) cc_final: 0.6866 (mtt-85) REVERT: A 1244 GLU cc_start: 0.7324 (mp0) cc_final: 0.6881 (mp0) REVERT: A 1253 LYS cc_start: 0.7656 (pttt) cc_final: 0.7256 (ptpt) REVERT: A 1262 MET cc_start: 0.8531 (ttm) cc_final: 0.8177 (ttm) REVERT: A 1266 GLU cc_start: 0.7873 (mm-30) cc_final: 0.7601 (mm-30) REVERT: A 1306 GLU cc_start: 0.6413 (tp30) cc_final: 0.6203 (tm-30) REVERT: A 1311 LYS cc_start: 0.7463 (mttt) cc_final: 0.7183 (mtpp) REVERT: A 1321 MET cc_start: 0.7620 (ttm) cc_final: 0.7240 (ttm) REVERT: A 1330 LYS cc_start: 0.7543 (mttt) cc_final: 0.6658 (mtpp) REVERT: A 1358 ASP cc_start: 0.7004 (t70) cc_final: 0.6527 (t70) REVERT: A 1362 LYS cc_start: 0.8475 (mttt) cc_final: 0.8024 (mtmm) REVERT: A 1366 ARG cc_start: 0.7495 (mtm-85) cc_final: 0.7124 (mtm-85) REVERT: A 1416 LYS cc_start: 0.7466 (mmtp) cc_final: 0.7098 (mttm) REVERT: A 1499 ARG cc_start: 0.6944 (tmt-80) cc_final: 0.5774 (tpp-160) REVERT: A 1512 ARG cc_start: 0.7762 (ttt90) cc_final: 0.7407 (ttm-80) REVERT: A 1515 LYS cc_start: 0.7921 (mttt) cc_final: 0.7698 (mttm) REVERT: A 1535 LYS cc_start: 0.7020 (ttpt) cc_final: 0.6780 (mmmt) REVERT: A 1574 PHE cc_start: 0.7005 (p90) cc_final: 0.6453 (p90) REVERT: A 1581 PHE cc_start: 0.7463 (t80) cc_final: 0.7172 (t80) REVERT: A 1585 MET cc_start: 0.7801 (mmp) cc_final: 0.7170 (tpt) REVERT: A 1600 GLN cc_start: 0.7189 (mm-40) cc_final: 0.6360 (mm110) REVERT: A 1662 VAL cc_start: 0.8150 (t) cc_final: 0.7857 (t) REVERT: A 1668 ILE cc_start: 0.8152 (tt) cc_final: 0.7859 (tt) REVERT: A 1670 ASP cc_start: 0.6159 (m-30) cc_final: 0.5809 (t0) REVERT: A 1683 LYS cc_start: 0.7821 (ttpp) cc_final: 0.7335 (ttpp) REVERT: A 1689 ARG cc_start: 0.7430 (mtm180) cc_final: 0.6914 (mtp85) REVERT: A 1728 ILE cc_start: 0.7075 (tt) cc_final: 0.6696 (pp) REVERT: A 1757 LEU cc_start: 0.7664 (mt) cc_final: 0.7358 (mp) REVERT: A 1784 TYR cc_start: 0.7969 (p90) cc_final: 0.7483 (p90) REVERT: A 1806 MET cc_start: 0.8174 (mmm) cc_final: 0.7356 (mmm) REVERT: A 1807 LYS cc_start: 0.8044 (tppt) cc_final: 0.7721 (tppt) REVERT: A 1821 LYS cc_start: 0.6885 (mttm) cc_final: 0.6388 (tmtt) REVERT: A 1824 GLN cc_start: 0.7276 (mt0) cc_final: 0.6842 (mt0) REVERT: A 1826 TYR cc_start: 0.6975 (m-80) cc_final: 0.6255 (m-80) REVERT: A 1827 GLN cc_start: 0.6920 (tt0) cc_final: 0.6714 (tt0) REVERT: A 1916 GLU cc_start: 0.7048 (mm-30) cc_final: 0.6556 (mp0) REVERT: A 1940 MET cc_start: 0.6981 (mmm) cc_final: 0.6681 (tpp) REVERT: A 1970 SER cc_start: 0.8309 (m) cc_final: 0.7981 (t) REVERT: B 668 ILE cc_start: 0.0872 (OUTLIER) cc_final: 0.0356 (pt) REVERT: B 1527 MET cc_start: 0.3498 (mtt) cc_final: 0.2899 (mpt) REVERT: B 1609 MET cc_start: 0.7521 (mpp) cc_final: 0.6530 (mpp) REVERT: B 2003 LYS cc_start: 0.9500 (tttt) cc_final: 0.9193 (tmmt) REVERT: B 2163 LYS cc_start: 0.7427 (mptt) cc_final: 0.6880 (mmtm) REVERT: C 77 LEU cc_start: 0.8038 (mt) cc_final: 0.7566 (mt) REVERT: C 78 MET cc_start: 0.6958 (mmt) cc_final: 0.6651 (mmt) REVERT: C 82 ASN cc_start: 0.8082 (m-40) cc_final: 0.7646 (m-40) REVERT: C 84 GLN cc_start: 0.8023 (mt0) cc_final: 0.7435 (mt0) REVERT: C 92 GLU cc_start: 0.7755 (tp30) cc_final: 0.7126 (tm-30) REVERT: C 97 ARG cc_start: 0.6897 (mtt180) cc_final: 0.6318 (mtt180) REVERT: C 99 LYS cc_start: 0.7412 (mttt) cc_final: 0.7129 (mtmm) REVERT: C 102 GLU cc_start: 0.7813 (mp0) cc_final: 0.7612 (pp20) REVERT: C 115 LYS cc_start: 0.8201 (mmtt) cc_final: 0.7864 (mmtm) REVERT: C 126 MET cc_start: 0.8705 (ptp) cc_final: 0.8411 (ptp) REVERT: C 159 LYS cc_start: 0.8170 (mttt) cc_final: 0.7725 (mttm) REVERT: C 160 ARG cc_start: 0.7611 (ttt90) cc_final: 0.7284 (ttt180) REVERT: C 166 LYS cc_start: 0.7650 (mmtt) cc_final: 0.7187 (ttmm) REVERT: C 182 LYS cc_start: 0.7243 (tptp) cc_final: 0.6694 (mmmm) REVERT: C 206 LYS cc_start: 0.8176 (tttt) cc_final: 0.7621 (tttt) REVERT: C 232 SER cc_start: 0.9014 (m) cc_final: 0.8735 (m) REVERT: C 251 GLN cc_start: 0.8544 (tp40) cc_final: 0.7623 (tp40) REVERT: C 254 LYS cc_start: 0.7803 (mttt) cc_final: 0.7242 (mmmm) REVERT: C 258 LYS cc_start: 0.8195 (tttt) cc_final: 0.7756 (tttp) REVERT: C 303 VAL cc_start: 0.8571 (p) cc_final: 0.8307 (t) REVERT: C 308 ASP cc_start: 0.8244 (m-30) cc_final: 0.7879 (m-30) REVERT: C 309 ASN cc_start: 0.8068 (p0) cc_final: 0.7827 (p0) REVERT: C 310 ASN cc_start: 0.7226 (m-40) cc_final: 0.6895 (m-40) REVERT: C 343 ASP cc_start: 0.7711 (m-30) cc_final: 0.7444 (m-30) REVERT: C 347 ARG cc_start: 0.8390 (mtt90) cc_final: 0.8177 (mtt90) REVERT: C 356 LYS cc_start: 0.8739 (mtmt) cc_final: 0.8409 (mtpp) REVERT: C 362 LYS cc_start: 0.7771 (mttt) cc_final: 0.7385 (tmmt) REVERT: C 405 ARG cc_start: 0.7801 (mtt90) cc_final: 0.7573 (mpt-90) REVERT: C 411 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6966 (mm-30) REVERT: C 441 ARG cc_start: 0.7470 (mmm160) cc_final: 0.7222 (mmm-85) REVERT: C 447 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7423 (mt-10) REVERT: C 494 LYS cc_start: 0.8518 (mmtp) cc_final: 0.7863 (mtmm) REVERT: C 497 ASP cc_start: 0.7256 (t0) cc_final: 0.7036 (t0) REVERT: C 536 SER cc_start: 0.7977 (p) cc_final: 0.7728 (m) REVERT: C 541 GLU cc_start: 0.7644 (tp30) cc_final: 0.7415 (tp30) REVERT: C 558 LYS cc_start: 0.8228 (tttt) cc_final: 0.7792 (tttp) REVERT: C 596 ASP cc_start: 0.8520 (t0) cc_final: 0.8283 (t0) REVERT: C 608 GLN cc_start: 0.8049 (tt0) cc_final: 0.7823 (tt0) REVERT: C 613 ARG cc_start: 0.7746 (ttp-170) cc_final: 0.7379 (tmm-80) REVERT: C 635 LYS cc_start: 0.7699 (ptpp) cc_final: 0.7396 (pttm) REVERT: C 665 LYS cc_start: 0.7943 (mtpp) cc_final: 0.7513 (mttp) REVERT: C 669 LYS cc_start: 0.8257 (mtmt) cc_final: 0.7917 (mtmm) REVERT: C 721 GLN cc_start: 0.7816 (mt0) cc_final: 0.7604 (tp-100) REVERT: C 766 TRP cc_start: 0.7911 (m-10) cc_final: 0.7424 (m100) REVERT: C 770 ASN cc_start: 0.8715 (m-40) cc_final: 0.8386 (m110) REVERT: C 804 LYS cc_start: 0.7513 (ttmm) cc_final: 0.7236 (ttmm) REVERT: C 842 MET cc_start: 0.8443 (tpt) cc_final: 0.8028 (tpt) REVERT: C 858 LEU cc_start: 0.8981 (mt) cc_final: 0.8763 (mt) REVERT: C 878 GLU cc_start: 0.7726 (mm-30) cc_final: 0.7382 (mm-30) REVERT: C 881 LYS cc_start: 0.8187 (mtpp) cc_final: 0.7788 (mmmm) REVERT: C 882 LYS cc_start: 0.8053 (mtpp) cc_final: 0.7813 (mtpp) REVERT: C 890 LYS cc_start: 0.7985 (tttt) cc_final: 0.7475 (tppp) REVERT: C 910 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7397 (mm-30) REVERT: C 917 ASP cc_start: 0.8090 (m-30) cc_final: 0.7792 (m-30) REVERT: C 925 LEU cc_start: 0.9146 (mt) cc_final: 0.8823 (mm) REVERT: C 943 ASP cc_start: 0.7229 (m-30) cc_final: 0.6601 (t70) REVERT: C 953 LYS cc_start: 0.8404 (mmtt) cc_final: 0.8083 (mmmm) REVERT: C 955 LYS cc_start: 0.8457 (mmmm) cc_final: 0.8124 (mtpp) REVERT: C 968 MET cc_start: 0.8609 (mmm) cc_final: 0.8173 (mmm) REVERT: C 973 ARG cc_start: 0.7372 (ttp80) cc_final: 0.6761 (ttm-80) REVERT: D 29 LYS cc_start: 0.7342 (mtpt) cc_final: 0.7033 (mtmp) REVERT: D 35 ASN cc_start: 0.7516 (m-40) cc_final: 0.7191 (m110) REVERT: D 45 THR cc_start: 0.8217 (m) cc_final: 0.7441 (p) REVERT: D 60 LYS cc_start: 0.6442 (ptmt) cc_final: 0.6197 (ptmt) REVERT: D 67 LYS cc_start: 0.6739 (mmtp) cc_final: 0.6207 (mttt) REVERT: D 69 GLU cc_start: 0.6429 (mt-10) cc_final: 0.5839 (mt-10) REVERT: D 138 LEU cc_start: 0.7371 (mp) cc_final: 0.7151 (mm) REVERT: D 143 ARG cc_start: 0.6760 (mtm-85) cc_final: 0.6446 (mmm-85) REVERT: D 185 ASN cc_start: 0.6262 (m-40) cc_final: 0.5944 (m110) REVERT: D 187 ARG cc_start: 0.5823 (ttp80) cc_final: 0.5481 (ttp-110) REVERT: D 192 GLU cc_start: 0.5732 (mm-30) cc_final: 0.5450 (mm-30) REVERT: D 196 ARG cc_start: 0.5222 (ttt180) cc_final: 0.4854 (ttp-170) REVERT: F 15 LYS cc_start: 0.7841 (mmtt) cc_final: 0.7560 (mmtm) REVERT: F 18 LYS cc_start: 0.7327 (ptmm) cc_final: 0.7032 (ptmm) REVERT: F 21 LYS cc_start: 0.6465 (tttt) cc_final: 0.6219 (tttp) REVERT: G 14 ARG cc_start: 0.7861 (mtp180) cc_final: 0.7564 (mtp180) REVERT: G 17 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6693 (mt-10) REVERT: G 21 GLU cc_start: 0.7236 (pt0) cc_final: 0.6825 (pt0) REVERT: G 22 SER cc_start: 0.8630 (t) cc_final: 0.8274 (p) REVERT: G 33 GLN cc_start: 0.7379 (mt0) cc_final: 0.6780 (mt0) REVERT: G 37 ASN cc_start: 0.6469 (t0) cc_final: 0.6260 (t0) REVERT: G 40 LYS cc_start: 0.7802 (mmmt) cc_final: 0.7571 (ttmt) REVERT: G 43 SER cc_start: 0.7725 (t) cc_final: 0.6557 (p) REVERT: G 46 GLU cc_start: 0.6993 (pt0) cc_final: 0.6412 (pt0) REVERT: G 48 ASN cc_start: 0.7966 (m-40) cc_final: 0.7682 (m-40) REVERT: G 52 ARG cc_start: 0.5720 (mtt90) cc_final: 0.5016 (ttm-80) REVERT: G 227 LYS cc_start: 0.7720 (tppt) cc_final: 0.6827 (tppp) REVERT: H 42 ARG cc_start: 0.8247 (mtm180) cc_final: 0.7726 (tmt-80) REVERT: H 82 LEU cc_start: 0.8662 (mp) cc_final: 0.8447 (mp) REVERT: H 83 LEU cc_start: 0.8887 (mt) cc_final: 0.8512 (mt) REVERT: H 105 GLN cc_start: 0.7833 (mm110) cc_final: 0.6998 (mm-40) REVERT: H 132 GLU cc_start: 0.7203 (pm20) cc_final: 0.6768 (pm20) REVERT: H 133 ILE cc_start: 0.9185 (mm) cc_final: 0.8773 (pt) REVERT: H 142 LEU cc_start: 0.8915 (mt) cc_final: 0.8658 (mt) REVERT: H 149 ARG cc_start: 0.7145 (ttp-170) cc_final: 0.6886 (ttm110) REVERT: H 156 LYS cc_start: 0.8509 (tttt) cc_final: 0.7949 (ttmm) REVERT: H 167 LYS cc_start: 0.7699 (ttmt) cc_final: 0.7377 (tttp) REVERT: H 168 LYS cc_start: 0.8647 (tptm) cc_final: 0.8437 (mmmt) REVERT: H 169 THR cc_start: 0.8679 (p) cc_final: 0.8417 (t) REVERT: H 184 GLN cc_start: 0.8578 (mm-40) cc_final: 0.8251 (mm110) REVERT: H 203 LYS cc_start: 0.8690 (mtpt) cc_final: 0.8395 (mtmt) REVERT: H 225 HIS cc_start: 0.6211 (m-70) cc_final: 0.5776 (m-70) REVERT: H 242 PHE cc_start: 0.5851 (t80) cc_final: 0.5612 (t80) REVERT: H 314 LYS cc_start: 0.7485 (tptp) cc_final: 0.7183 (tttt) REVERT: H 324 SER cc_start: 0.7921 (m) cc_final: 0.7413 (p) REVERT: H 331 LYS cc_start: 0.7122 (mttt) cc_final: 0.6723 (mttm) REVERT: H 355 ARG cc_start: 0.7195 (ptt90) cc_final: 0.6746 (mtp-110) REVERT: H 358 GLN cc_start: 0.7216 (tt0) cc_final: 0.6779 (tt0) REVERT: H 366 GLU cc_start: 0.6569 (mt-10) cc_final: 0.6021 (mt-10) REVERT: H 371 GLN cc_start: 0.6815 (mp10) cc_final: 0.6482 (mp10) REVERT: H 395 GLU cc_start: 0.7286 (mt-10) cc_final: 0.7041 (mt-10) REVERT: H 403 LYS cc_start: 0.7098 (mttt) cc_final: 0.6553 (mmtt) REVERT: H 406 LYS cc_start: 0.6691 (mttt) cc_final: 0.6090 (mptt) REVERT: H 435 GLU cc_start: 0.6924 (tp30) cc_final: 0.6295 (tp30) REVERT: H 448 MET cc_start: 0.8041 (ptp) cc_final: 0.7805 (ptt) REVERT: J 97 PHE cc_start: 0.7281 (t80) cc_final: 0.6859 (t80) REVERT: J 101 ILE cc_start: 0.7746 (tt) cc_final: 0.7538 (tt) REVERT: J 139 LEU cc_start: 0.8043 (mt) cc_final: 0.7838 (mm) REVERT: J 151 ASP cc_start: 0.6917 (m-30) cc_final: 0.6510 (m-30) REVERT: J 164 MET cc_start: 0.8598 (mtm) cc_final: 0.8308 (mtm) REVERT: J 175 LYS cc_start: 0.8274 (mtpt) cc_final: 0.7777 (mtpp) REVERT: J 202 GLU cc_start: 0.7076 (mt-10) cc_final: 0.6762 (mt-10) REVERT: J 213 LYS cc_start: 0.7035 (tptt) cc_final: 0.6708 (tppp) REVERT: J 215 GLN cc_start: 0.8296 (mm110) cc_final: 0.7659 (mp10) REVERT: J 220 TYR cc_start: 0.8623 (m-80) cc_final: 0.8318 (m-80) REVERT: J 231 SER cc_start: 0.8436 (t) cc_final: 0.8133 (t) REVERT: J 252 ASP cc_start: 0.7413 (t70) cc_final: 0.7204 (t70) REVERT: J 263 VAL cc_start: 0.8419 (m) cc_final: 0.8218 (t) REVERT: J 280 GLN cc_start: 0.8229 (mt0) cc_final: 0.8009 (mt0) REVERT: J 299 LYS cc_start: 0.7461 (mmmt) cc_final: 0.6982 (mmtm) REVERT: J 301 MET cc_start: 0.7284 (mmm) cc_final: 0.6480 (mmm) REVERT: J 302 LYS cc_start: 0.7973 (tptt) cc_final: 0.7666 (tppt) REVERT: J 379 LYS cc_start: 0.7766 (mttp) cc_final: 0.7517 (mtpm) REVERT: J 399 GLU cc_start: 0.6870 (mt-10) cc_final: 0.6408 (mt-10) REVERT: J 418 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7460 (mt-10) REVERT: J 421 LYS cc_start: 0.7776 (mttt) cc_final: 0.7575 (mttm) REVERT: J 427 LYS cc_start: 0.7591 (pttt) cc_final: 0.6811 (ptmm) REVERT: J 434 LYS cc_start: 0.6575 (tttm) cc_final: 0.6001 (ttmm) REVERT: J 443 ASN cc_start: 0.7856 (t0) cc_final: 0.7001 (p0) REVERT: K 39 LYS cc_start: 0.7272 (ptpp) cc_final: 0.6666 (mmmm) REVERT: K 40 LEU cc_start: 0.8502 (tp) cc_final: 0.8232 (tp) REVERT: K 46 LYS cc_start: 0.7370 (mmtm) cc_final: 0.7104 (mtmm) REVERT: K 60 LYS cc_start: 0.7646 (mttt) cc_final: 0.7360 (mtmm) REVERT: K 64 GLN cc_start: 0.6752 (mt0) cc_final: 0.6094 (pp30) REVERT: K 71 LYS cc_start: 0.7938 (tttt) cc_final: 0.7696 (tttp) REVERT: K 75 GLN cc_start: 0.7286 (tp-100) cc_final: 0.6986 (tp-100) REVERT: K 84 ASN cc_start: 0.7699 (m-40) cc_final: 0.7239 (m110) REVERT: K 105 LEU cc_start: 0.7067 (mt) cc_final: 0.6640 (tt) REVERT: K 119 MET cc_start: 0.7725 (mmm) cc_final: 0.7221 (mmm) REVERT: K 130 LYS cc_start: 0.7175 (mtpt) cc_final: 0.6938 (mtpm) REVERT: K 133 LYS cc_start: 0.8560 (mttt) cc_final: 0.8242 (mttp) REVERT: K 164 LYS cc_start: 0.7580 (ttmt) cc_final: 0.6646 (tmmt) REVERT: K 165 ILE cc_start: 0.8421 (mm) cc_final: 0.7907 (mp) REVERT: K 173 LYS cc_start: 0.8003 (mmtt) cc_final: 0.7566 (mmtm) REVERT: K 202 MET cc_start: 0.6630 (ttt) cc_final: 0.5736 (ttp) REVERT: K 210 ASN cc_start: 0.6815 (m-40) cc_final: 0.6578 (m110) REVERT: L 10 LYS cc_start: 0.8170 (mtmm) cc_final: 0.7951 (mtpp) REVERT: L 20 LYS cc_start: 0.7733 (mtpt) cc_final: 0.7476 (mtmt) REVERT: L 27 GLU cc_start: 0.6704 (mt-10) cc_final: 0.6383 (mt-10) REVERT: L 31 ARG cc_start: 0.7779 (mmm160) cc_final: 0.7522 (ttm-80) REVERT: L 51 GLU cc_start: 0.7262 (tp30) cc_final: 0.6963 (tp30) REVERT: L 61 ARG cc_start: 0.7811 (mmm160) cc_final: 0.7410 (tpt170) REVERT: L 70 ARG cc_start: 0.6793 (mmp80) cc_final: 0.6535 (mmm-85) REVERT: L 75 LYS cc_start: 0.7647 (ttpp) cc_final: 0.7276 (ttmm) REVERT: L 83 LYS cc_start: 0.7991 (tppt) cc_final: 0.7632 (tppt) REVERT: L 84 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7107 (mm-30) REVERT: L 89 LYS cc_start: 0.8049 (ttpt) cc_final: 0.7719 (ttmm) REVERT: L 101 GLU cc_start: 0.8110 (mp0) cc_final: 0.7836 (mp0) REVERT: L 110 GLN cc_start: 0.8142 (tp40) cc_final: 0.7798 (tp-100) REVERT: L 116 ASN cc_start: 0.7751 (m-40) cc_final: 0.7344 (m-40) REVERT: M 10 LYS cc_start: 0.7435 (tptt) cc_final: 0.6834 (tppp) REVERT: M 15 GLU cc_start: 0.7088 (tp30) cc_final: 0.6875 (pm20) REVERT: M 17 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7030 (tm-30) REVERT: M 61 LYS cc_start: 0.7492 (mtmt) cc_final: 0.6694 (mmmt) REVERT: M 101 LYS cc_start: 0.7957 (mttt) cc_final: 0.7455 (mtpm) REVERT: M 107 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7356 (mm-30) REVERT: M 115 GLU cc_start: 0.6965 (pt0) cc_final: 0.6733 (pt0) REVERT: M 132 LYS cc_start: 0.8241 (tptm) cc_final: 0.7859 (tptp) REVERT: M 135 LYS cc_start: 0.8149 (mttt) cc_final: 0.7478 (mtmt) REVERT: M 169 ASP cc_start: 0.7507 (m-30) cc_final: 0.7113 (m-30) REVERT: M 177 GLU cc_start: 0.7182 (tt0) cc_final: 0.6751 (tt0) REVERT: M 210 LYS cc_start: 0.8371 (mtpt) cc_final: 0.8158 (mmmm) REVERT: M 235 GLN cc_start: 0.7103 (mt0) cc_final: 0.6308 (mt0) REVERT: M 239 GLN cc_start: 0.5656 (mm-40) cc_final: 0.5128 (mm-40) REVERT: M 241 GLU cc_start: 0.6910 (pt0) cc_final: 0.6658 (pt0) REVERT: M 245 GLU cc_start: 0.7446 (tt0) cc_final: 0.7113 (tt0) REVERT: M 247 LEU cc_start: 0.7347 (mt) cc_final: 0.7127 (mt) REVERT: M 249 MET cc_start: 0.6986 (tpp) cc_final: 0.6406 (tpp) REVERT: N 20 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6832 (mm-30) REVERT: N 24 ARG cc_start: 0.7024 (ttm-80) cc_final: 0.6739 (ttt-90) REVERT: N 63 ARG cc_start: 0.7179 (ptp90) cc_final: 0.6787 (ptp90) REVERT: N 79 ARG cc_start: 0.6987 (ttt90) cc_final: 0.6762 (ttp-110) REVERT: N 102 GLU cc_start: 0.6708 (mm-30) cc_final: 0.6390 (mp0) REVERT: N 105 LYS cc_start: 0.7665 (mttt) cc_final: 0.6935 (mmmm) REVERT: N 108 MET cc_start: 0.8750 (mmm) cc_final: 0.8542 (mmt) REVERT: N 116 LYS cc_start: 0.8053 (ptpt) cc_final: 0.7814 (ptmm) REVERT: N 119 LYS cc_start: 0.7477 (mtmm) cc_final: 0.7196 (mttp) REVERT: N 125 ILE cc_start: 0.7019 (mt) cc_final: 0.6734 (mp) REVERT: N 131 GLU cc_start: 0.6689 (mm-30) cc_final: 0.6277 (mt-10) REVERT: N 134 ASN cc_start: 0.6979 (m-40) cc_final: 0.6706 (t0) REVERT: N 138 LYS cc_start: 0.6946 (mtpt) cc_final: 0.6547 (mtmt) REVERT: N 209 ASN cc_start: 0.7357 (t0) cc_final: 0.6605 (t0) REVERT: N 213 SER cc_start: 0.8090 (t) cc_final: 0.7625 (m) REVERT: N 216 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7392 (mt-10) REVERT: N 218 LYS cc_start: 0.6808 (mttt) cc_final: 0.6490 (mtpp) REVERT: N 247 LYS cc_start: 0.7077 (mtpt) cc_final: 0.6557 (mtmm) REVERT: N 305 ASN cc_start: 0.6430 (p0) cc_final: 0.6185 (p0) REVERT: N 308 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6716 (mt-10) REVERT: N 315 SER cc_start: 0.6772 (m) cc_final: 0.6516 (p) REVERT: O 19 GLN cc_start: 0.7147 (mt0) cc_final: 0.6618 (mm-40) REVERT: O 26 GLN cc_start: 0.7865 (mt0) cc_final: 0.7368 (mt0) REVERT: O 41 GLN cc_start: 0.7434 (pt0) cc_final: 0.7195 (pp30) REVERT: O 79 GLU cc_start: 0.7523 (mt-10) cc_final: 0.6854 (mm-30) REVERT: O 90 MET cc_start: 0.8047 (mtt) cc_final: 0.7831 (mtt) REVERT: O 96 GLN cc_start: 0.7838 (tp-100) cc_final: 0.7293 (mm-40) REVERT: O 99 VAL cc_start: 0.8308 (t) cc_final: 0.8087 (m) REVERT: O 100 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6701 (mm-30) REVERT: O 101 ARG cc_start: 0.6961 (tpt170) cc_final: 0.6674 (tpp-160) REVERT: O 105 LEU cc_start: 0.7704 (mt) cc_final: 0.7415 (mt) REVERT: O 149 LYS cc_start: 0.4681 (mmtp) cc_final: 0.4461 (mmtm) REVERT: O 151 MET cc_start: 0.6959 (ttp) cc_final: 0.6730 (ttm) REVERT: O 152 LEU cc_start: 0.6858 (tp) cc_final: 0.6598 (tm) REVERT: O 156 ARG cc_start: 0.4843 (mmt180) cc_final: 0.4039 (mmp-170) REVERT: O 176 LEU cc_start: 0.7589 (mt) cc_final: 0.7096 (tm) REVERT: O 178 GLU cc_start: 0.6232 (mm-30) cc_final: 0.5959 (mm-30) REVERT: O 184 GLU cc_start: 0.7040 (tt0) cc_final: 0.6701 (tt0) REVERT: O 186 GLN cc_start: 0.6722 (tp40) cc_final: 0.6271 (tp40) REVERT: O 187 LYS cc_start: 0.6642 (mtmt) cc_final: 0.6390 (mttt) REVERT: O 190 GLU cc_start: 0.6823 (mm-30) cc_final: 0.6366 (mm-30) REVERT: O 206 LYS cc_start: 0.7539 (tttp) cc_final: 0.7203 (mmmm) REVERT: O 215 GLU cc_start: 0.6552 (mt-10) cc_final: 0.6183 (mt-10) REVERT: O 239 LYS cc_start: 0.7027 (ttmt) cc_final: 0.6609 (ttmm) REVERT: O 245 GLU cc_start: 0.7400 (mm-30) cc_final: 0.7108 (mm-30) REVERT: P 10 GLU cc_start: 0.7522 (pt0) cc_final: 0.6604 (pm20) REVERT: P 168 GLU cc_start: 0.6682 (tp30) cc_final: 0.6305 (tp30) REVERT: P 169 PHE cc_start: 0.8008 (t80) cc_final: 0.7727 (t80) REVERT: P 172 LYS cc_start: 0.6975 (tppt) cc_final: 0.6636 (tppt) REVERT: Q 811 MET cc_start: 0.7604 (mmm) cc_final: 0.7356 (ptp) REVERT: Q 958 MET cc_start: 0.3967 (ttp) cc_final: 0.3667 (tpp) REVERT: R 74 GLU cc_start: 0.8068 (mm-30) cc_final: 0.6660 (mp0) REVERT: S 50 LYS cc_start: 0.7435 (mmmt) cc_final: 0.7142 (mmmt) REVERT: S 64 ASP cc_start: 0.7531 (t0) cc_final: 0.7276 (t70) REVERT: S 77 GLU cc_start: 0.6980 (mt-10) cc_final: 0.6411 (mm-30) REVERT: S 113 LYS cc_start: 0.7533 (mtpt) cc_final: 0.6617 (mptm) REVERT: S 122 MET cc_start: 0.8066 (mtm) cc_final: 0.7697 (mtm) REVERT: S 163 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7575 (mt-10) REVERT: S 179 GLN cc_start: 0.8247 (mm110) cc_final: 0.7738 (mm-40) REVERT: S 227 ASP cc_start: 0.7077 (m-30) cc_final: 0.6777 (m-30) REVERT: S 236 GLN cc_start: 0.7605 (tp40) cc_final: 0.7368 (tp-100) REVERT: S 267 TYR cc_start: 0.8298 (m-80) cc_final: 0.7323 (m-80) REVERT: S 315 ASN cc_start: 0.7898 (t0) cc_final: 0.7527 (t0) REVERT: S 332 GLU cc_start: 0.8213 (tt0) cc_final: 0.7687 (tt0) REVERT: S 344 LYS cc_start: 0.7719 (tttm) cc_final: 0.7394 (tttm) REVERT: S 376 LEU cc_start: 0.7637 (mp) cc_final: 0.7281 (mp) REVERT: S 379 GLU cc_start: 0.7300 (mm-30) cc_final: 0.6918 (mm-30) REVERT: S 403 PHE cc_start: 0.8077 (m-80) cc_final: 0.7857 (m-80) REVERT: T 220 LYS cc_start: 0.7970 (mmtp) cc_final: 0.7769 (mmtp) REVERT: T 289 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6922 (mm-30) REVERT: T 306 ILE cc_start: 0.8493 (mt) cc_final: 0.8211 (mt) REVERT: T 382 MET cc_start: 0.7174 (mmt) cc_final: 0.6781 (mmp) REVERT: T 705 ARG cc_start: 0.8128 (mtp180) cc_final: 0.7820 (mtp180) REVERT: T 730 GLN cc_start: 0.7201 (mm-40) cc_final: 0.6615 (mm-40) REVERT: W 37 GLU cc_start: 0.6998 (pt0) cc_final: 0.6751 (pt0) REVERT: W 65 ILE cc_start: 0.8320 (tt) cc_final: 0.8018 (tt) REVERT: W 66 MET cc_start: 0.7333 (ttp) cc_final: 0.7114 (ttm) REVERT: W 118 ARG cc_start: 0.8108 (ttm-80) cc_final: 0.7828 (ttt180) REVERT: Y 38 LYS cc_start: 0.8315 (mtpt) cc_final: 0.7990 (mmtm) REVERT: Z 98 THR cc_start: 0.7441 (p) cc_final: 0.7237 (p) REVERT: Z 99 SER cc_start: 0.8632 (p) cc_final: 0.8209 (t) REVERT: Z 121 LYS cc_start: 0.7549 (mttt) cc_final: 0.7336 (tptp) REVERT: b 14 ASN cc_start: 0.8101 (m110) cc_final: 0.7599 (m110) REVERT: b 17 ASP cc_start: 0.8139 (m-30) cc_final: 0.7735 (t70) REVERT: b 50 GLU cc_start: 0.8470 (tt0) cc_final: 0.8144 (tt0) REVERT: b 78 GLU cc_start: 0.6805 (tt0) cc_final: 0.6505 (pp20) REVERT: b 79 LYS cc_start: 0.7830 (pttt) cc_final: 0.7238 (ptpp) REVERT: b 80 ARG cc_start: 0.4784 (ttt180) cc_final: 0.4535 (ttm-80) REVERT: b 93 LEU cc_start: 0.8040 (tp) cc_final: 0.7576 (mt) REVERT: e 50 MET cc_start: 0.7424 (ttt) cc_final: 0.7130 (ttt) REVERT: f 39 ARG cc_start: 0.5367 (mtt180) cc_final: 0.5039 (mmt90) REVERT: f 48 TYR cc_start: 0.8050 (m-80) cc_final: 0.7764 (m-80) REVERT: f 54 ASN cc_start: 0.7746 (t0) cc_final: 0.7430 (p0) REVERT: g 11 MET cc_start: 0.7516 (ptm) cc_final: 0.7001 (tpp) REVERT: g 28 ILE cc_start: 0.8157 (mt) cc_final: 0.7754 (tp) REVERT: g 44 MET cc_start: 0.6156 (tpp) cc_final: 0.5791 (tpt) REVERT: h 62 MET cc_start: 0.7561 (mtm) cc_final: 0.7347 (mtm) REVERT: j 38 MET cc_start: 0.7270 (ttt) cc_final: 0.7022 (ttp) REVERT: j 69 LEU cc_start: 0.7332 (mt) cc_final: 0.7046 (mp) REVERT: j 86 ASN cc_start: 0.7056 (m110) cc_final: 0.6797 (m-40) REVERT: j 100 SER cc_start: 0.8194 (m) cc_final: 0.7750 (m) REVERT: k 37 PHE cc_start: 0.7161 (p90) cc_final: 0.6351 (p90) REVERT: m 78 GLU cc_start: 0.7204 (tt0) cc_final: 0.6973 (tt0) REVERT: n 57 THR cc_start: 0.8263 (t) cc_final: 0.7946 (p) REVERT: o 58 ARG cc_start: 0.6633 (mtm110) cc_final: 0.6379 (mtm-85) REVERT: o 196 TYR cc_start: 0.0507 (m-80) cc_final: -0.0721 (m-80) REVERT: o 209 ILE cc_start: 0.2437 (mm) cc_final: 0.2197 (mm) REVERT: o 272 ILE cc_start: 0.4736 (mt) cc_final: 0.4528 (mm) REVERT: o 333 ASP cc_start: 0.6998 (t70) cc_final: 0.6581 (p0) REVERT: o 339 MET cc_start: 0.6473 (mtm) cc_final: 0.6159 (mpp) REVERT: o 356 MET cc_start: 0.7399 (mmt) cc_final: 0.7168 (mmp) REVERT: o 358 ASN cc_start: 0.6527 (m-40) cc_final: 0.6183 (m-40) REVERT: o 360 ILE cc_start: 0.7914 (mt) cc_final: 0.7710 (mp) REVERT: o 378 LYS cc_start: 0.8341 (pttt) cc_final: 0.8137 (pttm) REVERT: o 385 TYR cc_start: 0.5494 (m-80) cc_final: 0.4813 (m-80) REVERT: o 398 ILE cc_start: 0.7870 (tt) cc_final: 0.7488 (pp) REVERT: o 404 LYS cc_start: 0.6676 (ttpt) cc_final: 0.6470 (mttm) REVERT: r 12 ASP cc_start: 0.6892 (m-30) cc_final: 0.6665 (m-30) REVERT: r 47 ASN cc_start: 0.7840 (t0) cc_final: 0.7582 (t0) REVERT: r 53 ASN cc_start: 0.6677 (m-40) cc_final: 0.6344 (m-40) REVERT: t 1 MET cc_start: 0.0343 (mmp) cc_final: -0.2659 (mtt) REVERT: u 26 SER cc_start: 0.6040 (p) cc_final: 0.5762 (t) REVERT: u 52 GLU cc_start: 0.8380 (mt-10) cc_final: 0.8110 (tp30) REVERT: v 85 GLN cc_start: 0.7580 (tt0) cc_final: 0.6958 (tp40) REVERT: w 204 MET cc_start: 0.1912 (mmp) cc_final: 0.1480 (mmm) REVERT: y 76 ASP cc_start: 0.6755 (p0) cc_final: 0.6508 (p0) REVERT: y 97 TYR cc_start: 0.7634 (m-80) cc_final: 0.7344 (m-10) REVERT: y 162 ASN cc_start: 0.7766 (t0) cc_final: 0.7560 (t0) REVERT: y 180 LYS cc_start: 0.5989 (ttpt) cc_final: 0.5768 (tttm) REVERT: y 183 MET cc_start: 0.6604 (mtm) cc_final: 0.5933 (mtt) outliers start: 18 outliers final: 8 residues processed: 2759 average time/residue: 1.6787 time to fit residues: 6458.0699 Evaluate side-chains 2197 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2188 time to evaluate : 8.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2051 ILE Chi-restraints excluded: chain B residue 668 ILE Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain T residue 297 ILE Chi-restraints excluded: chain T residue 450 TRP Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain g residue 46 ILE Chi-restraints excluded: chain p residue 46 PHE Chi-restraints excluded: chain r residue 38 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1067 optimal weight: 0.4980 chunk 958 optimal weight: 2.9990 chunk 531 optimal weight: 5.9990 chunk 327 optimal weight: 30.0000 chunk 646 optimal weight: 2.9990 chunk 511 optimal weight: 0.9990 chunk 990 optimal weight: 40.0000 chunk 383 optimal weight: 10.0000 chunk 602 optimal weight: 2.9990 chunk 737 optimal weight: 2.9990 chunk 1147 optimal weight: 7.9990 overall best weight: 2.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 343 ASN A 542 HIS A 553 ASN A 559 GLN A 760 ASN A 948 HIS A 976 GLN A1033 ASN A1034 ASN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1455 GLN A1522 ASN A1548 GLN A1792 ASN A1990 ASN A2168 ASN B 862 GLN B1028 GLN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2012 ASN C 87 GLN C 128 ASN C 158 HIS C 289 ASN C 414 GLN C 776 ASN ** C 797 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 929 GLN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 184 GLN ** H 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 317 HIS M 39 GLN M 189 GLN M 191 ASN N 72 GLN N 95 ASN P 158 ASN Q 366 ASN Q 682 ASN Q 865 HIS S 67 GLN S 116 ASN S 248 ASN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN T 598 HIS W 49 HIS W 115 GLN W 200 ASN a 118 HIS a 177 ASN e 23 GLN ** g 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 53 ASN k 74 ASN l 35 GLN ** m 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 337 HIS p 22 GLN q 77 ASN r 18 ASN w 265 GLN w 295 ASN y 99 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6335 moved from start: 0.2075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 112280 Z= 0.326 Angle : 0.699 14.344 154436 Z= 0.370 Chirality : 0.047 0.484 17997 Planarity : 0.005 0.064 17650 Dihedral : 16.158 177.285 21608 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.07 % Favored : 97.92 % Rotamer: Outliers : 2.87 % Allowed : 12.40 % Favored : 84.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.08), residues: 11940 helix: 0.78 (0.07), residues: 5461 sheet: -0.05 (0.12), residues: 1781 loop : 0.15 (0.09), residues: 4698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP m 76 HIS 0.008 0.001 HIS B1102 PHE 0.038 0.002 PHE j 26 TYR 0.023 0.002 TYR T 548 ARG 0.010 0.001 ARG j 87 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2540 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2239 time to evaluate : 8.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 GLU cc_start: 0.7540 (mp0) cc_final: 0.7334 (mp0) REVERT: A 152 LYS cc_start: 0.7698 (tttp) cc_final: 0.7436 (ttmt) REVERT: A 154 TYR cc_start: 0.8296 (m-80) cc_final: 0.7846 (m-80) REVERT: A 187 LYS cc_start: 0.8419 (tttm) cc_final: 0.8002 (tttt) REVERT: A 226 ARG cc_start: 0.7052 (mtp-110) cc_final: 0.6643 (mtm180) REVERT: A 230 ASP cc_start: 0.6245 (m-30) cc_final: 0.5997 (m-30) REVERT: A 231 ARG cc_start: 0.7408 (OUTLIER) cc_final: 0.6541 (ttm170) REVERT: A 253 GLN cc_start: 0.7949 (mt0) cc_final: 0.7562 (mt0) REVERT: A 274 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7722 (pp20) REVERT: A 277 LYS cc_start: 0.8054 (tttm) cc_final: 0.7641 (tttp) REVERT: A 287 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7807 (tt0) REVERT: A 291 LYS cc_start: 0.8356 (pttt) cc_final: 0.7929 (mtmt) REVERT: A 321 GLU cc_start: 0.7416 (pm20) cc_final: 0.7120 (pm20) REVERT: A 325 LYS cc_start: 0.8612 (mtpp) cc_final: 0.8381 (mtpp) REVERT: A 372 ARG cc_start: 0.6946 (mtt90) cc_final: 0.6284 (mtp85) REVERT: A 475 ASP cc_start: 0.7745 (m-30) cc_final: 0.7478 (m-30) REVERT: A 477 MET cc_start: 0.8583 (mtt) cc_final: 0.8356 (mtp) REVERT: A 524 LYS cc_start: 0.7585 (mmtm) cc_final: 0.6881 (mmtm) REVERT: A 546 LYS cc_start: 0.7960 (mmtp) cc_final: 0.7562 (mtpt) REVERT: A 662 GLN cc_start: 0.7926 (OUTLIER) cc_final: 0.7081 (mm-40) REVERT: A 678 ARG cc_start: 0.7132 (ttm-80) cc_final: 0.6653 (ttt90) REVERT: A 690 LYS cc_start: 0.8059 (mmtt) cc_final: 0.7702 (mmtp) REVERT: A 693 LYS cc_start: 0.8227 (tttp) cc_final: 0.7561 (ttmt) REVERT: A 743 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.7384 (mmpt) REVERT: A 757 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7265 (mm-30) REVERT: A 809 LYS cc_start: 0.7105 (tttt) cc_final: 0.6507 (tppt) REVERT: A 811 ILE cc_start: 0.7637 (mm) cc_final: 0.7404 (mm) REVERT: A 813 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6804 (mt-10) REVERT: A 842 LYS cc_start: 0.7675 (tttm) cc_final: 0.7150 (tppp) REVERT: A 846 LYS cc_start: 0.7736 (pttt) cc_final: 0.7365 (ptmt) REVERT: A 865 ARG cc_start: 0.6456 (mtm110) cc_final: 0.6248 (mtp-110) REVERT: A 873 GLU cc_start: 0.7210 (mt-10) cc_final: 0.6481 (mt-10) REVERT: A 877 GLU cc_start: 0.6727 (mp0) cc_final: 0.6379 (mp0) REVERT: A 886 MET cc_start: 0.7675 (tpt) cc_final: 0.6890 (tpp) REVERT: A 888 GLU cc_start: 0.6481 (tt0) cc_final: 0.5953 (tp30) REVERT: A 891 GLU cc_start: 0.6710 (pt0) cc_final: 0.6418 (pt0) REVERT: A 910 LYS cc_start: 0.6769 (mttt) cc_final: 0.6447 (mtmp) REVERT: A 920 LYS cc_start: 0.6925 (ttpp) cc_final: 0.6672 (ttpp) REVERT: A 934 ARG cc_start: 0.5932 (mtt-85) cc_final: 0.5520 (mtp180) REVERT: A 942 GLU cc_start: 0.6904 (tt0) cc_final: 0.6470 (tt0) REVERT: A 945 ASP cc_start: 0.6719 (m-30) cc_final: 0.6400 (m-30) REVERT: A 961 GLN cc_start: 0.7851 (tt0) cc_final: 0.7650 (tt0) REVERT: A 965 LYS cc_start: 0.8301 (mttp) cc_final: 0.7831 (mmpt) REVERT: A 979 SER cc_start: 0.8408 (p) cc_final: 0.8147 (m) REVERT: A 1027 LYS cc_start: 0.7649 (mtpt) cc_final: 0.7275 (mttt) REVERT: A 1054 LEU cc_start: 0.7981 (mt) cc_final: 0.7754 (mp) REVERT: A 1068 ARG cc_start: 0.7848 (OUTLIER) cc_final: 0.6538 (mmt90) REVERT: A 1071 ARG cc_start: 0.8078 (mtp85) cc_final: 0.7706 (mtt-85) REVERT: A 1077 ASN cc_start: 0.7710 (m-40) cc_final: 0.7252 (m-40) REVERT: A 1087 ASN cc_start: 0.8438 (t0) cc_final: 0.8210 (t0) REVERT: A 1108 LYS cc_start: 0.8288 (OUTLIER) cc_final: 0.6862 (mptt) REVERT: A 1122 ASP cc_start: 0.7803 (m-30) cc_final: 0.7315 (m-30) REVERT: A 1129 GLU cc_start: 0.6759 (mp0) cc_final: 0.6386 (mp0) REVERT: A 1132 THR cc_start: 0.7511 (OUTLIER) cc_final: 0.7184 (m) REVERT: A 1153 GLU cc_start: 0.7435 (tt0) cc_final: 0.7119 (tt0) REVERT: A 1176 GLU cc_start: 0.6247 (pm20) cc_final: 0.5698 (pm20) REVERT: A 1209 LYS cc_start: 0.7509 (tttm) cc_final: 0.7041 (mtpm) REVERT: A 1213 MET cc_start: 0.8545 (OUTLIER) cc_final: 0.7928 (ttt) REVERT: A 1214 ARG cc_start: 0.7383 (mtt180) cc_final: 0.6966 (mtt-85) REVERT: A 1253 LYS cc_start: 0.7787 (pttt) cc_final: 0.7377 (ptpt) REVERT: A 1262 MET cc_start: 0.8533 (ttm) cc_final: 0.8217 (ttm) REVERT: A 1273 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7861 (pt0) REVERT: A 1290 ASP cc_start: 0.7893 (t0) cc_final: 0.7675 (t0) REVERT: A 1306 GLU cc_start: 0.6248 (tp30) cc_final: 0.5988 (tm-30) REVERT: A 1311 LYS cc_start: 0.7351 (mttt) cc_final: 0.7101 (mtpp) REVERT: A 1321 MET cc_start: 0.7517 (ttm) cc_final: 0.7266 (ttm) REVERT: A 1330 LYS cc_start: 0.7482 (mttt) cc_final: 0.6792 (mtmt) REVERT: A 1348 GLU cc_start: 0.7788 (pt0) cc_final: 0.7571 (pm20) REVERT: A 1362 LYS cc_start: 0.8318 (mttt) cc_final: 0.7925 (mtmm) REVERT: A 1366 ARG cc_start: 0.7442 (mtm-85) cc_final: 0.7158 (mtm-85) REVERT: A 1376 ASN cc_start: 0.7962 (m-40) cc_final: 0.7728 (t0) REVERT: A 1416 LYS cc_start: 0.7742 (mmtp) cc_final: 0.7529 (ttmm) REVERT: A 1499 ARG cc_start: 0.6593 (tmt-80) cc_final: 0.5569 (tpp-160) REVERT: A 1515 LYS cc_start: 0.7857 (mttt) cc_final: 0.7544 (mttm) REVERT: A 1535 LYS cc_start: 0.7226 (ttpt) cc_final: 0.6862 (mmmt) REVERT: A 1574 PHE cc_start: 0.7260 (p90) cc_final: 0.6950 (p90) REVERT: A 1581 PHE cc_start: 0.7492 (t80) cc_final: 0.7028 (t80) REVERT: A 1584 SER cc_start: 0.6529 (t) cc_final: 0.6261 (p) REVERT: A 1585 MET cc_start: 0.7678 (mmp) cc_final: 0.7346 (tpp) REVERT: A 1600 GLN cc_start: 0.7176 (mm-40) cc_final: 0.6849 (mm-40) REVERT: A 1662 VAL cc_start: 0.8011 (t) cc_final: 0.7735 (t) REVERT: A 1667 GLN cc_start: 0.6814 (tm-30) cc_final: 0.6427 (tp40) REVERT: A 1668 ILE cc_start: 0.8113 (tt) cc_final: 0.7896 (tt) REVERT: A 1683 LYS cc_start: 0.7907 (ttpp) cc_final: 0.7593 (ttmp) REVERT: A 1689 ARG cc_start: 0.7520 (mtm180) cc_final: 0.7052 (mtp85) REVERT: A 1744 ASP cc_start: 0.7368 (m-30) cc_final: 0.7147 (m-30) REVERT: A 1757 LEU cc_start: 0.7575 (mt) cc_final: 0.7363 (mp) REVERT: A 1784 TYR cc_start: 0.8177 (p90) cc_final: 0.7784 (p90) REVERT: A 1806 MET cc_start: 0.8108 (mmm) cc_final: 0.7457 (mmm) REVERT: A 1807 LYS cc_start: 0.8005 (tppt) cc_final: 0.7657 (tppt) REVERT: A 1821 LYS cc_start: 0.6805 (mttm) cc_final: 0.6458 (tmtt) REVERT: A 1824 GLN cc_start: 0.7219 (mt0) cc_final: 0.6747 (mt0) REVERT: A 1826 TYR cc_start: 0.7244 (m-80) cc_final: 0.6637 (m-80) REVERT: A 1827 GLN cc_start: 0.7189 (tt0) cc_final: 0.6974 (tt0) REVERT: A 1940 MET cc_start: 0.7006 (mmm) cc_final: 0.6793 (mmm) REVERT: A 2007 ARG cc_start: 0.5694 (ttm170) cc_final: 0.5339 (ttp-170) REVERT: A 2020 GLU cc_start: 0.7522 (mp0) cc_final: 0.7160 (mm-30) REVERT: A 2024 MET cc_start: 0.7744 (ttm) cc_final: 0.7500 (mtp) REVERT: A 2048 TRP cc_start: 0.6993 (OUTLIER) cc_final: 0.6735 (m100) REVERT: B 517 MET cc_start: 0.4140 (mmt) cc_final: 0.3768 (mmt) REVERT: B 722 MET cc_start: 0.9394 (ptp) cc_final: 0.9075 (mmm) REVERT: B 1216 MET cc_start: 0.7378 (tpp) cc_final: 0.7161 (tpp) REVERT: B 1242 MET cc_start: 0.8815 (mmm) cc_final: 0.8252 (tpp) REVERT: B 1527 MET cc_start: 0.4072 (mtt) cc_final: 0.3211 (mpt) REVERT: B 1609 MET cc_start: 0.7380 (mpp) cc_final: 0.7123 (mpp) REVERT: B 1644 MET cc_start: 0.6652 (OUTLIER) cc_final: 0.6093 (mtt) REVERT: B 1683 LEU cc_start: 0.8917 (tp) cc_final: 0.8699 (tp) REVERT: B 1706 MET cc_start: 0.8689 (mpt) cc_final: 0.8260 (mmp) REVERT: B 1879 MET cc_start: 0.7874 (mtt) cc_final: 0.7652 (mpp) REVERT: B 2002 ASN cc_start: 0.8834 (m-40) cc_final: 0.8189 (t0) REVERT: B 2003 LYS cc_start: 0.9553 (tttt) cc_final: 0.9286 (tmtt) REVERT: B 2163 LYS cc_start: 0.7201 (mptt) cc_final: 0.6928 (mmtm) REVERT: C 82 ASN cc_start: 0.8030 (m-40) cc_final: 0.7558 (m-40) REVERT: C 84 GLN cc_start: 0.7991 (mt0) cc_final: 0.7390 (mt0) REVERT: C 97 ARG cc_start: 0.6817 (mtt180) cc_final: 0.6133 (mtt180) REVERT: C 99 LYS cc_start: 0.7468 (mttt) cc_final: 0.7091 (mtmm) REVERT: C 115 LYS cc_start: 0.8118 (mmtt) cc_final: 0.7833 (mmtp) REVERT: C 124 LEU cc_start: 0.8710 (OUTLIER) cc_final: 0.8380 (mm) REVERT: C 159 LYS cc_start: 0.8279 (mttt) cc_final: 0.7884 (mttm) REVERT: C 160 ARG cc_start: 0.7927 (ttt90) cc_final: 0.7619 (ttt180) REVERT: C 166 LYS cc_start: 0.7648 (mmtt) cc_final: 0.7151 (ttmm) REVERT: C 182 LYS cc_start: 0.7412 (tptp) cc_final: 0.6815 (mmmm) REVERT: C 233 ASP cc_start: 0.7702 (m-30) cc_final: 0.7401 (m-30) REVERT: C 254 LYS cc_start: 0.7817 (mttt) cc_final: 0.7081 (mmtp) REVERT: C 258 LYS cc_start: 0.8349 (tttt) cc_final: 0.7838 (tttp) REVERT: C 303 VAL cc_start: 0.8626 (p) cc_final: 0.8412 (t) REVERT: C 308 ASP cc_start: 0.8120 (m-30) cc_final: 0.7575 (m-30) REVERT: C 309 ASN cc_start: 0.7961 (p0) cc_final: 0.7614 (p0) REVERT: C 310 ASN cc_start: 0.7338 (m-40) cc_final: 0.6979 (m-40) REVERT: C 326 GLU cc_start: 0.8120 (tt0) cc_final: 0.7532 (tt0) REVERT: C 343 ASP cc_start: 0.7749 (m-30) cc_final: 0.7486 (m-30) REVERT: C 356 LYS cc_start: 0.8803 (mtmt) cc_final: 0.8476 (mtpp) REVERT: C 362 LYS cc_start: 0.7968 (mttt) cc_final: 0.7625 (tppp) REVERT: C 411 GLU cc_start: 0.7486 (mm-30) cc_final: 0.7145 (mm-30) REVERT: C 437 ASP cc_start: 0.8060 (t0) cc_final: 0.7716 (t0) REVERT: C 441 ARG cc_start: 0.7379 (mmm160) cc_final: 0.6945 (mmm160) REVERT: C 494 LYS cc_start: 0.8546 (mmtp) cc_final: 0.7997 (mtmm) REVERT: C 497 ASP cc_start: 0.7242 (t0) cc_final: 0.7038 (t0) REVERT: C 512 LYS cc_start: 0.7959 (OUTLIER) cc_final: 0.7707 (tttp) REVERT: C 558 LYS cc_start: 0.8307 (tttt) cc_final: 0.8071 (tttm) REVERT: C 586 MET cc_start: 0.7396 (tpp) cc_final: 0.6964 (tpp) REVERT: C 608 GLN cc_start: 0.8261 (tt0) cc_final: 0.8041 (tt0) REVERT: C 613 ARG cc_start: 0.7620 (ttp-170) cc_final: 0.7171 (tmm-80) REVERT: C 624 LYS cc_start: 0.7462 (mttt) cc_final: 0.7128 (mtmm) REVERT: C 665 LYS cc_start: 0.8002 (mtpp) cc_final: 0.7531 (mttp) REVERT: C 669 LYS cc_start: 0.8295 (mtmt) cc_final: 0.8009 (mtmm) REVERT: C 721 GLN cc_start: 0.8058 (mt0) cc_final: 0.7624 (tp40) REVERT: C 722 ASP cc_start: 0.7330 (m-30) cc_final: 0.7070 (t0) REVERT: C 725 ARG cc_start: 0.7161 (OUTLIER) cc_final: 0.6468 (mtm-85) REVERT: C 766 TRP cc_start: 0.7863 (m-10) cc_final: 0.7525 (m100) REVERT: C 770 ASN cc_start: 0.8626 (m-40) cc_final: 0.8380 (m110) REVERT: C 804 LYS cc_start: 0.7559 (ttmm) cc_final: 0.7256 (ttmm) REVERT: C 842 MET cc_start: 0.8529 (tpt) cc_final: 0.8235 (tpt) REVERT: C 881 LYS cc_start: 0.8202 (mtpp) cc_final: 0.7762 (mmmm) REVERT: C 882 LYS cc_start: 0.7919 (mtpp) cc_final: 0.7703 (mtpp) REVERT: C 890 LYS cc_start: 0.8049 (tttt) cc_final: 0.7522 (tppp) REVERT: C 910 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7402 (mm-30) REVERT: C 917 ASP cc_start: 0.7916 (m-30) cc_final: 0.7660 (m-30) REVERT: C 953 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8067 (mmmm) REVERT: C 955 LYS cc_start: 0.8314 (mmmm) cc_final: 0.8004 (mtpp) REVERT: C 973 ARG cc_start: 0.7526 (ttp80) cc_final: 0.6939 (ttm-80) REVERT: D 21 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6778 (mm-30) REVERT: D 29 LYS cc_start: 0.7550 (mtpt) cc_final: 0.7207 (mtmp) REVERT: D 45 THR cc_start: 0.7929 (m) cc_final: 0.7096 (p) REVERT: D 67 LYS cc_start: 0.6595 (mmtp) cc_final: 0.6291 (mptt) REVERT: D 69 GLU cc_start: 0.6284 (mt-10) cc_final: 0.5748 (mt-10) REVERT: D 70 LEU cc_start: 0.7427 (tp) cc_final: 0.7225 (tp) REVERT: D 143 ARG cc_start: 0.6699 (mtm-85) cc_final: 0.6393 (mmm-85) REVERT: D 147 MET cc_start: 0.5146 (mmm) cc_final: 0.4815 (mmm) REVERT: D 185 ASN cc_start: 0.6201 (m-40) cc_final: 0.5910 (m110) REVERT: D 192 GLU cc_start: 0.5740 (mm-30) cc_final: 0.5479 (mm-30) REVERT: F 18 LYS cc_start: 0.7328 (ptmm) cc_final: 0.7095 (ptmm) REVERT: F 21 LYS cc_start: 0.6347 (tttt) cc_final: 0.6120 (tttp) REVERT: G 17 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6719 (mt-10) REVERT: G 21 GLU cc_start: 0.7414 (pt0) cc_final: 0.6955 (pt0) REVERT: G 22 SER cc_start: 0.8543 (t) cc_final: 0.8145 (p) REVERT: G 33 GLN cc_start: 0.7422 (mt0) cc_final: 0.6806 (mt0) REVERT: G 37 ASN cc_start: 0.6675 (t0) cc_final: 0.6406 (t0) REVERT: G 43 SER cc_start: 0.7245 (t) cc_final: 0.6034 (p) REVERT: G 46 GLU cc_start: 0.7165 (pt0) cc_final: 0.6659 (pt0) REVERT: G 48 ASN cc_start: 0.7932 (m-40) cc_final: 0.7641 (m-40) REVERT: G 52 ARG cc_start: 0.5678 (mtt90) cc_final: 0.5142 (ttm-80) REVERT: G 227 LYS cc_start: 0.7680 (tppt) cc_final: 0.6774 (tppp) REVERT: H 22 ARG cc_start: 0.7159 (ttt180) cc_final: 0.6549 (tmm-80) REVERT: H 42 ARG cc_start: 0.8256 (mtm180) cc_final: 0.7507 (tmm160) REVERT: H 43 ASP cc_start: 0.7541 (t0) cc_final: 0.6802 (p0) REVERT: H 96 LYS cc_start: 0.7658 (mttt) cc_final: 0.7266 (mtpm) REVERT: H 101 MET cc_start: 0.7269 (mmm) cc_final: 0.6961 (tpt) REVERT: H 105 GLN cc_start: 0.7687 (mm110) cc_final: 0.7126 (mm-40) REVERT: H 132 GLU cc_start: 0.7314 (pm20) cc_final: 0.7042 (pm20) REVERT: H 133 ILE cc_start: 0.9193 (mm) cc_final: 0.8725 (pt) REVERT: H 149 ARG cc_start: 0.7665 (ttp-170) cc_final: 0.6797 (ttm110) REVERT: H 156 LYS cc_start: 0.8448 (tttt) cc_final: 0.7864 (ttmm) REVERT: H 161 LYS cc_start: 0.8878 (tptm) cc_final: 0.8649 (tptm) REVERT: H 167 LYS cc_start: 0.7787 (ttmt) cc_final: 0.7474 (tttp) REVERT: H 168 LYS cc_start: 0.8627 (tptm) cc_final: 0.8397 (mmmt) REVERT: H 184 GLN cc_start: 0.8600 (mm110) cc_final: 0.8356 (mm110) REVERT: H 200 ILE cc_start: 0.8167 (mm) cc_final: 0.7777 (mp) REVERT: H 225 HIS cc_start: 0.6632 (m-70) cc_final: 0.5916 (m-70) REVERT: H 232 GLU cc_start: 0.8093 (tp30) cc_final: 0.7855 (tp30) REVERT: H 245 CYS cc_start: 0.5881 (p) cc_final: 0.5419 (p) REVERT: H 251 LEU cc_start: 0.8215 (tp) cc_final: 0.7990 (tm) REVERT: H 294 LYS cc_start: 0.7483 (ttpt) cc_final: 0.7227 (tttt) REVERT: H 314 LYS cc_start: 0.7689 (tptp) cc_final: 0.7397 (tptt) REVERT: H 316 LYS cc_start: 0.7786 (mtpt) cc_final: 0.7258 (mtpt) REVERT: H 331 LYS cc_start: 0.7290 (mttt) cc_final: 0.6287 (mmtt) REVERT: H 355 ARG cc_start: 0.7148 (ptt90) cc_final: 0.6385 (ttp80) REVERT: H 358 GLN cc_start: 0.7046 (tt0) cc_final: 0.6607 (tt0) REVERT: H 366 GLU cc_start: 0.6569 (mt-10) cc_final: 0.5987 (mt-10) REVERT: H 371 GLN cc_start: 0.6703 (mp10) cc_final: 0.6488 (mp10) REVERT: H 403 LYS cc_start: 0.7187 (mttt) cc_final: 0.6660 (mmtp) REVERT: H 406 LYS cc_start: 0.6774 (mttt) cc_final: 0.6119 (mptt) REVERT: H 415 GLN cc_start: 0.6413 (mt0) cc_final: 0.5964 (mt0) REVERT: H 425 GLN cc_start: 0.6278 (tt0) cc_final: 0.5730 (tt0) REVERT: H 426 GLU cc_start: 0.7296 (tp30) cc_final: 0.6844 (mm-30) REVERT: H 435 GLU cc_start: 0.6919 (tp30) cc_final: 0.6317 (tp30) REVERT: J 97 PHE cc_start: 0.7313 (t80) cc_final: 0.6905 (t80) REVERT: J 117 LYS cc_start: 0.6850 (mmtp) cc_final: 0.6294 (tppp) REVERT: J 173 LYS cc_start: 0.7329 (OUTLIER) cc_final: 0.6532 (mmmt) REVERT: J 175 LYS cc_start: 0.8290 (mtpt) cc_final: 0.7830 (mtpp) REVERT: J 212 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7332 (mt-10) REVERT: J 213 LYS cc_start: 0.6932 (tptt) cc_final: 0.6644 (tppp) REVERT: J 215 GLN cc_start: 0.8278 (mm110) cc_final: 0.7733 (mp10) REVERT: J 220 TYR cc_start: 0.8818 (m-80) cc_final: 0.8505 (m-80) REVERT: J 231 SER cc_start: 0.8810 (t) cc_final: 0.8565 (t) REVERT: J 244 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7601 (mtm-85) REVERT: J 280 GLN cc_start: 0.8196 (mt0) cc_final: 0.7425 (mt0) REVERT: J 299 LYS cc_start: 0.7134 (mmmt) cc_final: 0.6703 (mmtm) REVERT: J 301 MET cc_start: 0.7071 (mmm) cc_final: 0.6549 (mmm) REVERT: J 302 LYS cc_start: 0.7500 (tptt) cc_final: 0.7116 (tptt) REVERT: J 314 THR cc_start: 0.8794 (m) cc_final: 0.8579 (m) REVERT: J 319 LYS cc_start: 0.7520 (mtmt) cc_final: 0.7270 (mtpp) REVERT: J 348 GLU cc_start: 0.7053 (mp0) cc_final: 0.6742 (pm20) REVERT: J 379 LYS cc_start: 0.8029 (mttp) cc_final: 0.7783 (mtpm) REVERT: J 396 LEU cc_start: 0.7929 (mt) cc_final: 0.7153 (mt) REVERT: J 399 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6574 (mt-10) REVERT: J 418 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7223 (mt-10) REVERT: J 427 LYS cc_start: 0.7460 (pttt) cc_final: 0.6694 (ptmm) REVERT: J 443 ASN cc_start: 0.7845 (t0) cc_final: 0.6890 (p0) REVERT: K 10 LYS cc_start: 0.7151 (ptpt) cc_final: 0.6919 (pttt) REVERT: K 39 LYS cc_start: 0.7323 (ptpp) cc_final: 0.7088 (ptpp) REVERT: K 46 LYS cc_start: 0.7410 (mmtm) cc_final: 0.7167 (mttm) REVERT: K 48 GLN cc_start: 0.7725 (pt0) cc_final: 0.7380 (pt0) REVERT: K 60 LYS cc_start: 0.7567 (mttt) cc_final: 0.7281 (mtmm) REVERT: K 64 GLN cc_start: 0.6635 (mt0) cc_final: 0.6040 (pp30) REVERT: K 65 GLU cc_start: 0.7029 (pp20) cc_final: 0.6584 (pp20) REVERT: K 75 GLN cc_start: 0.7448 (tp-100) cc_final: 0.7166 (tp-100) REVERT: K 105 LEU cc_start: 0.7027 (mt) cc_final: 0.6691 (tt) REVERT: K 164 LYS cc_start: 0.7413 (ttmt) cc_final: 0.6771 (ttmm) REVERT: K 173 LYS cc_start: 0.8021 (mmtt) cc_final: 0.7625 (mmtm) REVERT: K 202 MET cc_start: 0.6676 (ttt) cc_final: 0.6084 (ttp) REVERT: K 210 ASN cc_start: 0.6769 (m-40) cc_final: 0.6434 (m110) REVERT: L 5 LYS cc_start: 0.7970 (mttp) cc_final: 0.7226 (tptt) REVERT: L 20 LYS cc_start: 0.7691 (mtpt) cc_final: 0.7389 (mttt) REVERT: L 27 GLU cc_start: 0.6766 (mt-10) cc_final: 0.6467 (mt-10) REVERT: L 49 LEU cc_start: 0.8364 (mt) cc_final: 0.8134 (mp) REVERT: L 51 GLU cc_start: 0.7209 (tp30) cc_final: 0.6930 (tp30) REVERT: L 58 GLN cc_start: 0.7617 (mt0) cc_final: 0.7257 (mt0) REVERT: L 61 ARG cc_start: 0.7546 (mmm160) cc_final: 0.7308 (tpt170) REVERT: L 70 ARG cc_start: 0.6721 (mmp80) cc_final: 0.6410 (mmm-85) REVERT: L 83 LYS cc_start: 0.8127 (tppt) cc_final: 0.7436 (tppp) REVERT: L 84 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7250 (mm-30) REVERT: L 89 LYS cc_start: 0.7958 (ttpt) cc_final: 0.7657 (ttmm) REVERT: L 110 GLN cc_start: 0.8179 (tp40) cc_final: 0.7694 (tp-100) REVERT: L 116 ASN cc_start: 0.7756 (m-40) cc_final: 0.7334 (m-40) REVERT: M 10 LYS cc_start: 0.7452 (tptt) cc_final: 0.6887 (tppp) REVERT: M 15 GLU cc_start: 0.7211 (tp30) cc_final: 0.6889 (pm20) REVERT: M 17 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7306 (tm-30) REVERT: M 61 LYS cc_start: 0.7519 (mtmt) cc_final: 0.6610 (mmmt) REVERT: M 86 LYS cc_start: 0.7678 (mmmm) cc_final: 0.7273 (mmtp) REVERT: M 97 GLU cc_start: 0.7101 (tm-30) cc_final: 0.6481 (tm-30) REVERT: M 101 LYS cc_start: 0.7671 (mttt) cc_final: 0.7307 (mtpt) REVERT: M 107 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7239 (mm-30) REVERT: M 133 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7779 (ttmm) REVERT: M 135 LYS cc_start: 0.8155 (mttt) cc_final: 0.7565 (mtmt) REVERT: M 177 GLU cc_start: 0.7194 (tt0) cc_final: 0.6828 (tt0) REVERT: M 197 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7320 (mm-30) REVERT: M 210 LYS cc_start: 0.8466 (mtpt) cc_final: 0.8158 (mmmm) REVERT: M 211 GLU cc_start: 0.8088 (mp0) cc_final: 0.7721 (mp0) REVERT: M 235 GLN cc_start: 0.6975 (mt0) cc_final: 0.6442 (mt0) REVERT: M 239 GLN cc_start: 0.5689 (mm-40) cc_final: 0.5243 (mm-40) REVERT: M 241 GLU cc_start: 0.6658 (pt0) cc_final: 0.6442 (pt0) REVERT: M 245 GLU cc_start: 0.7469 (tt0) cc_final: 0.6930 (tm-30) REVERT: M 249 MET cc_start: 0.6895 (tpp) cc_final: 0.6279 (tpp) REVERT: M 252 HIS cc_start: 0.6857 (OUTLIER) cc_final: 0.6566 (t-170) REVERT: N 20 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6868 (mm-30) REVERT: N 24 ARG cc_start: 0.7275 (ttm-80) cc_final: 0.7055 (ttt180) REVERT: N 50 LYS cc_start: 0.7038 (mtpp) cc_final: 0.6561 (mmmm) REVERT: N 63 ARG cc_start: 0.7032 (ptp90) cc_final: 0.6601 (ptp-170) REVERT: N 79 ARG cc_start: 0.7374 (ttt90) cc_final: 0.6813 (ttp-170) REVERT: N 92 SER cc_start: 0.7716 (m) cc_final: 0.7410 (p) REVERT: N 102 GLU cc_start: 0.6810 (mm-30) cc_final: 0.6451 (mp0) REVERT: N 105 LYS cc_start: 0.7498 (mttt) cc_final: 0.6724 (mmtp) REVERT: N 108 MET cc_start: 0.8808 (mmm) cc_final: 0.8606 (mmt) REVERT: N 119 LYS cc_start: 0.7500 (mtmm) cc_final: 0.7198 (mttm) REVERT: N 128 ASP cc_start: 0.5000 (p0) cc_final: 0.4486 (p0) REVERT: N 134 ASN cc_start: 0.6982 (m-40) cc_final: 0.6671 (t0) REVERT: N 209 ASN cc_start: 0.7371 (t0) cc_final: 0.6623 (t0) REVERT: N 213 SER cc_start: 0.8121 (t) cc_final: 0.7770 (m) REVERT: N 216 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7171 (mt-10) REVERT: N 218 LYS cc_start: 0.6690 (mttt) cc_final: 0.6458 (mmtt) REVERT: N 247 LYS cc_start: 0.7091 (mtpt) cc_final: 0.6523 (mtmm) REVERT: N 308 GLU cc_start: 0.7121 (mt-10) cc_final: 0.6631 (mt-10) REVERT: N 315 SER cc_start: 0.6938 (m) cc_final: 0.6622 (p) REVERT: O 19 GLN cc_start: 0.6820 (mt0) cc_final: 0.6339 (mm-40) REVERT: O 56 LEU cc_start: 0.8482 (mt) cc_final: 0.7909 (mt) REVERT: O 100 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6502 (mm-30) REVERT: O 101 ARG cc_start: 0.6863 (tpt170) cc_final: 0.6628 (tpp-160) REVERT: O 151 MET cc_start: 0.6984 (ttp) cc_final: 0.6704 (ttm) REVERT: O 154 GLU cc_start: 0.5925 (mm-30) cc_final: 0.4526 (tp30) REVERT: O 156 ARG cc_start: 0.4566 (mmt180) cc_final: 0.3866 (mmt180) REVERT: O 176 LEU cc_start: 0.7396 (mt) cc_final: 0.7169 (tp) REVERT: O 178 GLU cc_start: 0.6167 (mm-30) cc_final: 0.5912 (mm-30) REVERT: O 184 GLU cc_start: 0.7195 (tt0) cc_final: 0.6862 (tt0) REVERT: O 186 GLN cc_start: 0.6696 (tp40) cc_final: 0.6030 (tp40) REVERT: O 187 LYS cc_start: 0.6636 (mtmt) cc_final: 0.6372 (mttt) REVERT: O 190 GLU cc_start: 0.6759 (mm-30) cc_final: 0.6048 (mm-30) REVERT: O 192 LYS cc_start: 0.6224 (tttm) cc_final: 0.5495 (tppt) REVERT: O 206 LYS cc_start: 0.7372 (tttp) cc_final: 0.7062 (mmmm) REVERT: O 215 GLU cc_start: 0.6407 (mt-10) cc_final: 0.6137 (mt-10) REVERT: O 239 LYS cc_start: 0.6943 (ttmt) cc_final: 0.6581 (ttmm) REVERT: O 245 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6971 (mm-30) REVERT: O 246 ARG cc_start: 0.6077 (ptp-110) cc_final: 0.5792 (ptp-110) REVERT: O 247 LYS cc_start: 0.5949 (ttmm) cc_final: 0.5564 (tppp) REVERT: O 250 ARG cc_start: 0.6482 (tmm-80) cc_final: 0.6209 (ptt180) REVERT: O 495 MET cc_start: 0.7552 (OUTLIER) cc_final: 0.6706 (pp-130) REVERT: P 10 GLU cc_start: 0.7509 (pt0) cc_final: 0.6467 (pm20) REVERT: P 20 TYR cc_start: 0.7087 (OUTLIER) cc_final: 0.6478 (p90) REVERT: P 131 THR cc_start: 0.7621 (m) cc_final: 0.7090 (p) REVERT: P 159 ASP cc_start: 0.6619 (t0) cc_final: 0.5689 (t0) REVERT: P 162 LYS cc_start: 0.7230 (mppt) cc_final: 0.6473 (mmtm) REVERT: P 168 GLU cc_start: 0.6690 (tp30) cc_final: 0.6275 (tp30) REVERT: P 172 LYS cc_start: 0.7029 (tppt) cc_final: 0.6585 (tppt) REVERT: Q 464 LEU cc_start: 0.8696 (pp) cc_final: 0.8357 (mm) REVERT: Q 508 MET cc_start: 0.7667 (mtt) cc_final: 0.6785 (ptm) REVERT: Q 958 MET cc_start: 0.3952 (ttp) cc_final: 0.3539 (tpt) REVERT: R 74 GLU cc_start: 0.8080 (mm-30) cc_final: 0.6626 (mp0) REVERT: S 50 LYS cc_start: 0.7426 (mmmt) cc_final: 0.7058 (mmmt) REVERT: S 64 ASP cc_start: 0.7135 (t0) cc_final: 0.6815 (t70) REVERT: S 67 GLN cc_start: 0.7656 (OUTLIER) cc_final: 0.7356 (tp40) REVERT: S 77 GLU cc_start: 0.6842 (mt-10) cc_final: 0.6525 (mt-10) REVERT: S 81 MET cc_start: 0.7419 (mmm) cc_final: 0.6799 (mmm) REVERT: S 85 ARG cc_start: 0.7458 (mtt180) cc_final: 0.7124 (mtt180) REVERT: S 113 LYS cc_start: 0.7696 (mtpt) cc_final: 0.7064 (mttm) REVERT: S 191 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.7834 (mtpp) REVERT: S 236 GLN cc_start: 0.7725 (tp40) cc_final: 0.7448 (tp40) REVERT: S 267 TYR cc_start: 0.8179 (m-80) cc_final: 0.7437 (m-80) REVERT: S 315 ASN cc_start: 0.7978 (t0) cc_final: 0.7618 (t0) REVERT: S 344 LYS cc_start: 0.7661 (tttm) cc_final: 0.7431 (tttm) REVERT: S 445 GLU cc_start: 0.8344 (tt0) cc_final: 0.7866 (mp0) REVERT: T 289 GLU cc_start: 0.7256 (mm-30) cc_final: 0.7007 (mm-30) REVERT: T 312 TYR cc_start: 0.7250 (t80) cc_final: 0.6977 (t80) REVERT: T 316 ARG cc_start: 0.7481 (mmt180) cc_final: 0.7179 (mmt180) REVERT: T 327 LYS cc_start: 0.7459 (ttmt) cc_final: 0.7142 (mtpp) REVERT: T 328 LYS cc_start: 0.8017 (mmmm) cc_final: 0.7717 (mmpt) REVERT: T 382 MET cc_start: 0.7536 (mmt) cc_final: 0.7171 (mmp) REVERT: T 660 ILE cc_start: 0.8204 (mm) cc_final: 0.7999 (mm) REVERT: T 705 ARG cc_start: 0.8210 (mtp180) cc_final: 0.7987 (mtm180) REVERT: T 730 GLN cc_start: 0.7199 (mm-40) cc_final: 0.6606 (mm-40) REVERT: W 37 GLU cc_start: 0.7087 (pt0) cc_final: 0.6833 (pt0) REVERT: W 65 ILE cc_start: 0.8522 (tt) cc_final: 0.8231 (tt) REVERT: W 118 ARG cc_start: 0.8201 (ttm-80) cc_final: 0.7879 (ttt180) REVERT: W 137 LEU cc_start: 0.7829 (mt) cc_final: 0.7591 (mt) REVERT: W 163 GLU cc_start: 0.7456 (mp0) cc_final: 0.6380 (mp0) REVERT: W 205 LYS cc_start: 0.7419 (mttm) cc_final: 0.7001 (mttm) REVERT: W 217 GLN cc_start: 0.8224 (tp40) cc_final: 0.7897 (tp-100) REVERT: Y 27 LYS cc_start: 0.8312 (mmtt) cc_final: 0.7681 (mmtt) REVERT: Y 38 LYS cc_start: 0.8388 (mtpt) cc_final: 0.8104 (mmtm) REVERT: Z 124 ILE cc_start: 0.8380 (pp) cc_final: 0.8149 (mm) REVERT: b 11 ARG cc_start: 0.6007 (OUTLIER) cc_final: 0.5415 (mpt180) REVERT: b 14 ASN cc_start: 0.8141 (m110) cc_final: 0.7654 (m110) REVERT: b 17 ASP cc_start: 0.8154 (m-30) cc_final: 0.7896 (t70) REVERT: b 21 ARG cc_start: 0.7808 (pmm-80) cc_final: 0.7118 (pmm-80) REVERT: b 26 ASP cc_start: 0.7740 (p0) cc_final: 0.7340 (p0) REVERT: b 28 ARG cc_start: 0.7470 (mpt-90) cc_final: 0.6712 (mpp80) REVERT: b 52 ARG cc_start: 0.7508 (ttp80) cc_final: 0.6828 (ptp-110) REVERT: b 78 GLU cc_start: 0.7032 (tt0) cc_final: 0.6707 (tp30) REVERT: b 79 LYS cc_start: 0.7799 (pttt) cc_final: 0.7192 (pptt) REVERT: b 93 LEU cc_start: 0.8204 (tp) cc_final: 0.7537 (mt) REVERT: d 32 LYS cc_start: 0.7998 (ttpt) cc_final: 0.7793 (mtpm) REVERT: e 23 GLN cc_start: 0.7726 (pt0) cc_final: 0.7473 (pt0) REVERT: e 29 ILE cc_start: 0.8096 (mt) cc_final: 0.7742 (mm) REVERT: e 50 MET cc_start: 0.7808 (ttt) cc_final: 0.7606 (ttt) REVERT: f 39 ARG cc_start: 0.5531 (mtt180) cc_final: 0.5212 (mmt90) REVERT: f 50 ASN cc_start: 0.7750 (m-40) cc_final: 0.7104 (m110) REVERT: f 54 ASN cc_start: 0.7655 (t0) cc_final: 0.7398 (p0) REVERT: g 9 LYS cc_start: 0.8385 (tmtt) cc_final: 0.7923 (tptp) REVERT: g 11 MET cc_start: 0.7180 (ptm) cc_final: 0.6758 (tpp) REVERT: g 23 ARG cc_start: 0.7792 (ptt-90) cc_final: 0.7494 (ptt180) REVERT: g 44 MET cc_start: 0.6369 (tpp) cc_final: 0.5805 (tpt) REVERT: g 70 SER cc_start: 0.8003 (OUTLIER) cc_final: 0.7645 (t) REVERT: j 38 MET cc_start: 0.7227 (ttt) cc_final: 0.6988 (ttp) REVERT: j 71 ASN cc_start: 0.8092 (t160) cc_final: 0.7218 (m110) REVERT: j 76 TRP cc_start: 0.7149 (p90) cc_final: 0.6923 (p-90) REVERT: m 49 ARG cc_start: 0.8051 (tpt-90) cc_final: 0.7072 (tpt170) REVERT: n 57 THR cc_start: 0.8255 (t) cc_final: 0.7943 (p) REVERT: o 58 ARG cc_start: 0.6760 (mtm110) cc_final: 0.6482 (mtm-85) REVERT: o 196 TYR cc_start: 0.0589 (m-80) cc_final: -0.0363 (m-80) REVERT: o 209 ILE cc_start: 0.2518 (mm) cc_final: 0.2317 (mm) REVERT: o 385 TYR cc_start: 0.5330 (m-80) cc_final: 0.4691 (m-80) REVERT: p 24 GLN cc_start: 0.6219 (tt0) cc_final: 0.6016 (tp-100) REVERT: r 53 ASN cc_start: 0.7081 (m-40) cc_final: 0.6717 (m-40) REVERT: t 1 MET cc_start: 0.0157 (mmp) cc_final: -0.2733 (mtt) REVERT: u 26 SER cc_start: 0.6275 (p) cc_final: 0.5986 (t) REVERT: u 48 GLU cc_start: 0.4799 (pm20) cc_final: 0.4186 (pm20) REVERT: u 96 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8533 (t80) REVERT: v 85 GLN cc_start: 0.7710 (tt0) cc_final: 0.7087 (tp40) REVERT: w 178 LYS cc_start: 0.0883 (OUTLIER) cc_final: 0.0484 (mmpt) REVERT: y 76 ASP cc_start: 0.6837 (p0) cc_final: 0.6586 (p0) REVERT: y 97 TYR cc_start: 0.7571 (m-80) cc_final: 0.7325 (m-10) REVERT: y 99 GLN cc_start: 0.7773 (mm-40) cc_final: 0.7002 (mm-40) REVERT: y 183 MET cc_start: 0.6612 (mtm) cc_final: 0.6286 (mtp) outliers start: 301 outliers final: 131 residues processed: 2371 average time/residue: 1.7117 time to fit residues: 5666.6948 Evaluate side-chains 2213 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 2056 time to evaluate : 8.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 287 GLU Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 662 GLN Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 1042 SER Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1108 LYS Chi-restraints excluded: chain A residue 1132 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1273 GLN Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1323 SER Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1436 LEU Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1825 ILE Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2033 THR Chi-restraints excluded: chain A residue 2048 TRP Chi-restraints excluded: chain B residue 587 GLU Chi-restraints excluded: chain B residue 595 SER Chi-restraints excluded: chain B residue 1472 ILE Chi-restraints excluded: chain B residue 1644 MET Chi-restraints excluded: chain B residue 1721 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain C residue 124 LEU Chi-restraints excluded: chain C residue 225 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 468 LEU Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 725 ARG Chi-restraints excluded: chain D residue 93 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 157 ILE Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 196 THR Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain J residue 169 LEU Chi-restraints excluded: chain J residue 173 LYS Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 143 VAL Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain M residue 252 HIS Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 101 THR Chi-restraints excluded: chain O residue 89 ASP Chi-restraints excluded: chain O residue 209 THR Chi-restraints excluded: chain O residue 237 ILE Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain O residue 495 MET Chi-restraints excluded: chain P residue 20 TYR Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 67 GLN Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 312 ILE Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 406 ILE Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 450 TRP Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 720 LEU Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 135 CYS Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 104 SER Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 19 LYS Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain c residue 219 MET Chi-restraints excluded: chain d residue 34 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain e residue 14 ILE Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 89 LEU Chi-restraints excluded: chain f residue 68 LEU Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 54 ASN Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 41 THR Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 94 LEU Chi-restraints excluded: chain k residue 39 LYS Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain l residue 57 SER Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 9 LYS Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 46 PHE Chi-restraints excluded: chain p residue 56 GLU Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 88 THR Chi-restraints excluded: chain q residue 81 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 46 ILE Chi-restraints excluded: chain t residue 104 SER Chi-restraints excluded: chain u residue 96 PHE Chi-restraints excluded: chain v residue 77 ILE Chi-restraints excluded: chain w residue 178 LYS Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain y residue 75 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 637 optimal weight: 0.3980 chunk 356 optimal weight: 50.0000 chunk 955 optimal weight: 0.9990 chunk 781 optimal weight: 0.3980 chunk 316 optimal weight: 9.9990 chunk 1149 optimal weight: 0.8980 chunk 1242 optimal weight: 50.0000 chunk 1024 optimal weight: 6.9990 chunk 1140 optimal weight: 20.0000 chunk 392 optimal weight: 7.9990 chunk 922 optimal weight: 0.9990 overall best weight: 0.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 559 GLN A 864 GLN A 948 HIS ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1522 ASN A1548 GLN A2180 GLN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1280 ASN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 119 ASN ** C 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 290 HIS C 431 GLN C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 107 ASN H 362 ASN L 128 GLN M 31 ASN M 202 GLN N 89 HIS ** S 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 116 ASN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN W 158 ASN Z 13 GLN Z 117 ASN ** g 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 74 ASN ** m 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 322 ASN o 358 ASN p 22 GLN r 47 ASN s 134 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6281 moved from start: 0.2527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 112280 Z= 0.176 Angle : 0.594 14.170 154436 Z= 0.310 Chirality : 0.043 0.487 17997 Planarity : 0.004 0.058 17650 Dihedral : 15.951 176.083 21600 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 2.91 % Allowed : 14.46 % Favored : 82.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.85 (0.08), residues: 11940 helix: 1.19 (0.07), residues: 5505 sheet: -0.10 (0.12), residues: 1745 loop : 0.25 (0.09), residues: 4690 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP t 88 HIS 0.009 0.001 HIS B1102 PHE 0.047 0.001 PHE j 26 TYR 0.019 0.001 TYR H 179 ARG 0.015 0.000 ARG Z 125 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2493 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 2187 time to evaluate : 8.374 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: A 152 LYS cc_start: 0.7681 (tttp) cc_final: 0.7332 (ttmt) REVERT: A 154 TYR cc_start: 0.8261 (m-80) cc_final: 0.7743 (m-80) REVERT: A 187 LYS cc_start: 0.8340 (tttm) cc_final: 0.7952 (tttt) REVERT: A 226 ARG cc_start: 0.7139 (mtp-110) cc_final: 0.6727 (mtm180) REVERT: A 230 ASP cc_start: 0.6211 (m-30) cc_final: 0.5982 (m-30) REVERT: A 253 GLN cc_start: 0.7905 (mt0) cc_final: 0.7552 (mt0) REVERT: A 274 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7638 (pp20) REVERT: A 277 LYS cc_start: 0.7992 (tttm) cc_final: 0.7594 (tttp) REVERT: A 287 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7713 (tt0) REVERT: A 291 LYS cc_start: 0.8335 (pttt) cc_final: 0.7971 (mtmt) REVERT: A 292 LYS cc_start: 0.8422 (mmtt) cc_final: 0.7943 (mmmm) REVERT: A 304 ASP cc_start: 0.6677 (p0) cc_final: 0.6160 (p0) REVERT: A 307 GLU cc_start: 0.7461 (mt-10) cc_final: 0.6746 (mt-10) REVERT: A 372 ARG cc_start: 0.6976 (mtt90) cc_final: 0.6412 (mtm180) REVERT: A 427 SER cc_start: 0.8728 (m) cc_final: 0.8382 (p) REVERT: A 465 GLU cc_start: 0.7024 (tp30) cc_final: 0.6604 (mm-30) REVERT: A 477 MET cc_start: 0.8511 (mtt) cc_final: 0.8262 (mtp) REVERT: A 524 LYS cc_start: 0.7601 (mmtm) cc_final: 0.6935 (mmtm) REVERT: A 546 LYS cc_start: 0.7959 (mmtp) cc_final: 0.7534 (mttt) REVERT: A 634 ASP cc_start: 0.7500 (m-30) cc_final: 0.7202 (m-30) REVERT: A 678 ARG cc_start: 0.7200 (ttm-80) cc_final: 0.6637 (ttt90) REVERT: A 690 LYS cc_start: 0.8019 (mmtt) cc_final: 0.7621 (mmtp) REVERT: A 693 LYS cc_start: 0.8239 (tttp) cc_final: 0.7591 (ttmt) REVERT: A 743 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.7474 (mmpt) REVERT: A 757 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7244 (mm-30) REVERT: A 809 LYS cc_start: 0.7121 (tttt) cc_final: 0.6486 (tppt) REVERT: A 842 LYS cc_start: 0.7649 (tttm) cc_final: 0.7148 (tppp) REVERT: A 846 LYS cc_start: 0.7603 (pttt) cc_final: 0.7303 (ptmt) REVERT: A 873 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6646 (mt-10) REVERT: A 877 GLU cc_start: 0.6835 (mp0) cc_final: 0.6517 (mp0) REVERT: A 886 MET cc_start: 0.7652 (tpt) cc_final: 0.6832 (tpp) REVERT: A 888 GLU cc_start: 0.6570 (tt0) cc_final: 0.5835 (tp30) REVERT: A 891 GLU cc_start: 0.6704 (pt0) cc_final: 0.6034 (pt0) REVERT: A 910 LYS cc_start: 0.6772 (mttt) cc_final: 0.6455 (mtmp) REVERT: A 920 LYS cc_start: 0.6898 (ttpp) cc_final: 0.6610 (ttpp) REVERT: A 922 VAL cc_start: 0.7857 (t) cc_final: 0.7645 (p) REVERT: A 934 ARG cc_start: 0.5870 (OUTLIER) cc_final: 0.5495 (mtp180) REVERT: A 942 GLU cc_start: 0.6962 (tt0) cc_final: 0.6657 (tt0) REVERT: A 961 GLN cc_start: 0.7804 (tt0) cc_final: 0.7585 (tt0) REVERT: A 965 LYS cc_start: 0.8294 (mttp) cc_final: 0.7841 (mmpt) REVERT: A 1027 LYS cc_start: 0.7666 (mtpt) cc_final: 0.7407 (mttt) REVERT: A 1054 LEU cc_start: 0.7947 (mt) cc_final: 0.7706 (mp) REVERT: A 1057 MET cc_start: 0.7921 (ttp) cc_final: 0.7184 (tmm) REVERT: A 1068 ARG cc_start: 0.7858 (OUTLIER) cc_final: 0.6522 (mmt90) REVERT: A 1071 ARG cc_start: 0.8061 (mtp85) cc_final: 0.7385 (mtt90) REVERT: A 1077 ASN cc_start: 0.7762 (m-40) cc_final: 0.7293 (m-40) REVERT: A 1122 ASP cc_start: 0.7780 (m-30) cc_final: 0.7302 (m-30) REVERT: A 1129 GLU cc_start: 0.6788 (mp0) cc_final: 0.6415 (mp0) REVERT: A 1143 GLU cc_start: 0.7260 (OUTLIER) cc_final: 0.6848 (pm20) REVERT: A 1146 GLN cc_start: 0.7965 (mm110) cc_final: 0.7494 (mm-40) REVERT: A 1153 GLU cc_start: 0.7450 (tt0) cc_final: 0.7060 (tt0) REVERT: A 1176 GLU cc_start: 0.6263 (pm20) cc_final: 0.5787 (pm20) REVERT: A 1182 LEU cc_start: 0.8258 (tp) cc_final: 0.8044 (tp) REVERT: A 1185 GLU cc_start: 0.6874 (mm-30) cc_final: 0.6392 (tt0) REVERT: A 1209 LYS cc_start: 0.7552 (tttm) cc_final: 0.7103 (mtpm) REVERT: A 1214 ARG cc_start: 0.7368 (mtt180) cc_final: 0.7068 (mtt-85) REVERT: A 1253 LYS cc_start: 0.7747 (pttt) cc_final: 0.7320 (ptpt) REVERT: A 1262 MET cc_start: 0.8527 (ttm) cc_final: 0.8240 (ttm) REVERT: A 1279 VAL cc_start: 0.7888 (OUTLIER) cc_final: 0.7650 (p) REVERT: A 1290 ASP cc_start: 0.7714 (t0) cc_final: 0.7394 (t0) REVERT: A 1306 GLU cc_start: 0.6229 (tp30) cc_final: 0.6020 (tm-30) REVERT: A 1307 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.6948 (pp20) REVERT: A 1311 LYS cc_start: 0.7343 (mttt) cc_final: 0.7131 (mtpp) REVERT: A 1321 MET cc_start: 0.7453 (ttm) cc_final: 0.7188 (ttm) REVERT: A 1330 LYS cc_start: 0.7409 (mttt) cc_final: 0.6695 (mtmt) REVERT: A 1362 LYS cc_start: 0.8229 (mttt) cc_final: 0.8029 (mttp) REVERT: A 1366 ARG cc_start: 0.7524 (mtm-85) cc_final: 0.7183 (mtm-85) REVERT: A 1499 ARG cc_start: 0.6469 (tmt-80) cc_final: 0.5408 (tpm170) REVERT: A 1515 LYS cc_start: 0.7825 (mttt) cc_final: 0.7496 (mttm) REVERT: A 1535 LYS cc_start: 0.7120 (ttpt) cc_final: 0.6817 (mmmt) REVERT: A 1574 PHE cc_start: 0.7225 (p90) cc_final: 0.6959 (p90) REVERT: A 1581 PHE cc_start: 0.7524 (t80) cc_final: 0.7203 (t80) REVERT: A 1585 MET cc_start: 0.7686 (mmp) cc_final: 0.7098 (tpt) REVERT: A 1600 GLN cc_start: 0.7313 (mm-40) cc_final: 0.6941 (mm-40) REVERT: A 1662 VAL cc_start: 0.8070 (t) cc_final: 0.7759 (t) REVERT: A 1667 GLN cc_start: 0.6742 (tm-30) cc_final: 0.6401 (tp40) REVERT: A 1668 ILE cc_start: 0.8204 (tt) cc_final: 0.7920 (tt) REVERT: A 1670 ASP cc_start: 0.6210 (m-30) cc_final: 0.5859 (t0) REVERT: A 1683 LYS cc_start: 0.7641 (ttpp) cc_final: 0.7157 (ttmm) REVERT: A 1689 ARG cc_start: 0.7526 (mtm180) cc_final: 0.7034 (mtp85) REVERT: A 1713 LYS cc_start: 0.7748 (pmtt) cc_final: 0.7428 (ptmm) REVERT: A 1744 ASP cc_start: 0.7344 (m-30) cc_final: 0.7129 (m-30) REVERT: A 1774 MET cc_start: 0.7904 (ttm) cc_final: 0.7576 (ttm) REVERT: A 1784 TYR cc_start: 0.8174 (p90) cc_final: 0.7792 (p90) REVERT: A 1806 MET cc_start: 0.8112 (mmm) cc_final: 0.7462 (mmm) REVERT: A 1807 LYS cc_start: 0.7978 (tppt) cc_final: 0.7657 (tppt) REVERT: A 1821 LYS cc_start: 0.6844 (mttm) cc_final: 0.6506 (tmtt) REVERT: A 1824 GLN cc_start: 0.7184 (mt0) cc_final: 0.6747 (mt0) REVERT: A 1826 TYR cc_start: 0.7423 (m-80) cc_final: 0.6883 (m-80) REVERT: A 1827 GLN cc_start: 0.7213 (tt0) cc_final: 0.6762 (pt0) REVERT: A 1948 MET cc_start: 0.6465 (mmp) cc_final: 0.5981 (mmm) REVERT: A 1972 ASP cc_start: 0.8345 (OUTLIER) cc_final: 0.8135 (p0) REVERT: A 1986 MET cc_start: 0.5062 (tmm) cc_final: 0.3788 (tmm) REVERT: A 2020 GLU cc_start: 0.7473 (mp0) cc_final: 0.7089 (mm-30) REVERT: B 517 MET cc_start: 0.3359 (mmt) cc_final: 0.2687 (mmt) REVERT: B 722 MET cc_start: 0.9355 (ptp) cc_final: 0.9128 (mmm) REVERT: B 1242 MET cc_start: 0.8656 (mmm) cc_final: 0.8264 (tpt) REVERT: B 1527 MET cc_start: 0.3670 (mtt) cc_final: 0.3223 (mpt) REVERT: B 1609 MET cc_start: 0.7550 (mpp) cc_final: 0.7284 (mpp) REVERT: B 1683 LEU cc_start: 0.8919 (tp) cc_final: 0.8715 (tp) REVERT: B 1706 MET cc_start: 0.8639 (mpt) cc_final: 0.8226 (mmp) REVERT: B 1930 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8663 (tm) REVERT: B 2002 ASN cc_start: 0.8798 (m-40) cc_final: 0.8206 (t0) REVERT: B 2003 LYS cc_start: 0.9542 (tttt) cc_final: 0.9198 (tmtt) REVERT: B 2163 LYS cc_start: 0.7088 (mptt) cc_final: 0.6606 (mmpt) REVERT: C 82 ASN cc_start: 0.8138 (m-40) cc_final: 0.7643 (m-40) REVERT: C 84 GLN cc_start: 0.8158 (mt0) cc_final: 0.7400 (mt0) REVERT: C 97 ARG cc_start: 0.6811 (mtt180) cc_final: 0.6051 (mtt180) REVERT: C 99 LYS cc_start: 0.7478 (mttt) cc_final: 0.7049 (mtmm) REVERT: C 115 LYS cc_start: 0.8097 (mmtt) cc_final: 0.7808 (mmtm) REVERT: C 159 LYS cc_start: 0.8229 (mttt) cc_final: 0.7817 (mttm) REVERT: C 160 ARG cc_start: 0.7810 (ttt90) cc_final: 0.7485 (ttt180) REVERT: C 166 LYS cc_start: 0.7723 (mmtt) cc_final: 0.7081 (ttmt) REVERT: C 182 LYS cc_start: 0.7296 (tptp) cc_final: 0.6710 (mmmm) REVERT: C 233 ASP cc_start: 0.7545 (m-30) cc_final: 0.7138 (m-30) REVERT: C 243 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7459 (mp0) REVERT: C 254 LYS cc_start: 0.7828 (mttt) cc_final: 0.7123 (mmtp) REVERT: C 256 SER cc_start: 0.9099 (m) cc_final: 0.8830 (m) REVERT: C 258 LYS cc_start: 0.8347 (tttt) cc_final: 0.7966 (ttmp) REVERT: C 303 VAL cc_start: 0.8622 (p) cc_final: 0.8421 (t) REVERT: C 308 ASP cc_start: 0.8014 (m-30) cc_final: 0.7484 (m-30) REVERT: C 310 ASN cc_start: 0.7305 (m-40) cc_final: 0.6923 (m-40) REVERT: C 343 ASP cc_start: 0.7754 (m-30) cc_final: 0.7513 (m-30) REVERT: C 347 ARG cc_start: 0.8360 (mtt90) cc_final: 0.7907 (mtt-85) REVERT: C 356 LYS cc_start: 0.8625 (mtmt) cc_final: 0.8261 (mtpp) REVERT: C 360 ARG cc_start: 0.7204 (ttp80) cc_final: 0.6941 (ttp80) REVERT: C 362 LYS cc_start: 0.7990 (mttt) cc_final: 0.7601 (tppp) REVERT: C 398 ASN cc_start: 0.7563 (m-40) cc_final: 0.6791 (m-40) REVERT: C 411 GLU cc_start: 0.7447 (mm-30) cc_final: 0.7090 (mm-30) REVERT: C 437 ASP cc_start: 0.7900 (t0) cc_final: 0.7533 (t0) REVERT: C 441 ARG cc_start: 0.7368 (mmm160) cc_final: 0.6908 (mmm160) REVERT: C 494 LYS cc_start: 0.8577 (mmtp) cc_final: 0.8001 (mtmm) REVERT: C 512 LYS cc_start: 0.7974 (OUTLIER) cc_final: 0.7710 (tttp) REVERT: C 533 GLU cc_start: 0.6528 (OUTLIER) cc_final: 0.4132 (tt0) REVERT: C 558 LYS cc_start: 0.8300 (tttt) cc_final: 0.8052 (tttm) REVERT: C 586 MET cc_start: 0.7428 (tpp) cc_final: 0.6946 (tpp) REVERT: C 596 ASP cc_start: 0.8512 (t0) cc_final: 0.8232 (t0) REVERT: C 613 ARG cc_start: 0.7539 (ttp-170) cc_final: 0.7118 (tmm-80) REVERT: C 624 LYS cc_start: 0.7275 (mttt) cc_final: 0.7046 (mtmm) REVERT: C 638 GLU cc_start: 0.7761 (mp0) cc_final: 0.7498 (mp0) REVERT: C 665 LYS cc_start: 0.7898 (mtpp) cc_final: 0.7481 (mttp) REVERT: C 669 LYS cc_start: 0.8170 (mtmt) cc_final: 0.7907 (mtmm) REVERT: C 713 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7209 (tm-30) REVERT: C 722 ASP cc_start: 0.7283 (m-30) cc_final: 0.6958 (t0) REVERT: C 766 TRP cc_start: 0.7917 (m-10) cc_final: 0.7448 (m100) REVERT: C 804 LYS cc_start: 0.7621 (ttmm) cc_final: 0.7333 (ttmm) REVERT: C 842 MET cc_start: 0.8567 (tpt) cc_final: 0.8292 (tpt) REVERT: C 881 LYS cc_start: 0.8227 (mtpp) cc_final: 0.7761 (mmmm) REVERT: C 887 ARG cc_start: 0.7158 (OUTLIER) cc_final: 0.6453 (ptp-170) REVERT: C 890 LYS cc_start: 0.8006 (tttt) cc_final: 0.7467 (tppp) REVERT: C 910 GLU cc_start: 0.7904 (mm-30) cc_final: 0.7351 (mm-30) REVERT: C 915 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7569 (tt0) REVERT: C 917 ASP cc_start: 0.7902 (m-30) cc_final: 0.7594 (m-30) REVERT: C 943 ASP cc_start: 0.7462 (m-30) cc_final: 0.6534 (t70) REVERT: C 953 LYS cc_start: 0.8416 (mmtt) cc_final: 0.8095 (mmmm) REVERT: C 955 LYS cc_start: 0.8237 (mmmm) cc_final: 0.7880 (mtpp) REVERT: C 973 ARG cc_start: 0.7507 (ttp80) cc_final: 0.6900 (ttm-80) REVERT: D 21 GLU cc_start: 0.6986 (mt-10) cc_final: 0.6711 (mm-30) REVERT: D 45 THR cc_start: 0.7887 (m) cc_final: 0.7024 (p) REVERT: D 67 LYS cc_start: 0.6594 (mmtp) cc_final: 0.6271 (mptt) REVERT: D 69 GLU cc_start: 0.6306 (mt-10) cc_final: 0.5671 (mt-10) REVERT: D 70 LEU cc_start: 0.7446 (tp) cc_final: 0.7154 (tp) REVERT: D 143 ARG cc_start: 0.6632 (mtm-85) cc_final: 0.6135 (mmm-85) REVERT: D 185 ASN cc_start: 0.6302 (m-40) cc_final: 0.5986 (m110) REVERT: D 187 ARG cc_start: 0.5873 (ttp80) cc_final: 0.5496 (mtp85) REVERT: D 192 GLU cc_start: 0.5657 (mm-30) cc_final: 0.5346 (mm-30) REVERT: D 193 MET cc_start: 0.6680 (ttp) cc_final: 0.5907 (mtp) REVERT: D 199 MET cc_start: 0.5287 (tmm) cc_final: 0.5010 (tmm) REVERT: F 23 VAL cc_start: 0.6663 (t) cc_final: 0.6313 (m) REVERT: F 35 GLN cc_start: 0.6659 (OUTLIER) cc_final: 0.6350 (mt0) REVERT: G 17 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6583 (mt-10) REVERT: G 21 GLU cc_start: 0.7314 (pt0) cc_final: 0.6686 (pt0) REVERT: G 22 SER cc_start: 0.8548 (t) cc_final: 0.8190 (p) REVERT: G 33 GLN cc_start: 0.7514 (mt0) cc_final: 0.6897 (mt0) REVERT: G 37 ASN cc_start: 0.6652 (t0) cc_final: 0.6337 (t0) REVERT: G 43 SER cc_start: 0.7167 (t) cc_final: 0.6010 (p) REVERT: G 46 GLU cc_start: 0.7070 (pt0) cc_final: 0.6560 (pt0) REVERT: G 52 ARG cc_start: 0.5613 (mtt90) cc_final: 0.5048 (ttm-80) REVERT: G 73 MET cc_start: 0.6020 (pmm) cc_final: 0.5691 (pmm) REVERT: G 227 LYS cc_start: 0.7412 (tppt) cc_final: 0.6525 (tppp) REVERT: H 22 ARG cc_start: 0.7078 (ttt180) cc_final: 0.6473 (tmm-80) REVERT: H 34 MET cc_start: 0.4932 (mmp) cc_final: 0.4710 (mmp) REVERT: H 42 ARG cc_start: 0.8128 (mtm180) cc_final: 0.7262 (tmm160) REVERT: H 94 LEU cc_start: 0.8979 (tp) cc_final: 0.8718 (tp) REVERT: H 96 LYS cc_start: 0.7408 (mttt) cc_final: 0.7039 (mtpm) REVERT: H 101 MET cc_start: 0.7352 (mmm) cc_final: 0.6985 (ttt) REVERT: H 105 GLN cc_start: 0.7654 (mm110) cc_final: 0.7169 (mm-40) REVERT: H 132 GLU cc_start: 0.7370 (pm20) cc_final: 0.7040 (pm20) REVERT: H 133 ILE cc_start: 0.9216 (mm) cc_final: 0.8761 (pt) REVERT: H 149 ARG cc_start: 0.7671 (ttp-170) cc_final: 0.6825 (ttm110) REVERT: H 156 LYS cc_start: 0.8317 (tttt) cc_final: 0.7812 (ttmm) REVERT: H 157 ILE cc_start: 0.8611 (OUTLIER) cc_final: 0.8404 (tp) REVERT: H 167 LYS cc_start: 0.7690 (ttmt) cc_final: 0.7302 (tttp) REVERT: H 168 LYS cc_start: 0.8578 (tptm) cc_final: 0.8343 (mmmt) REVERT: H 184 GLN cc_start: 0.8616 (mm110) cc_final: 0.8278 (mm-40) REVERT: H 225 HIS cc_start: 0.6585 (m-70) cc_final: 0.6208 (m-70) REVERT: H 245 CYS cc_start: 0.6088 (p) cc_final: 0.5793 (p) REVERT: H 294 LYS cc_start: 0.7635 (ttpt) cc_final: 0.7415 (tttt) REVERT: H 314 LYS cc_start: 0.7600 (tptp) cc_final: 0.7277 (tppt) REVERT: H 315 LEU cc_start: 0.7514 (mt) cc_final: 0.7311 (mt) REVERT: H 316 LYS cc_start: 0.7764 (mtpt) cc_final: 0.7252 (mttm) REVERT: H 331 LYS cc_start: 0.7296 (mttt) cc_final: 0.6308 (mmtt) REVERT: H 355 ARG cc_start: 0.6976 (ptt90) cc_final: 0.6483 (mtp-110) REVERT: H 358 GLN cc_start: 0.7063 (tt0) cc_final: 0.6609 (tt0) REVERT: H 366 GLU cc_start: 0.6477 (mt-10) cc_final: 0.5893 (mt-10) REVERT: H 403 LYS cc_start: 0.7169 (mttt) cc_final: 0.6664 (mmtt) REVERT: H 406 LYS cc_start: 0.6773 (mttt) cc_final: 0.6107 (mptt) REVERT: H 415 GLN cc_start: 0.6423 (mt0) cc_final: 0.5904 (mt0) REVERT: H 425 GLN cc_start: 0.6250 (tt0) cc_final: 0.5747 (tt0) REVERT: H 435 GLU cc_start: 0.6873 (tp30) cc_final: 0.6204 (tp30) REVERT: H 448 MET cc_start: 0.7701 (ptt) cc_final: 0.7179 (ptp) REVERT: J 54 TYR cc_start: 0.7779 (t80) cc_final: 0.7156 (t80) REVERT: J 97 PHE cc_start: 0.7361 (t80) cc_final: 0.6890 (t80) REVERT: J 117 LYS cc_start: 0.6844 (mmtp) cc_final: 0.6304 (tppp) REVERT: J 139 LEU cc_start: 0.8082 (mt) cc_final: 0.7715 (mm) REVERT: J 153 GLU cc_start: 0.7419 (mm-30) cc_final: 0.7216 (mm-30) REVERT: J 175 LYS cc_start: 0.8282 (mtpt) cc_final: 0.7705 (mtpp) REVERT: J 215 GLN cc_start: 0.8324 (mm110) cc_final: 0.8122 (mm-40) REVERT: J 220 TYR cc_start: 0.8737 (m-80) cc_final: 0.8472 (m-80) REVERT: J 231 SER cc_start: 0.8814 (t) cc_final: 0.8499 (t) REVERT: J 244 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.7543 (mtm-85) REVERT: J 280 GLN cc_start: 0.8085 (mt0) cc_final: 0.7433 (mt0) REVERT: J 299 LYS cc_start: 0.7084 (mmmt) cc_final: 0.6657 (mmtt) REVERT: J 301 MET cc_start: 0.6888 (mmm) cc_final: 0.6685 (mmm) REVERT: J 302 LYS cc_start: 0.7419 (tptt) cc_final: 0.7000 (tptt) REVERT: J 314 THR cc_start: 0.8545 (m) cc_final: 0.8298 (m) REVERT: J 319 LYS cc_start: 0.7606 (mtmt) cc_final: 0.7346 (mtpp) REVERT: J 379 LYS cc_start: 0.8069 (mttp) cc_final: 0.7817 (mtpm) REVERT: J 396 LEU cc_start: 0.7577 (mt) cc_final: 0.6632 (mt) REVERT: J 399 GLU cc_start: 0.7041 (mt-10) cc_final: 0.6475 (mt-10) REVERT: J 418 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7173 (mt-10) REVERT: J 427 LYS cc_start: 0.7471 (pttt) cc_final: 0.6772 (ptmm) REVERT: J 434 LYS cc_start: 0.6738 (ttmm) cc_final: 0.6402 (ttpp) REVERT: J 443 ASN cc_start: 0.7769 (t0) cc_final: 0.6731 (p0) REVERT: K 39 LYS cc_start: 0.7370 (ptpp) cc_final: 0.7143 (ptpp) REVERT: K 48 GLN cc_start: 0.7642 (pt0) cc_final: 0.7332 (pt0) REVERT: K 60 LYS cc_start: 0.7574 (mttt) cc_final: 0.7292 (mtmm) REVERT: K 64 GLN cc_start: 0.6581 (mt0) cc_final: 0.5935 (pp30) REVERT: K 65 GLU cc_start: 0.6886 (pp20) cc_final: 0.6469 (pp20) REVERT: K 105 LEU cc_start: 0.7054 (mt) cc_final: 0.6728 (tt) REVERT: K 133 LYS cc_start: 0.8582 (mttt) cc_final: 0.8145 (mttp) REVERT: K 164 LYS cc_start: 0.7531 (ttmt) cc_final: 0.6851 (ttmm) REVERT: K 173 LYS cc_start: 0.8073 (mmtt) cc_final: 0.7685 (mmtm) REVERT: K 183 GLU cc_start: 0.7203 (pp20) cc_final: 0.6993 (pp20) REVERT: K 202 MET cc_start: 0.6626 (ttt) cc_final: 0.6047 (ttp) REVERT: K 203 LYS cc_start: 0.6724 (mtpp) cc_final: 0.6516 (mtpp) REVERT: K 210 ASN cc_start: 0.6779 (m-40) cc_final: 0.6461 (m110) REVERT: L 5 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.7231 (tptp) REVERT: L 27 GLU cc_start: 0.6930 (mt-10) cc_final: 0.6550 (mt-10) REVERT: L 49 LEU cc_start: 0.8383 (mt) cc_final: 0.8135 (mp) REVERT: L 51 GLU cc_start: 0.7100 (tp30) cc_final: 0.6884 (tp30) REVERT: L 70 ARG cc_start: 0.6662 (mmp80) cc_final: 0.6324 (mmm-85) REVERT: L 83 LYS cc_start: 0.8046 (tppt) cc_final: 0.7382 (tppp) REVERT: L 84 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7375 (mm-30) REVERT: L 89 LYS cc_start: 0.7958 (ttpt) cc_final: 0.7666 (ttmm) REVERT: L 107 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7826 (ttp80) REVERT: L 110 GLN cc_start: 0.8170 (tp40) cc_final: 0.7648 (tp-100) REVERT: L 112 ASN cc_start: 0.8158 (p0) cc_final: 0.7595 (p0) REVERT: L 116 ASN cc_start: 0.7710 (m-40) cc_final: 0.7357 (m-40) REVERT: M 5 ARG cc_start: 0.7659 (mpp80) cc_final: 0.7196 (mmt90) REVERT: M 10 LYS cc_start: 0.7471 (tptt) cc_final: 0.6829 (mmtm) REVERT: M 15 GLU cc_start: 0.7173 (tp30) cc_final: 0.6922 (pm20) REVERT: M 17 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7207 (tm-30) REVERT: M 61 LYS cc_start: 0.7542 (mtmt) cc_final: 0.6636 (mmmt) REVERT: M 86 LYS cc_start: 0.7665 (mmmm) cc_final: 0.7241 (mmtm) REVERT: M 101 LYS cc_start: 0.7609 (mttt) cc_final: 0.7228 (mtpt) REVERT: M 107 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7240 (mm-30) REVERT: M 133 LYS cc_start: 0.8194 (ttpt) cc_final: 0.7751 (ttmm) REVERT: M 177 GLU cc_start: 0.7225 (tt0) cc_final: 0.6702 (tt0) REVERT: M 210 LYS cc_start: 0.8421 (mtpt) cc_final: 0.8082 (mmmm) REVERT: M 235 GLN cc_start: 0.6947 (mt0) cc_final: 0.6392 (mt0) REVERT: M 239 GLN cc_start: 0.5642 (mm-40) cc_final: 0.5165 (mm-40) REVERT: M 240 GLU cc_start: 0.6617 (mt-10) cc_final: 0.6364 (tp30) REVERT: M 245 GLU cc_start: 0.7464 (tt0) cc_final: 0.7105 (tt0) REVERT: M 249 MET cc_start: 0.6988 (tpp) cc_final: 0.6230 (tpp) REVERT: M 252 HIS cc_start: 0.6916 (OUTLIER) cc_final: 0.6712 (t-170) REVERT: N 24 ARG cc_start: 0.7307 (ttm-80) cc_final: 0.6880 (ttt-90) REVERT: N 50 LYS cc_start: 0.7044 (mtpp) cc_final: 0.6536 (mmmm) REVERT: N 63 ARG cc_start: 0.6927 (ptp90) cc_final: 0.6672 (ptp-170) REVERT: N 79 ARG cc_start: 0.7434 (ttt90) cc_final: 0.6760 (ttp-170) REVERT: N 88 ASP cc_start: 0.7553 (m-30) cc_final: 0.7253 (m-30) REVERT: N 102 GLU cc_start: 0.6827 (mm-30) cc_final: 0.6454 (mp0) REVERT: N 105 LYS cc_start: 0.7543 (mttt) cc_final: 0.6761 (mmtp) REVERT: N 128 ASP cc_start: 0.4901 (p0) cc_final: 0.4317 (p0) REVERT: N 131 GLU cc_start: 0.6331 (mm-30) cc_final: 0.5902 (mt-10) REVERT: N 134 ASN cc_start: 0.6997 (m-40) cc_final: 0.6704 (t0) REVERT: N 209 ASN cc_start: 0.7509 (t0) cc_final: 0.6734 (t0) REVERT: N 213 SER cc_start: 0.8160 (t) cc_final: 0.7768 (p) REVERT: N 216 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7034 (mt-10) REVERT: N 218 LYS cc_start: 0.6655 (mttt) cc_final: 0.6423 (mmtt) REVERT: N 247 LYS cc_start: 0.7138 (mtpt) cc_final: 0.6591 (mtmm) REVERT: N 315 SER cc_start: 0.6929 (m) cc_final: 0.6611 (p) REVERT: O 19 GLN cc_start: 0.6822 (mt0) cc_final: 0.6316 (mm-40) REVERT: O 41 GLN cc_start: 0.7137 (pt0) cc_final: 0.6719 (pm20) REVERT: O 56 LEU cc_start: 0.8482 (mt) cc_final: 0.8081 (mt) REVERT: O 96 GLN cc_start: 0.7636 (tp-100) cc_final: 0.7226 (mm-40) REVERT: O 100 GLU cc_start: 0.6927 (mm-30) cc_final: 0.6133 (mm-30) REVERT: O 151 MET cc_start: 0.7009 (ttp) cc_final: 0.6786 (ttm) REVERT: O 154 GLU cc_start: 0.5898 (mm-30) cc_final: 0.4557 (tp30) REVERT: O 156 ARG cc_start: 0.4520 (mmt180) cc_final: 0.3848 (mmt180) REVERT: O 176 LEU cc_start: 0.7375 (mt) cc_final: 0.7157 (tp) REVERT: O 178 GLU cc_start: 0.6217 (mm-30) cc_final: 0.5966 (mm-30) REVERT: O 186 GLN cc_start: 0.6754 (tp40) cc_final: 0.6119 (tp40) REVERT: O 187 LYS cc_start: 0.6673 (mtmt) cc_final: 0.6441 (mttt) REVERT: O 190 GLU cc_start: 0.6785 (mm-30) cc_final: 0.6074 (mm-30) REVERT: O 192 LYS cc_start: 0.6485 (tttm) cc_final: 0.5707 (tppt) REVERT: O 193 GLN cc_start: 0.6957 (tp-100) cc_final: 0.6687 (tp-100) REVERT: O 204 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7572 (ttpp) REVERT: O 206 LYS cc_start: 0.7363 (tttp) cc_final: 0.7038 (mmmm) REVERT: O 239 LYS cc_start: 0.6959 (ttmt) cc_final: 0.6666 (ttmm) REVERT: O 246 ARG cc_start: 0.5834 (ptp-110) cc_final: 0.5625 (ptp-110) REVERT: O 247 LYS cc_start: 0.6078 (ttmm) cc_final: 0.5667 (tppp) REVERT: O 251 LYS cc_start: 0.6403 (OUTLIER) cc_final: 0.6099 (tmtt) REVERT: O 495 MET cc_start: 0.7461 (ptp) cc_final: 0.6520 (pp-130) REVERT: P 10 GLU cc_start: 0.7529 (pt0) cc_final: 0.6504 (pm20) REVERT: P 26 GLU cc_start: 0.7224 (mt-10) cc_final: 0.7006 (tt0) REVERT: P 159 ASP cc_start: 0.6600 (t0) cc_final: 0.5669 (t0) REVERT: P 162 LYS cc_start: 0.7105 (mppt) cc_final: 0.6311 (mmtm) REVERT: P 168 GLU cc_start: 0.6651 (tp30) cc_final: 0.6286 (tp30) REVERT: P 172 LYS cc_start: 0.6999 (tppt) cc_final: 0.6709 (tppt) REVERT: Q 464 LEU cc_start: 0.8720 (pp) cc_final: 0.8369 (mm) REVERT: Q 805 MET cc_start: 0.3360 (ttm) cc_final: 0.2881 (ttp) REVERT: Q 958 MET cc_start: 0.4362 (ttp) cc_final: 0.3755 (tpt) REVERT: R 74 GLU cc_start: 0.7869 (mm-30) cc_final: 0.6511 (mp0) REVERT: S 50 LYS cc_start: 0.7466 (mmmt) cc_final: 0.7158 (mmmt) REVERT: S 73 GLN cc_start: 0.7174 (tp-100) cc_final: 0.6932 (tp-100) REVERT: S 77 GLU cc_start: 0.6843 (mt-10) cc_final: 0.6451 (mt-10) REVERT: S 81 MET cc_start: 0.7381 (mmm) cc_final: 0.6821 (mmm) REVERT: S 113 LYS cc_start: 0.7667 (mtpt) cc_final: 0.7070 (mttp) REVERT: S 146 LEU cc_start: 0.8270 (mt) cc_final: 0.7842 (mt) REVERT: S 179 GLN cc_start: 0.8147 (mm110) cc_final: 0.7655 (mm-40) REVERT: S 198 GLN cc_start: 0.7587 (pm20) cc_final: 0.7334 (pm20) REVERT: S 236 GLN cc_start: 0.7710 (tp40) cc_final: 0.7373 (tp40) REVERT: S 267 TYR cc_start: 0.8061 (m-80) cc_final: 0.7354 (m-80) REVERT: S 268 GLN cc_start: 0.7559 (tp-100) cc_final: 0.7170 (tp40) REVERT: S 315 ASN cc_start: 0.7860 (t0) cc_final: 0.7523 (t0) REVERT: S 339 MET cc_start: 0.6407 (tpt) cc_final: 0.6153 (tpt) REVERT: S 404 SER cc_start: 0.6631 (p) cc_final: 0.6183 (t) REVERT: T 289 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6889 (mm-30) REVERT: T 316 ARG cc_start: 0.7476 (mmt180) cc_final: 0.7181 (mmt180) REVERT: T 324 ASP cc_start: 0.7188 (t70) cc_final: 0.6358 (t0) REVERT: T 327 LYS cc_start: 0.7423 (ttmt) cc_final: 0.7166 (ttmm) REVERT: T 328 LYS cc_start: 0.7909 (mmmm) cc_final: 0.7621 (mmpt) REVERT: T 382 MET cc_start: 0.7384 (mmt) cc_final: 0.7140 (mmp) REVERT: W 37 GLU cc_start: 0.6906 (pt0) cc_final: 0.6654 (pt0) REVERT: W 65 ILE cc_start: 0.8469 (tt) cc_final: 0.8133 (tt) REVERT: W 118 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7774 (ttt180) REVERT: W 140 TYR cc_start: 0.7077 (OUTLIER) cc_final: 0.6869 (p90) REVERT: W 163 GLU cc_start: 0.7454 (mp0) cc_final: 0.6522 (mp0) REVERT: W 205 LYS cc_start: 0.7426 (mttm) cc_final: 0.7086 (mttm) REVERT: W 217 GLN cc_start: 0.8175 (tp40) cc_final: 0.7887 (tm-30) REVERT: Y 38 LYS cc_start: 0.8332 (mtpt) cc_final: 0.8042 (mmtm) REVERT: Z 19 ARG cc_start: 0.6660 (ttm-80) cc_final: 0.6296 (mtm-85) REVERT: b 11 ARG cc_start: 0.5915 (OUTLIER) cc_final: 0.5249 (mpt180) REVERT: b 17 ASP cc_start: 0.8111 (m-30) cc_final: 0.7867 (t70) REVERT: b 21 ARG cc_start: 0.7763 (pmm-80) cc_final: 0.7028 (pmm-80) REVERT: b 52 ARG cc_start: 0.7647 (ttp80) cc_final: 0.7015 (ttp80) REVERT: b 93 LEU cc_start: 0.8040 (tp) cc_final: 0.7501 (mt) REVERT: d 32 LYS cc_start: 0.8043 (ttpt) cc_final: 0.7823 (mtpm) REVERT: d 45 ARG cc_start: 0.6808 (ttm-80) cc_final: 0.6473 (mmm-85) REVERT: d 59 MET cc_start: 0.7877 (OUTLIER) cc_final: 0.6075 (mtp) REVERT: e 23 GLN cc_start: 0.7644 (pt0) cc_final: 0.7352 (pt0) REVERT: e 38 ARG cc_start: 0.7277 (ttm110) cc_final: 0.6725 (ttm170) REVERT: e 50 MET cc_start: 0.7752 (ttt) cc_final: 0.7504 (ttt) REVERT: f 39 ARG cc_start: 0.5424 (mtt180) cc_final: 0.5074 (mmt90) REVERT: f 50 ASN cc_start: 0.7871 (m-40) cc_final: 0.7252 (m110) REVERT: f 54 ASN cc_start: 0.7663 (t0) cc_final: 0.7459 (p0) REVERT: g 9 LYS cc_start: 0.8373 (tmtt) cc_final: 0.8123 (tmtt) REVERT: g 12 ASP cc_start: 0.7507 (m-30) cc_final: 0.7036 (m-30) REVERT: g 23 ARG cc_start: 0.7542 (ptt-90) cc_final: 0.7271 (ptp-170) REVERT: g 44 MET cc_start: 0.6309 (tpp) cc_final: 0.5940 (tpt) REVERT: g 70 SER cc_start: 0.7958 (OUTLIER) cc_final: 0.7655 (t) REVERT: j 26 PHE cc_start: 0.7392 (m-80) cc_final: 0.7001 (m-80) REVERT: j 32 SER cc_start: 0.7862 (OUTLIER) cc_final: 0.7549 (m) REVERT: j 38 MET cc_start: 0.7440 (ttt) cc_final: 0.7197 (ttp) REVERT: j 48 LEU cc_start: 0.7625 (OUTLIER) cc_final: 0.7259 (mp) REVERT: j 49 ARG cc_start: 0.7623 (tpp80) cc_final: 0.7279 (tpp80) REVERT: j 59 LYS cc_start: 0.7571 (mppt) cc_final: 0.7363 (mppt) REVERT: j 71 ASN cc_start: 0.7821 (t160) cc_final: 0.7256 (m-40) REVERT: j 76 TRP cc_start: 0.7154 (p90) cc_final: 0.6900 (p-90) REVERT: j 95 PHE cc_start: 0.7280 (t80) cc_final: 0.6940 (t80) REVERT: m 49 ARG cc_start: 0.7815 (tpt-90) cc_final: 0.6898 (tpt170) REVERT: n 57 THR cc_start: 0.8224 (t) cc_final: 0.7977 (p) REVERT: o 58 ARG cc_start: 0.6759 (mtm110) cc_final: 0.6390 (mtm-85) REVERT: o 153 LYS cc_start: 0.4442 (OUTLIER) cc_final: 0.4090 (ptmm) REVERT: o 185 HIS cc_start: 0.4013 (OUTLIER) cc_final: 0.3699 (m-70) REVERT: o 333 ASP cc_start: 0.7572 (t70) cc_final: 0.6759 (m-30) REVERT: o 385 TYR cc_start: 0.5301 (m-80) cc_final: 0.4749 (m-80) REVERT: o 454 CYS cc_start: 0.4360 (t) cc_final: 0.3787 (t) REVERT: p 24 GLN cc_start: 0.6064 (tt0) cc_final: 0.5776 (tp-100) REVERT: r 19 ILE cc_start: 0.9006 (OUTLIER) cc_final: 0.8794 (mp) REVERT: r 53 ASN cc_start: 0.7103 (m-40) cc_final: 0.6883 (m-40) REVERT: s 134 GLN cc_start: 0.6543 (mt0) cc_final: 0.6111 (tt0) REVERT: t 1 MET cc_start: -0.0003 (mmp) cc_final: -0.2721 (mtt) REVERT: u 48 GLU cc_start: 0.4283 (pm20) cc_final: 0.3756 (pm20) REVERT: v 30 GLN cc_start: 0.0255 (OUTLIER) cc_final: -0.0628 (pt0) REVERT: v 85 GLN cc_start: 0.7630 (tt0) cc_final: 0.7048 (tp40) REVERT: w 88 TRP cc_start: 0.8074 (t60) cc_final: 0.7507 (t60) REVERT: y 76 ASP cc_start: 0.6679 (p0) cc_final: 0.6443 (p0) REVERT: y 174 LYS cc_start: 0.6923 (mtpp) cc_final: 0.6687 (ttmt) REVERT: y 175 ARG cc_start: 0.6959 (mtt180) cc_final: 0.6676 (mtp85) REVERT: y 183 MET cc_start: 0.6316 (mtm) cc_final: 0.5915 (mtp) outliers start: 306 outliers final: 133 residues processed: 2321 average time/residue: 1.7140 time to fit residues: 5586.6548 Evaluate side-chains 2207 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 2040 time to evaluate : 8.329 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 287 GLU Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 747 LYS Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 934 ARG Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1143 GLU Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1825 ILE Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1972 ASP Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2033 THR Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1721 LEU Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 468 LEU Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 678 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain C residue 915 GLU Chi-restraints excluded: chain D residue 138 LEU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 10 ASP Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 157 ILE Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain K residue 143 VAL Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 252 HIS Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain O residue 182 ILE Chi-restraints excluded: chain O residue 204 LYS Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain O residue 251 LYS Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 63 LEU Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain T residue 297 ILE Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 450 TRP Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 732 CYS Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 140 TYR Chi-restraints excluded: chain W residue 148 VAL Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain W residue 227 ILE Chi-restraints excluded: chain W residue 232 LYS Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 104 SER Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain c residue 219 MET Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 59 MET Chi-restraints excluded: chain e residue 14 ILE Chi-restraints excluded: chain f residue 68 LEU Chi-restraints excluded: chain g residue 7 LEU Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 41 ASP Chi-restraints excluded: chain g residue 46 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 84 LEU Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain s residue 140 TRP Chi-restraints excluded: chain v residue 30 GLN Chi-restraints excluded: chain v residue 77 ILE Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1136 optimal weight: 20.0000 chunk 864 optimal weight: 0.7980 chunk 596 optimal weight: 1.9990 chunk 127 optimal weight: 4.9990 chunk 548 optimal weight: 10.0000 chunk 772 optimal weight: 5.9990 chunk 1154 optimal weight: 0.2980 chunk 1221 optimal weight: 4.9990 chunk 602 optimal weight: 5.9990 chunk 1093 optimal weight: 0.6980 chunk 329 optimal weight: 7.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1548 GLN A1863 HIS ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 768 HIS B1056 GLN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 GLN ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN C 514 GLN C 721 GLN C 770 ASN D 175 GLN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 128 GLN L 139 GLN M 189 GLN ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 19 HIS S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 273 ASN ** T 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 379 GLN T 527 ASN T 597 ASN Y 28 ASN ** g 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 52 HIS j 71 ASN ** m 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 22 GLN r 53 ASN y 115 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6332 moved from start: 0.2896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 112280 Z= 0.277 Angle : 0.615 13.681 154436 Z= 0.319 Chirality : 0.044 0.491 17997 Planarity : 0.004 0.061 17650 Dihedral : 15.908 174.823 21595 Min Nonbonded Distance : 1.850 Molprobity Statistics. All-atom Clashscore : 7.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.40 % Favored : 97.60 % Rotamer: Outliers : 3.73 % Allowed : 15.41 % Favored : 80.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.86 (0.08), residues: 11940 helix: 1.24 (0.07), residues: 5517 sheet: -0.11 (0.12), residues: 1755 loop : 0.20 (0.09), residues: 4668 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP t 88 HIS 0.008 0.001 HIS N 244 PHE 0.030 0.002 PHE j 26 TYR 0.025 0.002 TYR a 183 ARG 0.011 0.000 ARG H 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2493 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 2101 time to evaluate : 8.535 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: A 152 LYS cc_start: 0.7794 (tttp) cc_final: 0.7445 (ttmt) REVERT: A 154 TYR cc_start: 0.8291 (m-80) cc_final: 0.7790 (m-80) REVERT: A 187 LYS cc_start: 0.8447 (tttm) cc_final: 0.8036 (tttt) REVERT: A 226 ARG cc_start: 0.7125 (mtp-110) cc_final: 0.6695 (mtm180) REVERT: A 230 ASP cc_start: 0.6262 (m-30) cc_final: 0.6044 (m-30) REVERT: A 231 ARG cc_start: 0.7352 (OUTLIER) cc_final: 0.6380 (ttm170) REVERT: A 232 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7854 (p) REVERT: A 253 GLN cc_start: 0.7924 (mt0) cc_final: 0.7628 (mt0) REVERT: A 274 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7648 (pp20) REVERT: A 277 LYS cc_start: 0.8033 (tttm) cc_final: 0.7515 (tttp) REVERT: A 291 LYS cc_start: 0.8332 (pttt) cc_final: 0.7962 (mtmt) REVERT: A 292 LYS cc_start: 0.8366 (mmtt) cc_final: 0.7885 (mmmm) REVERT: A 304 ASP cc_start: 0.6835 (p0) cc_final: 0.6251 (p0) REVERT: A 307 GLU cc_start: 0.7367 (mt-10) cc_final: 0.6721 (mt-10) REVERT: A 321 GLU cc_start: 0.7400 (pm20) cc_final: 0.7133 (pm20) REVERT: A 325 LYS cc_start: 0.8613 (mtpp) cc_final: 0.8373 (mtpp) REVERT: A 427 SER cc_start: 0.8840 (m) cc_final: 0.8509 (p) REVERT: A 465 GLU cc_start: 0.7116 (tp30) cc_final: 0.6600 (mm-30) REVERT: A 466 GLU cc_start: 0.7464 (tp30) cc_final: 0.6885 (tp30) REVERT: A 475 ASP cc_start: 0.7694 (m-30) cc_final: 0.7424 (m-30) REVERT: A 477 MET cc_start: 0.8528 (mtt) cc_final: 0.8280 (mtp) REVERT: A 492 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8384 (mtpp) REVERT: A 524 LYS cc_start: 0.7522 (mmtm) cc_final: 0.6843 (mmtm) REVERT: A 546 LYS cc_start: 0.7981 (mmtp) cc_final: 0.7449 (mttt) REVERT: A 678 ARG cc_start: 0.7158 (ttm-80) cc_final: 0.6666 (ttt90) REVERT: A 690 LYS cc_start: 0.8078 (mmtt) cc_final: 0.7671 (mmtp) REVERT: A 693 LYS cc_start: 0.8216 (tttp) cc_final: 0.7559 (ttmt) REVERT: A 743 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.7500 (mmpt) REVERT: A 757 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7297 (mm-30) REVERT: A 809 LYS cc_start: 0.7154 (tttt) cc_final: 0.6925 (ttmt) REVERT: A 842 LYS cc_start: 0.7686 (tttm) cc_final: 0.7485 (tptm) REVERT: A 865 ARG cc_start: 0.6593 (mtp-110) cc_final: 0.5585 (mtm110) REVERT: A 869 LYS cc_start: 0.7479 (tmmt) cc_final: 0.7180 (tmmt) REVERT: A 873 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6665 (mt-10) REVERT: A 877 GLU cc_start: 0.6938 (mp0) cc_final: 0.6603 (mp0) REVERT: A 886 MET cc_start: 0.7668 (tpt) cc_final: 0.6995 (tpp) REVERT: A 888 GLU cc_start: 0.6653 (tt0) cc_final: 0.5967 (tp30) REVERT: A 910 LYS cc_start: 0.6830 (mttt) cc_final: 0.6497 (mtmp) REVERT: A 920 LYS cc_start: 0.6887 (ttpp) cc_final: 0.6656 (ttpp) REVERT: A 934 ARG cc_start: 0.5883 (mtt180) cc_final: 0.5496 (mtp180) REVERT: A 937 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7694 (mm) REVERT: A 941 GLU cc_start: 0.6762 (pt0) cc_final: 0.6512 (pt0) REVERT: A 942 GLU cc_start: 0.6922 (tt0) cc_final: 0.6599 (tt0) REVERT: A 961 GLN cc_start: 0.7819 (tt0) cc_final: 0.7607 (tt0) REVERT: A 965 LYS cc_start: 0.8313 (mttp) cc_final: 0.7838 (mmpt) REVERT: A 1027 LYS cc_start: 0.7673 (mtpt) cc_final: 0.7406 (mttt) REVERT: A 1057 MET cc_start: 0.7905 (ttp) cc_final: 0.7009 (tmm) REVERT: A 1068 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.6344 (mmt90) REVERT: A 1071 ARG cc_start: 0.8221 (mtp85) cc_final: 0.7715 (mtp85) REVERT: A 1080 ASP cc_start: 0.7338 (m-30) cc_final: 0.7090 (m-30) REVERT: A 1087 ASN cc_start: 0.8574 (t0) cc_final: 0.8319 (t0) REVERT: A 1108 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7163 (mptt) REVERT: A 1122 ASP cc_start: 0.7828 (m-30) cc_final: 0.7344 (m-30) REVERT: A 1129 GLU cc_start: 0.6893 (mp0) cc_final: 0.6542 (mp0) REVERT: A 1143 GLU cc_start: 0.7099 (pm20) cc_final: 0.6818 (pm20) REVERT: A 1146 GLN cc_start: 0.8012 (mm110) cc_final: 0.7607 (mm110) REVERT: A 1153 GLU cc_start: 0.7525 (tt0) cc_final: 0.7031 (tt0) REVERT: A 1176 GLU cc_start: 0.6496 (pm20) cc_final: 0.6034 (pm20) REVERT: A 1182 LEU cc_start: 0.8492 (tp) cc_final: 0.8272 (tp) REVERT: A 1185 GLU cc_start: 0.6831 (OUTLIER) cc_final: 0.6366 (tt0) REVERT: A 1209 LYS cc_start: 0.7617 (tttm) cc_final: 0.7174 (mtpm) REVERT: A 1213 MET cc_start: 0.8641 (OUTLIER) cc_final: 0.7799 (ttt) REVERT: A 1214 ARG cc_start: 0.7521 (mtt180) cc_final: 0.7090 (mtt-85) REVERT: A 1231 GLN cc_start: 0.7914 (tt0) cc_final: 0.7613 (tt0) REVERT: A 1253 LYS cc_start: 0.7804 (pttt) cc_final: 0.7386 (ptpt) REVERT: A 1262 MET cc_start: 0.8429 (ttm) cc_final: 0.8131 (ttm) REVERT: A 1279 VAL cc_start: 0.7966 (OUTLIER) cc_final: 0.7746 (m) REVERT: A 1290 ASP cc_start: 0.7739 (t0) cc_final: 0.7357 (t0) REVERT: A 1306 GLU cc_start: 0.6296 (tp30) cc_final: 0.6082 (tt0) REVERT: A 1307 GLU cc_start: 0.7357 (OUTLIER) cc_final: 0.6908 (pp20) REVERT: A 1311 LYS cc_start: 0.7376 (mttt) cc_final: 0.7139 (mtpp) REVERT: A 1321 MET cc_start: 0.7462 (ttm) cc_final: 0.7139 (mtp) REVERT: A 1330 LYS cc_start: 0.7427 (mttt) cc_final: 0.6699 (mttm) REVERT: A 1366 ARG cc_start: 0.7552 (mtm-85) cc_final: 0.7207 (mtm-85) REVERT: A 1499 ARG cc_start: 0.6566 (tmt-80) cc_final: 0.5435 (tpm170) REVERT: A 1515 LYS cc_start: 0.7837 (mttt) cc_final: 0.7503 (mttm) REVERT: A 1533 ASP cc_start: 0.8065 (m-30) cc_final: 0.7610 (m-30) REVERT: A 1535 LYS cc_start: 0.7201 (ttpt) cc_final: 0.6883 (mmmt) REVERT: A 1563 LYS cc_start: 0.7548 (mttt) cc_final: 0.7346 (mttm) REVERT: A 1581 PHE cc_start: 0.7679 (t80) cc_final: 0.7177 (t80) REVERT: A 1585 MET cc_start: 0.7527 (mmp) cc_final: 0.7118 (tpp) REVERT: A 1600 GLN cc_start: 0.7040 (mm-40) cc_final: 0.6604 (mm-40) REVERT: A 1662 VAL cc_start: 0.8111 (t) cc_final: 0.7820 (t) REVERT: A 1668 ILE cc_start: 0.8198 (tt) cc_final: 0.7844 (tt) REVERT: A 1683 LYS cc_start: 0.7758 (ttpp) cc_final: 0.7282 (ttmm) REVERT: A 1689 ARG cc_start: 0.7575 (mtm180) cc_final: 0.7084 (mtp85) REVERT: A 1700 ASP cc_start: 0.7746 (m-30) cc_final: 0.7292 (m-30) REVERT: A 1757 LEU cc_start: 0.8246 (mp) cc_final: 0.7978 (mp) REVERT: A 1774 MET cc_start: 0.7891 (ttm) cc_final: 0.7470 (ttm) REVERT: A 1784 TYR cc_start: 0.8265 (p90) cc_final: 0.7986 (p90) REVERT: A 1806 MET cc_start: 0.8072 (mmm) cc_final: 0.7465 (mmm) REVERT: A 1807 LYS cc_start: 0.7990 (tppt) cc_final: 0.7651 (tppt) REVERT: A 1821 LYS cc_start: 0.6843 (mttm) cc_final: 0.6496 (tmtt) REVERT: A 1824 GLN cc_start: 0.7390 (mt0) cc_final: 0.7019 (mt0) REVERT: A 1827 GLN cc_start: 0.7257 (tt0) cc_final: 0.6810 (pt0) REVERT: A 2007 ARG cc_start: 0.5769 (ttm170) cc_final: 0.5428 (ttm170) REVERT: B 757 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8771 (pp) REVERT: B 1139 MET cc_start: 0.2337 (tmt) cc_final: 0.1901 (tmt) REVERT: B 1216 MET cc_start: 0.7443 (tpp) cc_final: 0.6767 (tpp) REVERT: B 1242 MET cc_start: 0.8399 (mmm) cc_final: 0.8075 (tpt) REVERT: B 1527 MET cc_start: 0.3681 (mtt) cc_final: 0.3481 (mpt) REVERT: B 1609 MET cc_start: 0.7515 (mpp) cc_final: 0.7220 (mpp) REVERT: B 1706 MET cc_start: 0.8594 (mpt) cc_final: 0.8323 (mmp) REVERT: B 1930 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8750 (tm) REVERT: B 2002 ASN cc_start: 0.8800 (m-40) cc_final: 0.8373 (t0) REVERT: B 2003 LYS cc_start: 0.9505 (tttt) cc_final: 0.9189 (tmmt) REVERT: B 2016 VAL cc_start: 0.5166 (OUTLIER) cc_final: 0.4936 (t) REVERT: B 2163 LYS cc_start: 0.7175 (mptt) cc_final: 0.6828 (mmpt) REVERT: C 82 ASN cc_start: 0.8132 (m-40) cc_final: 0.7701 (m-40) REVERT: C 84 GLN cc_start: 0.7980 (mt0) cc_final: 0.7616 (mt0) REVERT: C 97 ARG cc_start: 0.6791 (mtt180) cc_final: 0.5771 (mtt180) REVERT: C 99 LYS cc_start: 0.7500 (mttt) cc_final: 0.7053 (mtmm) REVERT: C 115 LYS cc_start: 0.8085 (mmtt) cc_final: 0.7816 (mmtm) REVERT: C 119 ASN cc_start: 0.8334 (t0) cc_final: 0.8016 (t0) REVERT: C 159 LYS cc_start: 0.8298 (mttt) cc_final: 0.7831 (mttp) REVERT: C 160 ARG cc_start: 0.7954 (ttt90) cc_final: 0.7672 (ttt180) REVERT: C 166 LYS cc_start: 0.7652 (mmtt) cc_final: 0.7129 (ttmt) REVERT: C 182 LYS cc_start: 0.7380 (tptp) cc_final: 0.6799 (mmmm) REVERT: C 233 ASP cc_start: 0.7685 (m-30) cc_final: 0.7328 (m-30) REVERT: C 243 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7413 (mp0) REVERT: C 254 LYS cc_start: 0.7837 (mttt) cc_final: 0.7108 (mmtp) REVERT: C 256 SER cc_start: 0.9143 (m) cc_final: 0.8886 (m) REVERT: C 258 LYS cc_start: 0.8366 (tttt) cc_final: 0.7980 (ttmm) REVERT: C 308 ASP cc_start: 0.8103 (m-30) cc_final: 0.7310 (m-30) REVERT: C 310 ASN cc_start: 0.7534 (m-40) cc_final: 0.7138 (m-40) REVERT: C 343 ASP cc_start: 0.7701 (m-30) cc_final: 0.7412 (m-30) REVERT: C 347 ARG cc_start: 0.8215 (mtt90) cc_final: 0.7934 (mtt90) REVERT: C 351 SER cc_start: 0.8486 (m) cc_final: 0.7899 (t) REVERT: C 356 LYS cc_start: 0.8647 (mtmt) cc_final: 0.8269 (mtpp) REVERT: C 362 LYS cc_start: 0.8037 (mttt) cc_final: 0.7567 (tppp) REVERT: C 398 ASN cc_start: 0.7631 (m-40) cc_final: 0.6919 (m-40) REVERT: C 411 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7195 (mm-30) REVERT: C 437 ASP cc_start: 0.8047 (t0) cc_final: 0.7663 (t0) REVERT: C 441 ARG cc_start: 0.7336 (mmm160) cc_final: 0.6880 (mmm160) REVERT: C 494 LYS cc_start: 0.8575 (mmtp) cc_final: 0.7968 (mtmm) REVERT: C 512 LYS cc_start: 0.8007 (OUTLIER) cc_final: 0.7741 (tttp) REVERT: C 533 GLU cc_start: 0.6578 (OUTLIER) cc_final: 0.4217 (tt0) REVERT: C 558 LYS cc_start: 0.8333 (tttt) cc_final: 0.8090 (tttm) REVERT: C 586 MET cc_start: 0.7448 (tpp) cc_final: 0.6996 (tpp) REVERT: C 596 ASP cc_start: 0.8469 (t0) cc_final: 0.8206 (t0) REVERT: C 600 GLU cc_start: 0.7711 (tt0) cc_final: 0.7498 (tp30) REVERT: C 613 ARG cc_start: 0.7614 (ttp-170) cc_final: 0.7211 (tmm-80) REVERT: C 624 LYS cc_start: 0.7347 (mttt) cc_final: 0.7060 (mtmm) REVERT: C 638 GLU cc_start: 0.7786 (mp0) cc_final: 0.7483 (mp0) REVERT: C 665 LYS cc_start: 0.7960 (mtpp) cc_final: 0.7617 (mttp) REVERT: C 669 LYS cc_start: 0.8221 (mtmt) cc_final: 0.7981 (mtmm) REVERT: C 713 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7138 (tm-30) REVERT: C 722 ASP cc_start: 0.7364 (m-30) cc_final: 0.7138 (t0) REVERT: C 725 ARG cc_start: 0.7213 (OUTLIER) cc_final: 0.6670 (mtm-85) REVERT: C 766 TRP cc_start: 0.7827 (m-10) cc_final: 0.7093 (m-10) REVERT: C 770 ASN cc_start: 0.8628 (m-40) cc_final: 0.8372 (m110) REVERT: C 792 LYS cc_start: 0.6852 (tttt) cc_final: 0.6403 (tppt) REVERT: C 804 LYS cc_start: 0.7618 (ttmm) cc_final: 0.7313 (ttmm) REVERT: C 811 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7138 (mm-30) REVERT: C 842 MET cc_start: 0.8551 (tpt) cc_final: 0.8077 (tpt) REVERT: C 881 LYS cc_start: 0.8399 (mtpp) cc_final: 0.7954 (mmmm) REVERT: C 887 ARG cc_start: 0.7203 (OUTLIER) cc_final: 0.6394 (ptp-170) REVERT: C 890 LYS cc_start: 0.8012 (tttt) cc_final: 0.7591 (tppp) REVERT: C 910 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7369 (mm-30) REVERT: C 917 ASP cc_start: 0.8002 (m-30) cc_final: 0.7562 (m-30) REVERT: C 953 LYS cc_start: 0.8355 (mmtt) cc_final: 0.8052 (mmmm) REVERT: C 955 LYS cc_start: 0.8214 (mmmm) cc_final: 0.7886 (mtpp) REVERT: C 973 ARG cc_start: 0.7645 (ttp80) cc_final: 0.7099 (ttm-80) REVERT: D 21 GLU cc_start: 0.7034 (mt-10) cc_final: 0.6749 (mm-30) REVERT: D 36 LYS cc_start: 0.7262 (pttt) cc_final: 0.6758 (ptmt) REVERT: D 38 HIS cc_start: 0.7557 (p90) cc_final: 0.7342 (p-80) REVERT: D 45 THR cc_start: 0.7901 (m) cc_final: 0.7050 (p) REVERT: D 67 LYS cc_start: 0.6637 (mmtp) cc_final: 0.6257 (mptt) REVERT: D 69 GLU cc_start: 0.6268 (mt-10) cc_final: 0.5643 (mt-10) REVERT: D 70 LEU cc_start: 0.7424 (tp) cc_final: 0.7046 (tp) REVERT: D 143 ARG cc_start: 0.6552 (mtm-85) cc_final: 0.6131 (mmm-85) REVERT: D 163 MET cc_start: 0.8145 (mmt) cc_final: 0.7787 (mmt) REVERT: D 185 ASN cc_start: 0.6276 (m-40) cc_final: 0.5966 (m110) REVERT: D 192 GLU cc_start: 0.5650 (mm-30) cc_final: 0.5349 (mm-30) REVERT: D 193 MET cc_start: 0.6602 (ttp) cc_final: 0.5874 (mtp) REVERT: D 199 MET cc_start: 0.5293 (tmm) cc_final: 0.5004 (tmm) REVERT: F 23 VAL cc_start: 0.6666 (t) cc_final: 0.6317 (m) REVERT: F 35 GLN cc_start: 0.6653 (OUTLIER) cc_final: 0.6352 (mt0) REVERT: G 17 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6815 (mt-10) REVERT: G 21 GLU cc_start: 0.7259 (pt0) cc_final: 0.6860 (pt0) REVERT: G 22 SER cc_start: 0.8544 (t) cc_final: 0.8201 (p) REVERT: G 33 GLN cc_start: 0.7530 (mt0) cc_final: 0.6936 (mt0) REVERT: G 43 SER cc_start: 0.7110 (t) cc_final: 0.6028 (p) REVERT: G 46 GLU cc_start: 0.7111 (pt0) cc_final: 0.6611 (pt0) REVERT: G 56 LYS cc_start: 0.6743 (ptmt) cc_final: 0.6540 (tttp) REVERT: G 73 MET cc_start: 0.6096 (pmm) cc_final: 0.5867 (pmm) REVERT: G 227 LYS cc_start: 0.7420 (tppt) cc_final: 0.6551 (tppp) REVERT: H 22 ARG cc_start: 0.7253 (ttt180) cc_final: 0.6619 (tmm-80) REVERT: H 34 MET cc_start: 0.4670 (mmp) cc_final: 0.4470 (mmp) REVERT: H 42 ARG cc_start: 0.8151 (mtm180) cc_final: 0.7221 (ttp80) REVERT: H 94 LEU cc_start: 0.9096 (tp) cc_final: 0.8846 (tp) REVERT: H 96 LYS cc_start: 0.7423 (mttt) cc_final: 0.7066 (mtpm) REVERT: H 101 MET cc_start: 0.7569 (mmm) cc_final: 0.7156 (ttt) REVERT: H 105 GLN cc_start: 0.7807 (mm110) cc_final: 0.7286 (mm-40) REVERT: H 110 ASP cc_start: 0.7597 (t0) cc_final: 0.6906 (m-30) REVERT: H 133 ILE cc_start: 0.9144 (mm) cc_final: 0.8594 (pt) REVERT: H 149 ARG cc_start: 0.7698 (ttp-170) cc_final: 0.6850 (ttm110) REVERT: H 156 LYS cc_start: 0.8402 (tttt) cc_final: 0.7855 (ttmm) REVERT: H 158 CYS cc_start: 0.8729 (p) cc_final: 0.8520 (p) REVERT: H 161 LYS cc_start: 0.8658 (OUTLIER) cc_final: 0.8264 (tptm) REVERT: H 167 LYS cc_start: 0.7732 (ttmt) cc_final: 0.7478 (tttt) REVERT: H 168 LYS cc_start: 0.8565 (tptm) cc_final: 0.8341 (mmmt) REVERT: H 184 GLN cc_start: 0.8558 (mm110) cc_final: 0.8273 (mm-40) REVERT: H 225 HIS cc_start: 0.6634 (m-70) cc_final: 0.6274 (m-70) REVERT: H 245 CYS cc_start: 0.6207 (p) cc_final: 0.5858 (p) REVERT: H 251 LEU cc_start: 0.8450 (tp) cc_final: 0.8081 (pp) REVERT: H 263 LEU cc_start: 0.5431 (OUTLIER) cc_final: 0.4347 (tt) REVERT: H 294 LYS cc_start: 0.7679 (ttpt) cc_final: 0.7413 (tttt) REVERT: H 314 LYS cc_start: 0.7659 (tptp) cc_final: 0.7286 (tppt) REVERT: H 316 LYS cc_start: 0.7759 (mtpt) cc_final: 0.7253 (mtpt) REVERT: H 331 LYS cc_start: 0.7311 (mttt) cc_final: 0.6464 (mptt) REVERT: H 355 ARG cc_start: 0.7022 (ptt90) cc_final: 0.6259 (ttp80) REVERT: H 358 GLN cc_start: 0.7116 (tt0) cc_final: 0.6659 (tt0) REVERT: H 366 GLU cc_start: 0.6572 (mt-10) cc_final: 0.5986 (mt-10) REVERT: H 403 LYS cc_start: 0.7149 (mttt) cc_final: 0.6560 (mmtt) REVERT: H 406 LYS cc_start: 0.6915 (mttt) cc_final: 0.6225 (mptt) REVERT: H 415 GLN cc_start: 0.6496 (mt0) cc_final: 0.6017 (mt0) REVERT: H 425 GLN cc_start: 0.6323 (tt0) cc_final: 0.5813 (tt0) REVERT: H 435 GLU cc_start: 0.6853 (tp30) cc_final: 0.6381 (tp30) REVERT: H 448 MET cc_start: 0.7698 (ptt) cc_final: 0.7235 (ptp) REVERT: J 97 PHE cc_start: 0.7306 (t80) cc_final: 0.6869 (t80) REVERT: J 117 LYS cc_start: 0.6997 (mmtp) cc_final: 0.6465 (tppp) REVERT: J 130 LYS cc_start: 0.7652 (pttt) cc_final: 0.7269 (ptpp) REVERT: J 139 LEU cc_start: 0.8090 (mt) cc_final: 0.7753 (mm) REVERT: J 153 GLU cc_start: 0.7548 (mm-30) cc_final: 0.7042 (mm-30) REVERT: J 175 LYS cc_start: 0.8289 (mtpt) cc_final: 0.7808 (mtpp) REVERT: J 231 SER cc_start: 0.8842 (t) cc_final: 0.8585 (t) REVERT: J 244 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7464 (mtm-85) REVERT: J 280 GLN cc_start: 0.8168 (mt0) cc_final: 0.7425 (mt0) REVERT: J 299 LYS cc_start: 0.7175 (mmmt) cc_final: 0.6696 (mmtt) REVERT: J 301 MET cc_start: 0.6952 (mmm) cc_final: 0.6739 (mmm) REVERT: J 302 LYS cc_start: 0.7472 (tptt) cc_final: 0.7089 (tptt) REVERT: J 333 SER cc_start: 0.8715 (p) cc_final: 0.8506 (m) REVERT: J 379 LYS cc_start: 0.8072 (mttp) cc_final: 0.7735 (mtpm) REVERT: J 396 LEU cc_start: 0.7631 (mt) cc_final: 0.6729 (mt) REVERT: J 399 GLU cc_start: 0.7089 (mt-10) cc_final: 0.6585 (mt-10) REVERT: J 418 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7117 (mt-10) REVERT: J 427 LYS cc_start: 0.7516 (pttt) cc_final: 0.6750 (ptmm) REVERT: J 443 ASN cc_start: 0.7825 (t0) cc_final: 0.6854 (p0) REVERT: K 39 LYS cc_start: 0.7422 (ptpp) cc_final: 0.7168 (ptpp) REVERT: K 48 GLN cc_start: 0.7952 (pt0) cc_final: 0.7696 (pt0) REVERT: K 60 LYS cc_start: 0.7558 (mttt) cc_final: 0.7306 (mppt) REVERT: K 64 GLN cc_start: 0.6599 (mt0) cc_final: 0.5961 (pp30) REVERT: K 65 GLU cc_start: 0.6953 (pp20) cc_final: 0.6534 (pp20) REVERT: K 105 LEU cc_start: 0.7038 (mt) cc_final: 0.6709 (tt) REVERT: K 125 ARG cc_start: 0.6877 (ttp-110) cc_final: 0.6667 (ttp-170) REVERT: K 162 GLU cc_start: 0.6611 (mp0) cc_final: 0.6105 (mp0) REVERT: K 164 LYS cc_start: 0.7413 (ttmt) cc_final: 0.6716 (ttmm) REVERT: K 173 LYS cc_start: 0.8106 (mmtt) cc_final: 0.7706 (mmtm) REVERT: K 202 MET cc_start: 0.6641 (ttt) cc_final: 0.5744 (tmt) REVERT: K 203 LYS cc_start: 0.6676 (mtpp) cc_final: 0.6295 (mtpp) REVERT: K 210 ASN cc_start: 0.6847 (m-40) cc_final: 0.6501 (m110) REVERT: L 5 LYS cc_start: 0.8061 (OUTLIER) cc_final: 0.7330 (tptp) REVERT: L 10 LYS cc_start: 0.8220 (mtmm) cc_final: 0.8006 (mtpp) REVERT: L 27 GLU cc_start: 0.6907 (mt-10) cc_final: 0.6552 (mt-10) REVERT: L 51 GLU cc_start: 0.7164 (tp30) cc_final: 0.6941 (tp30) REVERT: L 58 GLN cc_start: 0.7562 (mt0) cc_final: 0.7201 (mt0) REVERT: L 70 ARG cc_start: 0.6650 (mmp80) cc_final: 0.6314 (mmm-85) REVERT: L 83 LYS cc_start: 0.8074 (tppt) cc_final: 0.7338 (tppp) REVERT: L 84 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7492 (mm-30) REVERT: L 107 ARG cc_start: 0.8211 (OUTLIER) cc_final: 0.6881 (ttm170) REVERT: L 110 GLN cc_start: 0.8163 (tp40) cc_final: 0.7588 (tp-100) REVERT: L 112 ASN cc_start: 0.8209 (p0) cc_final: 0.7596 (p0) REVERT: L 116 ASN cc_start: 0.7782 (m-40) cc_final: 0.7438 (m-40) REVERT: M 5 ARG cc_start: 0.7581 (mpp80) cc_final: 0.7065 (mmt90) REVERT: M 10 LYS cc_start: 0.7414 (tptt) cc_final: 0.6891 (tppp) REVERT: M 15 GLU cc_start: 0.7114 (tp30) cc_final: 0.6872 (pm20) REVERT: M 17 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7077 (tm-30) REVERT: M 61 LYS cc_start: 0.7704 (mtmt) cc_final: 0.6764 (mmmt) REVERT: M 86 LYS cc_start: 0.7768 (mmmm) cc_final: 0.7255 (mmtm) REVERT: M 101 LYS cc_start: 0.7666 (mttt) cc_final: 0.7316 (mttp) REVERT: M 107 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7275 (mm-30) REVERT: M 133 LYS cc_start: 0.8166 (ttpt) cc_final: 0.7677 (ttmm) REVERT: M 174 ARG cc_start: 0.7420 (OUTLIER) cc_final: 0.6900 (ttt90) REVERT: M 177 GLU cc_start: 0.7182 (tt0) cc_final: 0.6684 (tt0) REVERT: M 210 LYS cc_start: 0.8422 (mtpt) cc_final: 0.8093 (mmmm) REVERT: M 235 GLN cc_start: 0.6913 (mt0) cc_final: 0.6484 (mt0) REVERT: M 239 GLN cc_start: 0.5631 (mm-40) cc_final: 0.5229 (mm-40) REVERT: M 240 GLU cc_start: 0.6662 (mt-10) cc_final: 0.6244 (mm-30) REVERT: M 245 GLU cc_start: 0.7532 (tt0) cc_final: 0.7001 (tt0) REVERT: M 249 MET cc_start: 0.6999 (tpp) cc_final: 0.6314 (tpp) REVERT: M 252 HIS cc_start: 0.6966 (OUTLIER) cc_final: 0.6764 (t-170) REVERT: N 20 GLU cc_start: 0.7291 (mm-30) cc_final: 0.7030 (mm-30) REVERT: N 24 ARG cc_start: 0.7202 (ttm-80) cc_final: 0.6960 (ttt-90) REVERT: N 50 LYS cc_start: 0.7122 (mtpp) cc_final: 0.6670 (mmmm) REVERT: N 63 ARG cc_start: 0.6954 (ptp90) cc_final: 0.6517 (ptp-170) REVERT: N 79 ARG cc_start: 0.7433 (ttt90) cc_final: 0.6680 (ttp-170) REVERT: N 92 SER cc_start: 0.7738 (m) cc_final: 0.7388 (p) REVERT: N 102 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6477 (mp0) REVERT: N 105 LYS cc_start: 0.7661 (mttt) cc_final: 0.6843 (mmtp) REVERT: N 128 ASP cc_start: 0.4980 (p0) cc_final: 0.4365 (p0) REVERT: N 131 GLU cc_start: 0.6671 (mm-30) cc_final: 0.6266 (mt-10) REVERT: N 134 ASN cc_start: 0.6873 (m-40) cc_final: 0.6559 (t0) REVERT: N 138 LYS cc_start: 0.6704 (mtmt) cc_final: 0.6353 (ptmt) REVERT: N 209 ASN cc_start: 0.7519 (t0) cc_final: 0.6780 (t0) REVERT: N 213 SER cc_start: 0.8170 (t) cc_final: 0.7824 (p) REVERT: N 218 LYS cc_start: 0.6606 (mttt) cc_final: 0.6371 (mmtt) REVERT: N 247 LYS cc_start: 0.7097 (mtpt) cc_final: 0.6583 (mtmm) REVERT: N 315 SER cc_start: 0.6904 (m) cc_final: 0.6573 (p) REVERT: O 19 GLN cc_start: 0.6884 (mt0) cc_final: 0.6368 (mm-40) REVERT: O 41 GLN cc_start: 0.7212 (pt0) cc_final: 0.6607 (pm20) REVERT: O 56 LEU cc_start: 0.8517 (mt) cc_final: 0.8018 (mt) REVERT: O 100 GLU cc_start: 0.6945 (mm-30) cc_final: 0.6545 (mm-30) REVERT: O 154 GLU cc_start: 0.6010 (mm-30) cc_final: 0.4568 (tp30) REVERT: O 156 ARG cc_start: 0.4415 (mmt180) cc_final: 0.3661 (mmt180) REVERT: O 176 LEU cc_start: 0.7474 (mt) cc_final: 0.7213 (tp) REVERT: O 186 GLN cc_start: 0.6868 (tp40) cc_final: 0.6155 (tp40) REVERT: O 187 LYS cc_start: 0.6694 (mtmt) cc_final: 0.6413 (mttt) REVERT: O 190 GLU cc_start: 0.6754 (mm-30) cc_final: 0.6126 (mm-30) REVERT: O 193 GLN cc_start: 0.7085 (tp-100) cc_final: 0.6822 (tp-100) REVERT: O 204 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7637 (ttmm) REVERT: O 206 LYS cc_start: 0.7372 (tttp) cc_final: 0.7011 (mmmm) REVERT: O 215 GLU cc_start: 0.6307 (mt-10) cc_final: 0.5766 (mt-10) REVERT: O 239 LYS cc_start: 0.6952 (ttmt) cc_final: 0.6648 (ttmm) REVERT: O 247 LYS cc_start: 0.5956 (ttmm) cc_final: 0.5608 (tppp) REVERT: O 251 LYS cc_start: 0.6420 (OUTLIER) cc_final: 0.6179 (tmtt) REVERT: O 495 MET cc_start: 0.7450 (ptp) cc_final: 0.6529 (pp-130) REVERT: P 159 ASP cc_start: 0.6633 (t0) cc_final: 0.5670 (t0) REVERT: P 162 LYS cc_start: 0.7037 (mppt) cc_final: 0.6092 (mmtm) REVERT: P 168 GLU cc_start: 0.6746 (tp30) cc_final: 0.6370 (tp30) REVERT: P 172 LYS cc_start: 0.6990 (tppt) cc_final: 0.6326 (tppt) REVERT: Q 811 MET cc_start: 0.5765 (mtt) cc_final: 0.5527 (ptt) REVERT: Q 958 MET cc_start: 0.4800 (ttp) cc_final: 0.3953 (tpt) REVERT: R 74 GLU cc_start: 0.7922 (mm-30) cc_final: 0.6549 (mp0) REVERT: S 50 LYS cc_start: 0.7495 (mmmt) cc_final: 0.7228 (mmmt) REVERT: S 73 GLN cc_start: 0.7201 (tp-100) cc_final: 0.6875 (tp-100) REVERT: S 77 GLU cc_start: 0.6838 (mt-10) cc_final: 0.6433 (mt-10) REVERT: S 81 MET cc_start: 0.7286 (mmm) cc_final: 0.6783 (mmm) REVERT: S 113 LYS cc_start: 0.7686 (mtpt) cc_final: 0.7158 (mttp) REVERT: S 146 LEU cc_start: 0.8118 (mt) cc_final: 0.7845 (mt) REVERT: S 148 ASN cc_start: 0.7513 (m110) cc_final: 0.7257 (m110) REVERT: S 180 LYS cc_start: 0.8343 (mtmm) cc_final: 0.7662 (mttm) REVERT: S 191 LYS cc_start: 0.8223 (OUTLIER) cc_final: 0.7887 (mtpp) REVERT: S 198 GLN cc_start: 0.7583 (pm20) cc_final: 0.7381 (pm20) REVERT: S 236 GLN cc_start: 0.7889 (tp40) cc_final: 0.7576 (tp40) REVERT: S 267 TYR cc_start: 0.8133 (m-80) cc_final: 0.7324 (m-80) REVERT: S 298 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: S 315 ASN cc_start: 0.7964 (t0) cc_final: 0.7655 (t0) REVERT: S 339 MET cc_start: 0.6416 (tpt) cc_final: 0.6200 (tpt) REVERT: S 390 ARG cc_start: 0.5591 (tpt-90) cc_final: 0.5221 (ttt180) REVERT: T 304 PHE cc_start: 0.7609 (t80) cc_final: 0.7369 (t80) REVERT: T 316 ARG cc_start: 0.7579 (mmt180) cc_final: 0.7329 (mmt180) REVERT: T 324 ASP cc_start: 0.7217 (t70) cc_final: 0.6524 (t0) REVERT: T 382 MET cc_start: 0.7548 (mmt) cc_final: 0.7256 (mmp) REVERT: W 30 ILE cc_start: 0.8559 (OUTLIER) cc_final: 0.8229 (mp) REVERT: W 65 ILE cc_start: 0.8471 (tt) cc_final: 0.8176 (tt) REVERT: W 92 ARG cc_start: 0.7348 (ptp90) cc_final: 0.6975 (ptp-110) REVERT: W 118 ARG cc_start: 0.8156 (ttm-80) cc_final: 0.7780 (ttt180) REVERT: W 125 LYS cc_start: 0.7425 (mtpt) cc_final: 0.7117 (mtmm) REVERT: W 140 TYR cc_start: 0.7296 (OUTLIER) cc_final: 0.7054 (p90) REVERT: W 162 GLU cc_start: 0.6244 (pm20) cc_final: 0.6032 (pm20) REVERT: W 205 LYS cc_start: 0.7551 (mttm) cc_final: 0.7203 (mttm) REVERT: W 217 GLN cc_start: 0.8022 (tp40) cc_final: 0.7792 (tm-30) REVERT: W 226 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7372 (mp0) REVERT: Y 27 LYS cc_start: 0.8282 (mmtt) cc_final: 0.7933 (mmtt) REVERT: Y 38 LYS cc_start: 0.8376 (mtpt) cc_final: 0.8124 (mmtm) REVERT: Y 66 LYS cc_start: 0.8400 (ttmt) cc_final: 0.7807 (tmtt) REVERT: b 11 ARG cc_start: 0.5885 (OUTLIER) cc_final: 0.5194 (mpt180) REVERT: b 17 ASP cc_start: 0.8174 (m-30) cc_final: 0.7931 (t70) REVERT: b 21 ARG cc_start: 0.7889 (pmm-80) cc_final: 0.7142 (ptp-170) REVERT: b 26 ASP cc_start: 0.7523 (p0) cc_final: 0.7062 (p0) REVERT: b 28 ARG cc_start: 0.7509 (mpt-90) cc_final: 0.6626 (mpp80) REVERT: b 41 MET cc_start: 0.8029 (ttp) cc_final: 0.7451 (ptm) REVERT: b 52 ARG cc_start: 0.7767 (ttp80) cc_final: 0.6697 (ptp-110) REVERT: b 78 GLU cc_start: 0.7057 (tt0) cc_final: 0.6453 (tm-30) REVERT: b 79 LYS cc_start: 0.8236 (pptt) cc_final: 0.7152 (ptpp) REVERT: b 82 LEU cc_start: 0.7789 (mm) cc_final: 0.7524 (mm) REVERT: b 93 LEU cc_start: 0.8026 (tp) cc_final: 0.7443 (mt) REVERT: d 32 LYS cc_start: 0.8140 (ttpt) cc_final: 0.7861 (mtpm) REVERT: d 45 ARG cc_start: 0.6883 (ttm-80) cc_final: 0.6606 (mmm-85) REVERT: e 23 GLN cc_start: 0.7545 (pt0) cc_final: 0.7274 (pt0) REVERT: e 38 ARG cc_start: 0.7338 (ttm110) cc_final: 0.6844 (ttm170) REVERT: e 50 MET cc_start: 0.7922 (ttt) cc_final: 0.7692 (ttt) REVERT: f 39 ARG cc_start: 0.5341 (mtt180) cc_final: 0.5001 (mmt90) REVERT: f 48 TYR cc_start: 0.8424 (m-10) cc_final: 0.8212 (m-10) REVERT: f 54 ASN cc_start: 0.7705 (t0) cc_final: 0.7466 (p0) REVERT: g 9 LYS cc_start: 0.8378 (tmtt) cc_final: 0.8113 (tmtt) REVERT: g 11 MET cc_start: 0.6988 (tpp) cc_final: 0.6587 (tpp) REVERT: g 44 MET cc_start: 0.6111 (tpp) cc_final: 0.5729 (tpt) REVERT: g 70 SER cc_start: 0.8074 (OUTLIER) cc_final: 0.7774 (t) REVERT: j 26 PHE cc_start: 0.7455 (m-80) cc_final: 0.7060 (m-80) REVERT: j 32 SER cc_start: 0.7611 (OUTLIER) cc_final: 0.7253 (m) REVERT: j 38 MET cc_start: 0.7292 (ttt) cc_final: 0.7055 (ttp) REVERT: j 48 LEU cc_start: 0.7638 (OUTLIER) cc_final: 0.7267 (mp) REVERT: j 49 ARG cc_start: 0.7638 (tpp80) cc_final: 0.7279 (tpp80) REVERT: j 71 ASN cc_start: 0.7865 (t0) cc_final: 0.7312 (m-40) REVERT: j 76 TRP cc_start: 0.7127 (p90) cc_final: 0.6919 (p-90) REVERT: j 95 PHE cc_start: 0.6981 (t80) cc_final: 0.6729 (t80) REVERT: k 39 LYS cc_start: 0.8196 (OUTLIER) cc_final: 0.7986 (pttp) REVERT: l 52 LEU cc_start: 0.7898 (tp) cc_final: 0.7624 (tm) REVERT: m 70 GLU cc_start: 0.7208 (mt-10) cc_final: 0.6919 (mt-10) REVERT: n 57 THR cc_start: 0.8273 (t) cc_final: 0.8020 (p) REVERT: o 58 ARG cc_start: 0.6784 (mtm110) cc_final: 0.6485 (mtm-85) REVERT: o 153 LYS cc_start: 0.4357 (OUTLIER) cc_final: 0.3939 (ptmm) REVERT: o 185 HIS cc_start: 0.3806 (OUTLIER) cc_final: 0.3534 (m-70) REVERT: o 385 TYR cc_start: 0.5379 (m-80) cc_final: 0.4755 (m-80) REVERT: p 24 GLN cc_start: 0.6250 (tt0) cc_final: 0.5955 (tp-100) REVERT: r 53 ASN cc_start: 0.7253 (m110) cc_final: 0.6911 (m-40) REVERT: t 1 MET cc_start: -0.0232 (mmp) cc_final: -0.2723 (mtt) REVERT: u 48 GLU cc_start: 0.4265 (pm20) cc_final: 0.3665 (pm20) REVERT: v 30 GLN cc_start: -0.0029 (OUTLIER) cc_final: -0.0859 (pt0) REVERT: v 85 GLN cc_start: 0.7561 (tt0) cc_final: 0.6993 (tp40) REVERT: w 206 TYR cc_start: -0.1806 (OUTLIER) cc_final: -0.2311 (p90) REVERT: y 76 ASP cc_start: 0.6754 (p0) cc_final: 0.6526 (p0) REVERT: y 99 GLN cc_start: 0.7813 (mm-40) cc_final: 0.6869 (mm110) REVERT: y 174 LYS cc_start: 0.6919 (mtpp) cc_final: 0.6693 (ttmt) REVERT: y 183 MET cc_start: 0.6306 (mtm) cc_final: 0.5923 (mtp) outliers start: 392 outliers final: 202 residues processed: 2288 average time/residue: 1.7009 time to fit residues: 5445.0573 Evaluate side-chains 2275 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 2029 time to evaluate : 8.692 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1108 LYS Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1660 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1712 SER Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2033 THR Chi-restraints excluded: chain B residue 595 SER Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1215 VAL Chi-restraints excluded: chain B residue 1472 ILE Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1721 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2016 VAL Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 468 LEU Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 678 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 725 ARG Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 21 LYS Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 48 ARG Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 224 THR Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 244 ARG Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain M residue 252 HIS Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 101 THR Chi-restraints excluded: chain N residue 310 ILE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 89 ASP Chi-restraints excluded: chain O residue 182 ILE Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain O residue 204 LYS Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain O residue 251 LYS Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 63 LEU Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 298 GLU Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 405 LYS Chi-restraints excluded: chain S residue 406 ILE Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 439 LYS Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 720 LEU Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain W residue 8 VAL Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 30 ILE Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 140 TYR Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 203 VAL Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain W residue 227 ILE Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 104 SER Chi-restraints excluded: chain Y residue 110 THR Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 19 LYS Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain c residue 219 MET Chi-restraints excluded: chain d residue 34 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain e residue 14 ILE Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain g residue 7 LEU Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 46 ILE Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 94 LEU Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 39 LYS Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 92 SER Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 47 ASN Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 81 ILE Chi-restraints excluded: chain q residue 84 LEU Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain v residue 30 GLN Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 206 TYR Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 457 TRP Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1017 optimal weight: 7.9990 chunk 693 optimal weight: 1.9990 chunk 17 optimal weight: 7.9990 chunk 909 optimal weight: 0.6980 chunk 504 optimal weight: 3.9990 chunk 1042 optimal weight: 5.9990 chunk 844 optimal weight: 3.9990 chunk 1 optimal weight: 10.0000 chunk 623 optimal weight: 0.7980 chunk 1096 optimal weight: 0.0040 chunk 308 optimal weight: 5.9990 overall best weight: 1.4996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 559 GLN A 864 GLN A 868 GLN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1548 GLN A1782 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1309 ASN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1611 ASN B2124 GLN C 87 GLN ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN L 128 GLN L 139 GLN ** M 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 ASN N 72 GLN ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN W 217 GLN Z 13 GLN g 37 ASN ** m 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 22 GLN q 86 ASN r 56 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6321 moved from start: 0.3119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 112280 Z= 0.240 Angle : 0.591 14.546 154436 Z= 0.304 Chirality : 0.043 0.444 17997 Planarity : 0.004 0.059 17650 Dihedral : 15.856 175.025 21593 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 3.56 % Allowed : 16.53 % Favored : 79.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.94 (0.08), residues: 11940 helix: 1.37 (0.07), residues: 5517 sheet: -0.09 (0.12), residues: 1742 loop : 0.16 (0.09), residues: 4681 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP t 88 HIS 0.007 0.001 HIS W 77 PHE 0.027 0.002 PHE p 20 TYR 0.021 0.001 TYR H 179 ARG 0.011 0.000 ARG v 20 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2466 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 2092 time to evaluate : 8.404 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: A 152 LYS cc_start: 0.7805 (tttp) cc_final: 0.7479 (ttmt) REVERT: A 154 TYR cc_start: 0.8238 (m-80) cc_final: 0.7727 (m-80) REVERT: A 187 LYS cc_start: 0.8338 (tttm) cc_final: 0.7929 (tttt) REVERT: A 226 ARG cc_start: 0.7111 (mtp-110) cc_final: 0.6681 (mtm180) REVERT: A 230 ASP cc_start: 0.6299 (m-30) cc_final: 0.6075 (m-30) REVERT: A 253 GLN cc_start: 0.7925 (mt0) cc_final: 0.7640 (mt0) REVERT: A 274 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7647 (pp20) REVERT: A 277 LYS cc_start: 0.8029 (tttm) cc_final: 0.7510 (tttp) REVERT: A 291 LYS cc_start: 0.8308 (pttt) cc_final: 0.7953 (mtmt) REVERT: A 292 LYS cc_start: 0.8393 (mmtt) cc_final: 0.7891 (mmmm) REVERT: A 304 ASP cc_start: 0.6832 (p0) cc_final: 0.6248 (p0) REVERT: A 307 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6673 (mt-10) REVERT: A 321 GLU cc_start: 0.7435 (pm20) cc_final: 0.7106 (pm20) REVERT: A 325 LYS cc_start: 0.8609 (mtpp) cc_final: 0.8311 (mtpp) REVERT: A 427 SER cc_start: 0.8852 (m) cc_final: 0.8556 (p) REVERT: A 465 GLU cc_start: 0.7135 (tp30) cc_final: 0.6609 (mm-30) REVERT: A 466 GLU cc_start: 0.7485 (tp30) cc_final: 0.6846 (tp30) REVERT: A 475 ASP cc_start: 0.7733 (m-30) cc_final: 0.7456 (m-30) REVERT: A 477 MET cc_start: 0.8522 (mtt) cc_final: 0.8253 (mtp) REVERT: A 492 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8364 (mtpp) REVERT: A 524 LYS cc_start: 0.7543 (mmtm) cc_final: 0.6860 (mmtm) REVERT: A 546 LYS cc_start: 0.7981 (mmtp) cc_final: 0.7431 (mttt) REVERT: A 678 ARG cc_start: 0.7116 (ttm-80) cc_final: 0.6644 (ttt90) REVERT: A 690 LYS cc_start: 0.8040 (mmtt) cc_final: 0.7614 (mmtp) REVERT: A 693 LYS cc_start: 0.8210 (tttp) cc_final: 0.7551 (ttmt) REVERT: A 743 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.7181 (mmpt) REVERT: A 757 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7323 (mm-30) REVERT: A 769 MET cc_start: 0.7280 (ttm) cc_final: 0.7035 (ttt) REVERT: A 809 LYS cc_start: 0.7123 (tttt) cc_final: 0.6836 (tttt) REVERT: A 813 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6849 (mt-10) REVERT: A 842 LYS cc_start: 0.7560 (tttm) cc_final: 0.7347 (tptm) REVERT: A 846 LYS cc_start: 0.7481 (OUTLIER) cc_final: 0.6396 (pttp) REVERT: A 865 ARG cc_start: 0.6555 (mtp-110) cc_final: 0.5638 (mtm110) REVERT: A 869 LYS cc_start: 0.7422 (tmmt) cc_final: 0.7124 (tmmt) REVERT: A 873 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6702 (mt-10) REVERT: A 877 GLU cc_start: 0.6929 (mp0) cc_final: 0.6565 (mp0) REVERT: A 886 MET cc_start: 0.7643 (tpt) cc_final: 0.6878 (tpp) REVERT: A 888 GLU cc_start: 0.6524 (tt0) cc_final: 0.5939 (tp30) REVERT: A 891 GLU cc_start: 0.6697 (pt0) cc_final: 0.6494 (pt0) REVERT: A 910 LYS cc_start: 0.6809 (mttt) cc_final: 0.6469 (mtmp) REVERT: A 920 LYS cc_start: 0.6860 (ttpp) cc_final: 0.6641 (ttpp) REVERT: A 934 ARG cc_start: 0.5946 (OUTLIER) cc_final: 0.5559 (mtp180) REVERT: A 937 LEU cc_start: 0.7947 (OUTLIER) cc_final: 0.7660 (mm) REVERT: A 941 GLU cc_start: 0.6756 (pt0) cc_final: 0.6513 (pt0) REVERT: A 961 GLN cc_start: 0.7795 (tt0) cc_final: 0.7589 (tt0) REVERT: A 965 LYS cc_start: 0.8333 (mttp) cc_final: 0.7841 (mmpt) REVERT: A 1027 LYS cc_start: 0.7645 (mtpt) cc_final: 0.7397 (mttt) REVERT: A 1057 MET cc_start: 0.7853 (ttp) cc_final: 0.7009 (tmm) REVERT: A 1059 GLU cc_start: 0.7269 (pt0) cc_final: 0.6914 (pt0) REVERT: A 1068 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.6323 (mmt90) REVERT: A 1071 ARG cc_start: 0.8161 (mtp85) cc_final: 0.7357 (mtt90) REVERT: A 1087 ASN cc_start: 0.8524 (t0) cc_final: 0.8265 (t0) REVERT: A 1122 ASP cc_start: 0.7762 (m-30) cc_final: 0.7301 (m-30) REVERT: A 1129 GLU cc_start: 0.6927 (mp0) cc_final: 0.6567 (mp0) REVERT: A 1143 GLU cc_start: 0.7185 (pm20) cc_final: 0.6907 (pm20) REVERT: A 1146 GLN cc_start: 0.7964 (mm110) cc_final: 0.7573 (mm110) REVERT: A 1149 SER cc_start: 0.7920 (p) cc_final: 0.7454 (t) REVERT: A 1153 GLU cc_start: 0.7559 (tt0) cc_final: 0.7331 (tt0) REVERT: A 1176 GLU cc_start: 0.6423 (pm20) cc_final: 0.6054 (pm20) REVERT: A 1182 LEU cc_start: 0.8504 (tp) cc_final: 0.8272 (tp) REVERT: A 1185 GLU cc_start: 0.6902 (OUTLIER) cc_final: 0.6375 (tt0) REVERT: A 1209 LYS cc_start: 0.7611 (tttm) cc_final: 0.7183 (mtpm) REVERT: A 1214 ARG cc_start: 0.7567 (mtt180) cc_final: 0.7183 (mtt-85) REVERT: A 1231 GLN cc_start: 0.7936 (tt0) cc_final: 0.7671 (tt0) REVERT: A 1253 LYS cc_start: 0.7698 (pttt) cc_final: 0.7304 (ptpt) REVERT: A 1262 MET cc_start: 0.8433 (ttm) cc_final: 0.8149 (ttm) REVERT: A 1279 VAL cc_start: 0.8024 (OUTLIER) cc_final: 0.7795 (m) REVERT: A 1290 ASP cc_start: 0.7710 (t0) cc_final: 0.7314 (t0) REVERT: A 1306 GLU cc_start: 0.6274 (tp30) cc_final: 0.6072 (tt0) REVERT: A 1307 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6901 (pp20) REVERT: A 1311 LYS cc_start: 0.7347 (mttt) cc_final: 0.7125 (mtpp) REVERT: A 1321 MET cc_start: 0.7395 (ttm) cc_final: 0.7120 (mtp) REVERT: A 1330 LYS cc_start: 0.7464 (mttt) cc_final: 0.6689 (mttm) REVERT: A 1366 ARG cc_start: 0.7518 (mtm-85) cc_final: 0.7200 (mtm-85) REVERT: A 1499 ARG cc_start: 0.6501 (tmt-80) cc_final: 0.5333 (tpm170) REVERT: A 1515 LYS cc_start: 0.7820 (mttt) cc_final: 0.7515 (mttm) REVERT: A 1533 ASP cc_start: 0.8054 (m-30) cc_final: 0.7622 (m-30) REVERT: A 1535 LYS cc_start: 0.7169 (ttpt) cc_final: 0.6839 (mmmt) REVERT: A 1581 PHE cc_start: 0.7677 (t80) cc_final: 0.7167 (t80) REVERT: A 1585 MET cc_start: 0.7523 (mmp) cc_final: 0.7101 (tpp) REVERT: A 1600 GLN cc_start: 0.6995 (mm-40) cc_final: 0.6686 (mm-40) REVERT: A 1662 VAL cc_start: 0.8115 (t) cc_final: 0.7818 (t) REVERT: A 1683 LYS cc_start: 0.7765 (ttpp) cc_final: 0.7174 (ttmm) REVERT: A 1689 ARG cc_start: 0.7645 (mtm180) cc_final: 0.7154 (mtp85) REVERT: A 1700 ASP cc_start: 0.7733 (m-30) cc_final: 0.7296 (m-30) REVERT: A 1750 ARG cc_start: 0.7334 (ttm-80) cc_final: 0.6857 (ttm-80) REVERT: A 1774 MET cc_start: 0.7899 (ttm) cc_final: 0.7672 (ttm) REVERT: A 1784 TYR cc_start: 0.8280 (p90) cc_final: 0.8007 (p90) REVERT: A 1807 LYS cc_start: 0.7997 (tppt) cc_final: 0.7652 (tppt) REVERT: A 1821 LYS cc_start: 0.6891 (mttm) cc_final: 0.6526 (tmtt) REVERT: A 1824 GLN cc_start: 0.7413 (mt0) cc_final: 0.7030 (mt0) REVERT: A 1827 GLN cc_start: 0.7258 (tt0) cc_final: 0.6846 (pt0) REVERT: A 1948 MET cc_start: 0.6418 (mmp) cc_final: 0.5979 (mmm) REVERT: A 2007 ARG cc_start: 0.5606 (ttm170) cc_final: 0.5298 (ttm170) REVERT: A 2025 ILE cc_start: 0.8362 (mm) cc_final: 0.8120 (mp) REVERT: B 517 MET cc_start: 0.3043 (mmt) cc_final: 0.2321 (mmt) REVERT: B 757 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8676 (pp) REVERT: B 1139 MET cc_start: 0.2674 (tmt) cc_final: 0.2137 (tmt) REVERT: B 1216 MET cc_start: 0.7498 (tpp) cc_final: 0.6847 (tpp) REVERT: B 1242 MET cc_start: 0.8451 (mmm) cc_final: 0.8168 (tpt) REVERT: B 1609 MET cc_start: 0.7536 (mpp) cc_final: 0.7249 (mpp) REVERT: B 1644 MET cc_start: 0.5934 (OUTLIER) cc_final: 0.5734 (mpp) REVERT: B 1706 MET cc_start: 0.8581 (mpt) cc_final: 0.8303 (mmp) REVERT: B 1930 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8755 (tm) REVERT: B 2002 ASN cc_start: 0.8781 (m-40) cc_final: 0.8405 (t0) REVERT: B 2003 LYS cc_start: 0.9487 (tttt) cc_final: 0.9268 (tmmt) REVERT: B 2163 LYS cc_start: 0.7263 (mptt) cc_final: 0.6838 (mmpt) REVERT: C 82 ASN cc_start: 0.8125 (m-40) cc_final: 0.7688 (m-40) REVERT: C 84 GLN cc_start: 0.8101 (mt0) cc_final: 0.7733 (mt0) REVERT: C 97 ARG cc_start: 0.6798 (mtt180) cc_final: 0.5807 (mtt180) REVERT: C 99 LYS cc_start: 0.7519 (mttt) cc_final: 0.7061 (mtmm) REVERT: C 115 LYS cc_start: 0.8083 (mmtt) cc_final: 0.7820 (mmtm) REVERT: C 119 ASN cc_start: 0.8319 (t0) cc_final: 0.8006 (t0) REVERT: C 159 LYS cc_start: 0.8271 (mttt) cc_final: 0.7834 (mttm) REVERT: C 160 ARG cc_start: 0.7928 (ttt90) cc_final: 0.7677 (ttt180) REVERT: C 166 LYS cc_start: 0.7706 (mmtt) cc_final: 0.7184 (ttmt) REVERT: C 182 LYS cc_start: 0.7365 (tptp) cc_final: 0.6784 (mmmm) REVERT: C 209 MET cc_start: 0.8660 (ttp) cc_final: 0.8417 (ttm) REVERT: C 233 ASP cc_start: 0.7767 (m-30) cc_final: 0.7405 (m-30) REVERT: C 243 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7354 (mp0) REVERT: C 254 LYS cc_start: 0.7830 (mttt) cc_final: 0.7102 (mmtp) REVERT: C 256 SER cc_start: 0.9149 (m) cc_final: 0.8878 (m) REVERT: C 258 LYS cc_start: 0.8366 (tttt) cc_final: 0.7986 (ttmm) REVERT: C 270 LEU cc_start: 0.8752 (OUTLIER) cc_final: 0.8398 (mp) REVERT: C 308 ASP cc_start: 0.8109 (m-30) cc_final: 0.7319 (m-30) REVERT: C 309 ASN cc_start: 0.8213 (p0) cc_final: 0.7999 (p0) REVERT: C 310 ASN cc_start: 0.7624 (m-40) cc_final: 0.7178 (m-40) REVERT: C 340 LYS cc_start: 0.7915 (mmtt) cc_final: 0.7523 (mmmm) REVERT: C 343 ASP cc_start: 0.7710 (m-30) cc_final: 0.7344 (m-30) REVERT: C 351 SER cc_start: 0.8492 (m) cc_final: 0.7912 (t) REVERT: C 356 LYS cc_start: 0.8628 (mtmt) cc_final: 0.8262 (mtpp) REVERT: C 360 ARG cc_start: 0.7181 (ttp80) cc_final: 0.6920 (ttp80) REVERT: C 362 LYS cc_start: 0.7953 (mttt) cc_final: 0.7598 (tppp) REVERT: C 398 ASN cc_start: 0.7555 (m-40) cc_final: 0.6825 (m-40) REVERT: C 411 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7214 (mm-30) REVERT: C 437 ASP cc_start: 0.8046 (t0) cc_final: 0.7660 (t0) REVERT: C 441 ARG cc_start: 0.7252 (mmm160) cc_final: 0.6802 (mmm160) REVERT: C 494 LYS cc_start: 0.8557 (mmtp) cc_final: 0.7905 (mtmm) REVERT: C 512 LYS cc_start: 0.8010 (OUTLIER) cc_final: 0.7753 (tttp) REVERT: C 533 GLU cc_start: 0.6485 (OUTLIER) cc_final: 0.3914 (tt0) REVERT: C 555 GLU cc_start: 0.7494 (mp0) cc_final: 0.7274 (mp0) REVERT: C 558 LYS cc_start: 0.8283 (tttt) cc_final: 0.8027 (tttm) REVERT: C 596 ASP cc_start: 0.8549 (t0) cc_final: 0.8297 (t0) REVERT: C 600 GLU cc_start: 0.7750 (tt0) cc_final: 0.7496 (tp30) REVERT: C 613 ARG cc_start: 0.7602 (ttp-170) cc_final: 0.7224 (tmm-80) REVERT: C 624 LYS cc_start: 0.7317 (mttt) cc_final: 0.7001 (mtmm) REVERT: C 638 GLU cc_start: 0.7767 (mp0) cc_final: 0.7448 (mp0) REVERT: C 665 LYS cc_start: 0.7984 (mtpp) cc_final: 0.7650 (mttp) REVERT: C 669 LYS cc_start: 0.8200 (mtmt) cc_final: 0.7976 (mtmm) REVERT: C 713 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7082 (tm-30) REVERT: C 721 GLN cc_start: 0.8074 (tp40) cc_final: 0.7274 (tp-100) REVERT: C 722 ASP cc_start: 0.7365 (m-30) cc_final: 0.7122 (t0) REVERT: C 725 ARG cc_start: 0.7277 (OUTLIER) cc_final: 0.6516 (mtm-85) REVERT: C 766 TRP cc_start: 0.7898 (m-10) cc_final: 0.7394 (m100) REVERT: C 770 ASN cc_start: 0.8712 (m-40) cc_final: 0.8430 (m110) REVERT: C 804 LYS cc_start: 0.7624 (ttmm) cc_final: 0.7328 (ttmm) REVERT: C 811 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7131 (mm-30) REVERT: C 842 MET cc_start: 0.8546 (tpt) cc_final: 0.8248 (tpt) REVERT: C 881 LYS cc_start: 0.8404 (mtpp) cc_final: 0.7958 (mmmm) REVERT: C 889 TYR cc_start: 0.8493 (m-80) cc_final: 0.8147 (m-80) REVERT: C 890 LYS cc_start: 0.8019 (tttt) cc_final: 0.7590 (tppp) REVERT: C 910 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7382 (mm-30) REVERT: C 953 LYS cc_start: 0.8336 (mmtt) cc_final: 0.8042 (mmmm) REVERT: C 955 LYS cc_start: 0.8197 (mmmm) cc_final: 0.7918 (mtpt) REVERT: C 973 ARG cc_start: 0.7743 (ttp80) cc_final: 0.7300 (ttm110) REVERT: D 21 GLU cc_start: 0.7026 (mt-10) cc_final: 0.6726 (mm-30) REVERT: D 36 LYS cc_start: 0.7165 (pttt) cc_final: 0.6713 (ptmt) REVERT: D 38 HIS cc_start: 0.7560 (p90) cc_final: 0.7215 (p-80) REVERT: D 45 THR cc_start: 0.7878 (m) cc_final: 0.7053 (p) REVERT: D 56 GLU cc_start: 0.6951 (tt0) cc_final: 0.6003 (tp30) REVERT: D 67 LYS cc_start: 0.6657 (mmtp) cc_final: 0.6279 (mptt) REVERT: D 69 GLU cc_start: 0.6264 (mt-10) cc_final: 0.5626 (mt-10) REVERT: D 70 LEU cc_start: 0.7404 (tp) cc_final: 0.6981 (tp) REVERT: D 143 ARG cc_start: 0.6565 (mtm-85) cc_final: 0.6109 (mmm-85) REVERT: D 163 MET cc_start: 0.8214 (mmt) cc_final: 0.7852 (mmt) REVERT: D 185 ASN cc_start: 0.6263 (m-40) cc_final: 0.5957 (m110) REVERT: D 193 MET cc_start: 0.6563 (ttp) cc_final: 0.5853 (mtp) REVERT: D 199 MET cc_start: 0.5314 (tmm) cc_final: 0.5028 (tmm) REVERT: F 35 GLN cc_start: 0.6317 (OUTLIER) cc_final: 0.6036 (mt0) REVERT: G 17 GLU cc_start: 0.7259 (mt-10) cc_final: 0.6785 (mt-10) REVERT: G 21 GLU cc_start: 0.7203 (pt0) cc_final: 0.6665 (pt0) REVERT: G 22 SER cc_start: 0.8576 (t) cc_final: 0.8250 (p) REVERT: G 33 GLN cc_start: 0.7599 (mt0) cc_final: 0.7059 (mt0) REVERT: G 43 SER cc_start: 0.7087 (t) cc_final: 0.5948 (p) REVERT: G 46 GLU cc_start: 0.7071 (pt0) cc_final: 0.6577 (pt0) REVERT: G 227 LYS cc_start: 0.7327 (tppt) cc_final: 0.6459 (tppp) REVERT: H 13 PHE cc_start: 0.7740 (t80) cc_final: 0.7365 (t80) REVERT: H 22 ARG cc_start: 0.7308 (ttt180) cc_final: 0.7037 (mtp85) REVERT: H 42 ARG cc_start: 0.8138 (mtm180) cc_final: 0.7241 (tmm160) REVERT: H 94 LEU cc_start: 0.9170 (tp) cc_final: 0.8900 (tp) REVERT: H 96 LYS cc_start: 0.7334 (mttt) cc_final: 0.6984 (mtpm) REVERT: H 105 GLN cc_start: 0.7800 (mm110) cc_final: 0.7112 (mm-40) REVERT: H 108 ARG cc_start: 0.6884 (OUTLIER) cc_final: 0.5780 (mtm-85) REVERT: H 110 ASP cc_start: 0.7562 (t0) cc_final: 0.7039 (m-30) REVERT: H 133 ILE cc_start: 0.9141 (mm) cc_final: 0.8771 (pt) REVERT: H 149 ARG cc_start: 0.7786 (ttp-170) cc_final: 0.6919 (ttm110) REVERT: H 156 LYS cc_start: 0.8411 (tttt) cc_final: 0.7897 (ttmm) REVERT: H 161 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8312 (tptm) REVERT: H 167 LYS cc_start: 0.7594 (ttmt) cc_final: 0.7368 (tttt) REVERT: H 176 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.7973 (tmtm) REVERT: H 184 GLN cc_start: 0.8658 (mm110) cc_final: 0.8390 (mm-40) REVERT: H 225 HIS cc_start: 0.6627 (m-70) cc_final: 0.6271 (m-70) REVERT: H 245 CYS cc_start: 0.6371 (p) cc_final: 0.6119 (p) REVERT: H 251 LEU cc_start: 0.8437 (tp) cc_final: 0.8105 (pp) REVERT: H 263 LEU cc_start: 0.5377 (OUTLIER) cc_final: 0.4314 (tt) REVERT: H 294 LYS cc_start: 0.7698 (ttpt) cc_final: 0.7416 (tttt) REVERT: H 314 LYS cc_start: 0.7604 (tptp) cc_final: 0.7196 (tppt) REVERT: H 315 LEU cc_start: 0.7513 (mt) cc_final: 0.7261 (mt) REVERT: H 316 LYS cc_start: 0.7789 (mtpt) cc_final: 0.7280 (mtpt) REVERT: H 324 SER cc_start: 0.8218 (m) cc_final: 0.7700 (p) REVERT: H 331 LYS cc_start: 0.7293 (mttt) cc_final: 0.6436 (mptt) REVERT: H 355 ARG cc_start: 0.6980 (ptt90) cc_final: 0.6252 (ttp80) REVERT: H 358 GLN cc_start: 0.7005 (tt0) cc_final: 0.6647 (tt0) REVERT: H 366 GLU cc_start: 0.6567 (mt-10) cc_final: 0.5966 (mt-10) REVERT: H 377 GLU cc_start: 0.6762 (OUTLIER) cc_final: 0.6215 (mp0) REVERT: H 403 LYS cc_start: 0.7407 (mttt) cc_final: 0.6811 (mmtt) REVERT: H 406 LYS cc_start: 0.6950 (mttt) cc_final: 0.6201 (mptt) REVERT: H 415 GLN cc_start: 0.6542 (OUTLIER) cc_final: 0.6050 (mt0) REVERT: H 425 GLN cc_start: 0.6382 (tt0) cc_final: 0.5911 (tt0) REVERT: H 426 GLU cc_start: 0.7527 (tp30) cc_final: 0.7116 (mm-30) REVERT: H 435 GLU cc_start: 0.6905 (tp30) cc_final: 0.6276 (tp30) REVERT: J 117 LYS cc_start: 0.6998 (mmtp) cc_final: 0.6461 (tppp) REVERT: J 139 LEU cc_start: 0.8081 (mt) cc_final: 0.7731 (mm) REVERT: J 153 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7336 (mm-30) REVERT: J 175 LYS cc_start: 0.8317 (mtpt) cc_final: 0.7793 (mtpp) REVERT: J 231 SER cc_start: 0.8810 (t) cc_final: 0.8543 (t) REVERT: J 280 GLN cc_start: 0.8145 (mt0) cc_final: 0.7457 (mt0) REVERT: J 299 LYS cc_start: 0.7124 (mmmt) cc_final: 0.6653 (mmtt) REVERT: J 300 THR cc_start: 0.8305 (p) cc_final: 0.8059 (p) REVERT: J 301 MET cc_start: 0.6897 (mmm) cc_final: 0.6670 (mmm) REVERT: J 302 LYS cc_start: 0.7375 (tptt) cc_final: 0.7007 (tptt) REVERT: J 379 LYS cc_start: 0.8085 (mttp) cc_final: 0.7823 (mtpm) REVERT: J 396 LEU cc_start: 0.7590 (mt) cc_final: 0.6695 (mt) REVERT: J 399 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6554 (mt-10) REVERT: J 418 GLU cc_start: 0.7364 (mt-10) cc_final: 0.7103 (mt-10) REVERT: J 427 LYS cc_start: 0.7490 (pttt) cc_final: 0.6724 (ptmm) REVERT: J 443 ASN cc_start: 0.7813 (t0) cc_final: 0.6848 (p0) REVERT: K 39 LYS cc_start: 0.7449 (ptpp) cc_final: 0.7150 (ptpp) REVERT: K 48 GLN cc_start: 0.7901 (pt0) cc_final: 0.7692 (pt0) REVERT: K 60 LYS cc_start: 0.7516 (mttt) cc_final: 0.7236 (mppt) REVERT: K 64 GLN cc_start: 0.6673 (mt0) cc_final: 0.6020 (pp30) REVERT: K 65 GLU cc_start: 0.6956 (pp20) cc_final: 0.6530 (pp20) REVERT: K 105 LEU cc_start: 0.6872 (mt) cc_final: 0.6581 (tt) REVERT: K 120 ASP cc_start: 0.8205 (t0) cc_final: 0.7996 (t70) REVERT: K 125 ARG cc_start: 0.6849 (ttp-110) cc_final: 0.6638 (ttp-170) REVERT: K 164 LYS cc_start: 0.7396 (ttmt) cc_final: 0.6682 (ttmm) REVERT: K 173 LYS cc_start: 0.8134 (mmtt) cc_final: 0.7743 (mmtm) REVERT: K 202 MET cc_start: 0.6640 (ttt) cc_final: 0.5738 (tmt) REVERT: K 203 LYS cc_start: 0.6716 (mtpp) cc_final: 0.6244 (mtpp) REVERT: K 210 ASN cc_start: 0.6838 (m-40) cc_final: 0.6497 (m110) REVERT: L 5 LYS cc_start: 0.8013 (OUTLIER) cc_final: 0.7231 (tptp) REVERT: L 7 ARG cc_start: 0.7754 (mtp85) cc_final: 0.7511 (mtm180) REVERT: L 10 LYS cc_start: 0.8224 (mtmm) cc_final: 0.8021 (mtpp) REVERT: L 27 GLU cc_start: 0.6937 (mt-10) cc_final: 0.6568 (mt-10) REVERT: L 51 GLU cc_start: 0.7199 (tp30) cc_final: 0.6966 (tp30) REVERT: L 58 GLN cc_start: 0.7587 (mt0) cc_final: 0.7198 (mt0) REVERT: L 70 ARG cc_start: 0.6676 (mmp80) cc_final: 0.6318 (mmm-85) REVERT: L 83 LYS cc_start: 0.8064 (tppt) cc_final: 0.7319 (tppp) REVERT: L 84 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7435 (mm-30) REVERT: L 107 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.6910 (ttm170) REVERT: L 110 GLN cc_start: 0.8174 (tp40) cc_final: 0.7668 (tp-100) REVERT: L 112 ASN cc_start: 0.8176 (p0) cc_final: 0.7590 (p0) REVERT: L 116 ASN cc_start: 0.7753 (m-40) cc_final: 0.7432 (m-40) REVERT: M 5 ARG cc_start: 0.7607 (mpp80) cc_final: 0.7157 (mmt90) REVERT: M 10 LYS cc_start: 0.7444 (tptt) cc_final: 0.6897 (tppp) REVERT: M 15 GLU cc_start: 0.7116 (tp30) cc_final: 0.6856 (pm20) REVERT: M 17 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7088 (tm-30) REVERT: M 61 LYS cc_start: 0.7736 (mtmt) cc_final: 0.6778 (mmmt) REVERT: M 101 LYS cc_start: 0.7672 (mttt) cc_final: 0.7337 (mttp) REVERT: M 107 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7295 (mm-30) REVERT: M 133 LYS cc_start: 0.8097 (ttpt) cc_final: 0.7617 (ttmm) REVERT: M 174 ARG cc_start: 0.7388 (OUTLIER) cc_final: 0.6893 (ttt90) REVERT: M 177 GLU cc_start: 0.7208 (tt0) cc_final: 0.6707 (tt0) REVERT: M 210 LYS cc_start: 0.8407 (mtpt) cc_final: 0.8077 (mmmm) REVERT: M 235 GLN cc_start: 0.6836 (mt0) cc_final: 0.6425 (mt0) REVERT: M 239 GLN cc_start: 0.5638 (mm-40) cc_final: 0.5225 (mm-40) REVERT: M 240 GLU cc_start: 0.6638 (mt-10) cc_final: 0.6230 (mm-30) REVERT: M 245 GLU cc_start: 0.7537 (tt0) cc_final: 0.6988 (tt0) REVERT: M 249 MET cc_start: 0.6985 (tpp) cc_final: 0.6234 (tpp) REVERT: N 20 GLU cc_start: 0.7256 (mm-30) cc_final: 0.6969 (mm-30) REVERT: N 24 ARG cc_start: 0.7190 (ttm-80) cc_final: 0.6782 (ttt-90) REVERT: N 50 LYS cc_start: 0.7151 (mtpp) cc_final: 0.6719 (mmmm) REVERT: N 63 ARG cc_start: 0.6908 (ptp90) cc_final: 0.6522 (ptp-170) REVERT: N 79 ARG cc_start: 0.7373 (ttt90) cc_final: 0.6662 (ttp-170) REVERT: N 92 SER cc_start: 0.7664 (m) cc_final: 0.7294 (p) REVERT: N 102 GLU cc_start: 0.6843 (mm-30) cc_final: 0.6506 (mp0) REVERT: N 105 LYS cc_start: 0.7661 (mttt) cc_final: 0.6856 (mmtp) REVERT: N 116 LYS cc_start: 0.8084 (ptpt) cc_final: 0.7818 (ptmm) REVERT: N 125 ILE cc_start: 0.6701 (mp) cc_final: 0.6383 (mm) REVERT: N 128 ASP cc_start: 0.5072 (p0) cc_final: 0.4494 (p0) REVERT: N 131 GLU cc_start: 0.6586 (mm-30) cc_final: 0.6180 (mt-10) REVERT: N 134 ASN cc_start: 0.6869 (m-40) cc_final: 0.6643 (t0) REVERT: N 138 LYS cc_start: 0.6752 (mtmt) cc_final: 0.6430 (mtmm) REVERT: N 209 ASN cc_start: 0.7516 (t0) cc_final: 0.6792 (t0) REVERT: N 213 SER cc_start: 0.8181 (t) cc_final: 0.7797 (p) REVERT: N 218 LYS cc_start: 0.6454 (mttt) cc_final: 0.6226 (mmtp) REVERT: N 247 LYS cc_start: 0.7101 (mtpt) cc_final: 0.6522 (mtmm) REVERT: N 315 SER cc_start: 0.6893 (m) cc_final: 0.6551 (p) REVERT: O 19 GLN cc_start: 0.6886 (mt0) cc_final: 0.6350 (mm-40) REVERT: O 41 GLN cc_start: 0.7205 (pt0) cc_final: 0.6654 (pm20) REVERT: O 56 LEU cc_start: 0.8484 (mt) cc_final: 0.8146 (mt) REVERT: O 61 ASN cc_start: 0.7772 (t0) cc_final: 0.7428 (t0) REVERT: O 154 GLU cc_start: 0.6010 (mm-30) cc_final: 0.4556 (tp30) REVERT: O 156 ARG cc_start: 0.4257 (mmt180) cc_final: 0.3702 (mmt180) REVERT: O 186 GLN cc_start: 0.6852 (tp40) cc_final: 0.6117 (tp-100) REVERT: O 187 LYS cc_start: 0.6699 (mtmt) cc_final: 0.6435 (mtmt) REVERT: O 190 GLU cc_start: 0.6724 (mm-30) cc_final: 0.6064 (mm-30) REVERT: O 193 GLN cc_start: 0.7158 (tp-100) cc_final: 0.6828 (tp-100) REVERT: O 204 LYS cc_start: 0.7912 (OUTLIER) cc_final: 0.7688 (ttmm) REVERT: O 206 LYS cc_start: 0.7362 (tttp) cc_final: 0.7006 (mmmm) REVERT: O 239 LYS cc_start: 0.6954 (ttmt) cc_final: 0.6647 (ttmm) REVERT: O 247 LYS cc_start: 0.6004 (ttmm) cc_final: 0.5605 (tppp) REVERT: O 251 LYS cc_start: 0.6395 (OUTLIER) cc_final: 0.6128 (tmtt) REVERT: O 495 MET cc_start: 0.7122 (ptp) cc_final: 0.6176 (pp-130) REVERT: P 129 LYS cc_start: 0.7039 (mptt) cc_final: 0.6703 (mmmm) REVERT: P 131 THR cc_start: 0.7488 (m) cc_final: 0.6939 (p) REVERT: P 159 ASP cc_start: 0.6624 (t0) cc_final: 0.6377 (t0) REVERT: P 168 GLU cc_start: 0.6741 (tp30) cc_final: 0.6351 (tp30) REVERT: P 172 LYS cc_start: 0.7007 (tppt) cc_final: 0.6335 (tppt) REVERT: Q 464 LEU cc_start: 0.8748 (pp) cc_final: 0.8255 (mm) REVERT: Q 508 MET cc_start: 0.6151 (ptp) cc_final: 0.5715 (ppp) REVERT: Q 958 MET cc_start: 0.4858 (ttp) cc_final: 0.4040 (tpt) REVERT: R 74 GLU cc_start: 0.7962 (mm-30) cc_final: 0.6600 (mp0) REVERT: S 50 LYS cc_start: 0.7495 (mmmt) cc_final: 0.7285 (mmmt) REVERT: S 73 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6835 (tp-100) REVERT: S 77 GLU cc_start: 0.6789 (mt-10) cc_final: 0.6316 (mt-10) REVERT: S 113 LYS cc_start: 0.7682 (mtpt) cc_final: 0.7174 (mttp) REVERT: S 144 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7363 (tp30) REVERT: S 146 LEU cc_start: 0.8157 (mt) cc_final: 0.7954 (mt) REVERT: S 180 LYS cc_start: 0.8341 (mtmm) cc_final: 0.7706 (mttm) REVERT: S 191 LYS cc_start: 0.8192 (OUTLIER) cc_final: 0.7848 (mtpp) REVERT: S 198 GLN cc_start: 0.7525 (pm20) cc_final: 0.7267 (pm20) REVERT: S 236 GLN cc_start: 0.8008 (tp40) cc_final: 0.7684 (tp40) REVERT: S 267 TYR cc_start: 0.8037 (m-80) cc_final: 0.7262 (m-80) REVERT: S 298 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.7159 (tm-30) REVERT: S 315 ASN cc_start: 0.7966 (t0) cc_final: 0.7660 (t0) REVERT: S 339 MET cc_start: 0.6428 (tpt) cc_final: 0.6223 (tpt) REVERT: S 390 ARG cc_start: 0.5580 (tpt-90) cc_final: 0.5234 (ttt180) REVERT: T 304 PHE cc_start: 0.7507 (t80) cc_final: 0.7301 (t80) REVERT: T 306 ILE cc_start: 0.8381 (mt) cc_final: 0.8151 (mt) REVERT: T 316 ARG cc_start: 0.7644 (mmt180) cc_final: 0.7435 (mmt180) REVERT: T 324 ASP cc_start: 0.7182 (t70) cc_final: 0.6366 (t0) REVERT: T 328 LYS cc_start: 0.8115 (mmmt) cc_final: 0.7723 (mmtt) REVERT: T 382 MET cc_start: 0.7550 (mmt) cc_final: 0.7251 (mmp) REVERT: T 456 LEU cc_start: 0.7552 (OUTLIER) cc_final: 0.7244 (mm) REVERT: W 65 ILE cc_start: 0.8472 (tt) cc_final: 0.8128 (tt) REVERT: W 118 ARG cc_start: 0.8189 (ttm-80) cc_final: 0.7803 (ttm170) REVERT: W 125 LYS cc_start: 0.7464 (mtpt) cc_final: 0.7130 (mtmm) REVERT: W 163 GLU cc_start: 0.7470 (mp0) cc_final: 0.6751 (mp0) REVERT: W 205 LYS cc_start: 0.7586 (mttm) cc_final: 0.7238 (mttm) REVERT: W 226 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7380 (mp0) REVERT: Y 38 LYS cc_start: 0.8338 (mtpt) cc_final: 0.8097 (mmtm) REVERT: Y 66 LYS cc_start: 0.8389 (ttmt) cc_final: 0.7804 (tmtt) REVERT: Y 93 ARG cc_start: 0.7410 (tpp80) cc_final: 0.7209 (tpp80) REVERT: b 11 ARG cc_start: 0.5875 (OUTLIER) cc_final: 0.5232 (mpt180) REVERT: b 17 ASP cc_start: 0.8126 (m-30) cc_final: 0.7908 (t70) REVERT: b 26 ASP cc_start: 0.7678 (p0) cc_final: 0.7108 (p0) REVERT: b 28 ARG cc_start: 0.7463 (mpt-90) cc_final: 0.6628 (mpp80) REVERT: b 41 MET cc_start: 0.7921 (ttp) cc_final: 0.7390 (ptm) REVERT: b 52 ARG cc_start: 0.7867 (ttp80) cc_final: 0.6765 (ptp-110) REVERT: b 78 GLU cc_start: 0.7108 (tt0) cc_final: 0.6360 (pp20) REVERT: b 79 LYS cc_start: 0.8335 (pptt) cc_final: 0.8069 (pptt) REVERT: b 82 LEU cc_start: 0.7855 (mm) cc_final: 0.7543 (mm) REVERT: b 93 LEU cc_start: 0.7930 (tp) cc_final: 0.7385 (mt) REVERT: d 32 LYS cc_start: 0.8156 (ttpt) cc_final: 0.7877 (mtpm) REVERT: d 45 ARG cc_start: 0.6919 (ttm-80) cc_final: 0.6662 (mmm-85) REVERT: d 59 MET cc_start: 0.7511 (ttp) cc_final: 0.7282 (ttp) REVERT: e 23 GLN cc_start: 0.7668 (pt0) cc_final: 0.7414 (pt0) REVERT: e 38 ARG cc_start: 0.7290 (ttm110) cc_final: 0.6799 (ttm170) REVERT: e 50 MET cc_start: 0.7967 (ttt) cc_final: 0.7703 (ttt) REVERT: f 39 ARG cc_start: 0.5372 (mtt180) cc_final: 0.5052 (mmt90) REVERT: f 54 ASN cc_start: 0.7716 (t0) cc_final: 0.7481 (p0) REVERT: g 8 LYS cc_start: 0.8266 (tptt) cc_final: 0.8000 (tppt) REVERT: g 9 LYS cc_start: 0.8397 (tmtt) cc_final: 0.8114 (tmtt) REVERT: g 11 MET cc_start: 0.6945 (tpp) cc_final: 0.6647 (tpp) REVERT: g 35 PHE cc_start: 0.8017 (m-80) cc_final: 0.7804 (m-80) REVERT: g 44 MET cc_start: 0.6087 (tpp) cc_final: 0.5720 (tpt) REVERT: g 70 SER cc_start: 0.7931 (OUTLIER) cc_final: 0.7700 (t) REVERT: g 74 LEU cc_start: 0.4653 (OUTLIER) cc_final: 0.4400 (pt) REVERT: h 82 LEU cc_start: 0.7639 (OUTLIER) cc_final: 0.7320 (mm) REVERT: j 26 PHE cc_start: 0.7556 (m-80) cc_final: 0.7098 (m-80) REVERT: j 32 SER cc_start: 0.7718 (OUTLIER) cc_final: 0.7379 (m) REVERT: j 76 TRP cc_start: 0.7139 (p90) cc_final: 0.6934 (p-90) REVERT: k 39 LYS cc_start: 0.8195 (OUTLIER) cc_final: 0.7993 (pttp) REVERT: m 70 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6914 (mt-10) REVERT: n 57 THR cc_start: 0.8263 (t) cc_final: 0.8045 (p) REVERT: o 58 ARG cc_start: 0.6826 (mtm110) cc_final: 0.6537 (mtm-85) REVERT: o 153 LYS cc_start: 0.4362 (OUTLIER) cc_final: 0.4015 (ptmm) REVERT: o 185 HIS cc_start: 0.3816 (OUTLIER) cc_final: 0.3548 (m-70) REVERT: o 385 TYR cc_start: 0.5362 (m-80) cc_final: 0.5107 (m-80) REVERT: p 24 GLN cc_start: 0.6195 (tt0) cc_final: 0.5928 (tp-100) REVERT: t 1 MET cc_start: -0.0394 (OUTLIER) cc_final: -0.2685 (mtt) REVERT: u 48 GLU cc_start: 0.4271 (pm20) cc_final: 0.3689 (pm20) REVERT: v 30 GLN cc_start: -0.0018 (OUTLIER) cc_final: -0.0831 (pt0) REVERT: v 85 GLN cc_start: 0.7490 (tt0) cc_final: 0.6876 (tp40) REVERT: y 76 ASP cc_start: 0.6769 (p0) cc_final: 0.6523 (p0) REVERT: y 99 GLN cc_start: 0.7831 (mm-40) cc_final: 0.6886 (mm110) REVERT: y 174 LYS cc_start: 0.6930 (mtpp) cc_final: 0.6650 (mtmt) REVERT: y 183 MET cc_start: 0.6299 (mtm) cc_final: 0.5929 (mtp) outliers start: 374 outliers final: 214 residues processed: 2276 average time/residue: 1.6785 time to fit residues: 5345.2101 Evaluate side-chains 2291 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2032 time to evaluate : 8.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 846 LYS Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 934 ARG Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1334 LYS Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1712 SER Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2031 THR Chi-restraints excluded: chain A residue 2033 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain B residue 595 SER Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1472 ILE Chi-restraints excluded: chain B residue 1644 MET Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1721 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 1964 ILE Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 225 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 475 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 678 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 725 ARG Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 138 LEU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 108 ARG Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 157 ILE Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 415 GLN Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 213 LYS Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 46 LYS Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 115 GLU Chi-restraints excluded: chain M residue 119 ASP Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain O residue 50 LEU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 182 ILE Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain O residue 204 LYS Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain O residue 251 LYS Chi-restraints excluded: chain P residue 20 TYR Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 419 MET Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 63 LEU Chi-restraints excluded: chain S residue 144 GLU Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 218 THR Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 298 GLU Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 383 LEU Chi-restraints excluded: chain S residue 402 THR Chi-restraints excluded: chain S residue 405 LYS Chi-restraints excluded: chain S residue 406 ILE Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 399 VAL Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 456 LEU Chi-restraints excluded: chain T residue 490 ASN Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 612 ILE Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 765 LEU Chi-restraints excluded: chain W residue 8 VAL Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 135 CYS Chi-restraints excluded: chain W residue 147 LEU Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 203 VAL Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain W residue 227 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 104 SER Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 73 VAL Chi-restraints excluded: chain e residue 14 ILE Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain g residue 7 LEU Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 46 ILE Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain g residue 74 LEU Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 39 LYS Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 92 SER Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 29 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain u residue 46 SER Chi-restraints excluded: chain v residue 30 GLN Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 423 THR Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 411 optimal weight: 0.9980 chunk 1100 optimal weight: 0.6980 chunk 241 optimal weight: 50.0000 chunk 717 optimal weight: 4.9990 chunk 301 optimal weight: 50.0000 chunk 1222 optimal weight: 20.0000 chunk 1015 optimal weight: 30.0000 chunk 566 optimal weight: 1.9990 chunk 101 optimal weight: 5.9990 chunk 404 optimal weight: 20.0000 chunk 642 optimal weight: 3.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 126 ASN ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 868 GLN A1449 ASN A1538 ASN A1548 GLN A1618 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1011 ASN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1565 GLN ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 GLN ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 514 GLN C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 219 HIS ** H 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN L 54 GLN L 58 GLN L 128 GLN L 139 GLN M 31 ASN M 147 ASN M 191 ASN O 82 ASN ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 556 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 224 GLN ** T 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN f 25 HIS f 77 ASN ** m 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 22 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6364 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.075 112280 Z= 0.368 Angle : 0.650 15.922 154436 Z= 0.333 Chirality : 0.045 0.486 17997 Planarity : 0.004 0.060 17650 Dihedral : 15.912 174.469 21593 Min Nonbonded Distance : 1.815 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 4.14 % Allowed : 16.82 % Favored : 79.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.83 (0.08), residues: 11940 helix: 1.28 (0.07), residues: 5512 sheet: -0.11 (0.12), residues: 1726 loop : 0.07 (0.09), residues: 4702 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP w 88 HIS 0.012 0.001 HIS m 64 PHE 0.030 0.002 PHE A 691 TYR 0.022 0.002 TYR B1009 ARG 0.012 0.001 ARG s 162 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2492 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 2057 time to evaluate : 8.459 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: A 152 LYS cc_start: 0.7864 (tttp) cc_final: 0.7500 (ttmt) REVERT: A 187 LYS cc_start: 0.8391 (tttm) cc_final: 0.7997 (tttt) REVERT: A 226 ARG cc_start: 0.7048 (mtp-110) cc_final: 0.6616 (mtm180) REVERT: A 231 ARG cc_start: 0.7255 (OUTLIER) cc_final: 0.6206 (ttm170) REVERT: A 253 GLN cc_start: 0.7941 (mt0) cc_final: 0.7654 (mt0) REVERT: A 274 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7756 (pp20) REVERT: A 277 LYS cc_start: 0.8061 (tttm) cc_final: 0.7538 (tttp) REVERT: A 291 LYS cc_start: 0.8259 (pttt) cc_final: 0.7916 (mtmt) REVERT: A 292 LYS cc_start: 0.8319 (mmtt) cc_final: 0.7953 (mmmm) REVERT: A 304 ASP cc_start: 0.6901 (p0) cc_final: 0.6342 (p0) REVERT: A 307 GLU cc_start: 0.7351 (mt-10) cc_final: 0.6773 (mt-10) REVERT: A 325 LYS cc_start: 0.8576 (mtpp) cc_final: 0.8252 (mtpp) REVERT: A 465 GLU cc_start: 0.7276 (tp30) cc_final: 0.6733 (mm-30) REVERT: A 466 GLU cc_start: 0.7512 (tp30) cc_final: 0.6912 (tp30) REVERT: A 475 ASP cc_start: 0.7777 (m-30) cc_final: 0.7533 (m-30) REVERT: A 477 MET cc_start: 0.8547 (mtt) cc_final: 0.8270 (mtp) REVERT: A 492 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.8347 (mtpp) REVERT: A 524 LYS cc_start: 0.7558 (mmtm) cc_final: 0.6872 (mmtm) REVERT: A 546 LYS cc_start: 0.7904 (mmtp) cc_final: 0.7409 (mttt) REVERT: A 678 ARG cc_start: 0.7180 (ttm-80) cc_final: 0.6663 (ttt90) REVERT: A 690 LYS cc_start: 0.8158 (mmtt) cc_final: 0.7686 (mmtp) REVERT: A 693 LYS cc_start: 0.8268 (tttp) cc_final: 0.7572 (ttmt) REVERT: A 735 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7148 (mt-10) REVERT: A 743 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.7264 (mmpt) REVERT: A 757 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7394 (mm-30) REVERT: A 769 MET cc_start: 0.7452 (OUTLIER) cc_final: 0.7234 (ttt) REVERT: A 809 LYS cc_start: 0.7098 (tttt) cc_final: 0.6800 (tttt) REVERT: A 813 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6858 (mt-10) REVERT: A 842 LYS cc_start: 0.7607 (tttm) cc_final: 0.7369 (tptm) REVERT: A 869 LYS cc_start: 0.7389 (tmmt) cc_final: 0.7039 (tmmt) REVERT: A 873 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6693 (mt-10) REVERT: A 877 GLU cc_start: 0.6912 (mp0) cc_final: 0.6557 (mp0) REVERT: A 886 MET cc_start: 0.7675 (tpt) cc_final: 0.6964 (tpp) REVERT: A 888 GLU cc_start: 0.6483 (tt0) cc_final: 0.5849 (tp30) REVERT: A 891 GLU cc_start: 0.6742 (pt0) cc_final: 0.6500 (pt0) REVERT: A 910 LYS cc_start: 0.6850 (mttt) cc_final: 0.6515 (mtmp) REVERT: A 920 LYS cc_start: 0.6883 (ttpp) cc_final: 0.6679 (ttpp) REVERT: A 934 ARG cc_start: 0.5997 (mtt180) cc_final: 0.5632 (mtp180) REVERT: A 937 LEU cc_start: 0.8045 (OUTLIER) cc_final: 0.7758 (mm) REVERT: A 961 GLN cc_start: 0.7771 (tt0) cc_final: 0.7552 (tt0) REVERT: A 965 LYS cc_start: 0.8374 (mttp) cc_final: 0.7846 (mmpt) REVERT: A 1027 LYS cc_start: 0.7596 (mtpt) cc_final: 0.7251 (mttt) REVERT: A 1057 MET cc_start: 0.7849 (ttp) cc_final: 0.7056 (tmm) REVERT: A 1059 GLU cc_start: 0.7310 (pt0) cc_final: 0.6947 (pt0) REVERT: A 1068 ARG cc_start: 0.7746 (OUTLIER) cc_final: 0.6305 (mmt90) REVERT: A 1071 ARG cc_start: 0.8216 (mtp85) cc_final: 0.8014 (mtt-85) REVERT: A 1087 ASN cc_start: 0.8542 (t0) cc_final: 0.8252 (t0) REVERT: A 1122 ASP cc_start: 0.7782 (m-30) cc_final: 0.7277 (m-30) REVERT: A 1129 GLU cc_start: 0.6948 (mp0) cc_final: 0.6594 (mp0) REVERT: A 1146 GLN cc_start: 0.8017 (mm110) cc_final: 0.7608 (mm110) REVERT: A 1153 GLU cc_start: 0.7561 (tt0) cc_final: 0.7194 (tt0) REVERT: A 1176 GLU cc_start: 0.6421 (pm20) cc_final: 0.6059 (pm20) REVERT: A 1182 LEU cc_start: 0.8438 (tp) cc_final: 0.8232 (tp) REVERT: A 1185 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6423 (tt0) REVERT: A 1209 LYS cc_start: 0.7669 (tttm) cc_final: 0.7221 (mtpm) REVERT: A 1213 MET cc_start: 0.8687 (OUTLIER) cc_final: 0.7926 (ttt) REVERT: A 1214 ARG cc_start: 0.7631 (mtt180) cc_final: 0.7127 (mtt-85) REVERT: A 1231 GLN cc_start: 0.8015 (tt0) cc_final: 0.7752 (tt0) REVERT: A 1253 LYS cc_start: 0.7803 (pttt) cc_final: 0.7435 (ptpt) REVERT: A 1262 MET cc_start: 0.8390 (ttm) cc_final: 0.8095 (ttm) REVERT: A 1279 VAL cc_start: 0.8072 (OUTLIER) cc_final: 0.7834 (m) REVERT: A 1290 ASP cc_start: 0.7787 (t0) cc_final: 0.7412 (t0) REVERT: A 1306 GLU cc_start: 0.6393 (tp30) cc_final: 0.6172 (tt0) REVERT: A 1307 GLU cc_start: 0.7345 (OUTLIER) cc_final: 0.6974 (pp20) REVERT: A 1311 LYS cc_start: 0.7427 (mttt) cc_final: 0.7093 (mtpp) REVERT: A 1321 MET cc_start: 0.7407 (ttm) cc_final: 0.7135 (mtp) REVERT: A 1330 LYS cc_start: 0.7425 (mttt) cc_final: 0.6678 (mttm) REVERT: A 1366 ARG cc_start: 0.7513 (mtm-85) cc_final: 0.7212 (mtm-85) REVERT: A 1495 PHE cc_start: 0.7554 (m-80) cc_final: 0.7330 (m-80) REVERT: A 1499 ARG cc_start: 0.6600 (tmt-80) cc_final: 0.5434 (tpp-160) REVERT: A 1515 LYS cc_start: 0.7830 (mttt) cc_final: 0.7525 (mttm) REVERT: A 1533 ASP cc_start: 0.8069 (m-30) cc_final: 0.7721 (m-30) REVERT: A 1535 LYS cc_start: 0.7270 (ttpt) cc_final: 0.6913 (mmmt) REVERT: A 1574 PHE cc_start: 0.7831 (p90) cc_final: 0.7566 (p90) REVERT: A 1581 PHE cc_start: 0.7677 (t80) cc_final: 0.7158 (t80) REVERT: A 1585 MET cc_start: 0.7525 (mmp) cc_final: 0.7084 (tpp) REVERT: A 1600 GLN cc_start: 0.6990 (mm-40) cc_final: 0.6735 (mm-40) REVERT: A 1662 VAL cc_start: 0.8109 (t) cc_final: 0.7822 (t) REVERT: A 1683 LYS cc_start: 0.7818 (ttpp) cc_final: 0.7303 (ttmm) REVERT: A 1689 ARG cc_start: 0.7786 (mtm180) cc_final: 0.7219 (mtp85) REVERT: A 1700 ASP cc_start: 0.7793 (m-30) cc_final: 0.7359 (m-30) REVERT: A 1750 ARG cc_start: 0.7336 (ttm-80) cc_final: 0.6861 (ttm-80) REVERT: A 1774 MET cc_start: 0.7885 (ttm) cc_final: 0.7669 (ttm) REVERT: A 1784 TYR cc_start: 0.8370 (p90) cc_final: 0.8156 (p90) REVERT: A 1807 LYS cc_start: 0.7983 (tppt) cc_final: 0.7643 (tppt) REVERT: A 1821 LYS cc_start: 0.6904 (mttm) cc_final: 0.6523 (tmtt) REVERT: A 1824 GLN cc_start: 0.7366 (mt0) cc_final: 0.6989 (mt0) REVERT: A 1827 GLN cc_start: 0.7281 (tt0) cc_final: 0.6882 (pt0) REVERT: A 1948 MET cc_start: 0.6400 (mmp) cc_final: 0.5912 (mmm) REVERT: A 2025 ILE cc_start: 0.8375 (mm) cc_final: 0.8141 (mp) REVERT: A 2362 MET cc_start: 0.8583 (pmm) cc_final: 0.8382 (pmm) REVERT: B 517 MET cc_start: 0.2506 (mmt) cc_final: 0.2131 (mmt) REVERT: B 757 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8673 (pp) REVERT: B 1139 MET cc_start: 0.2850 (OUTLIER) cc_final: 0.2518 (tmt) REVERT: B 1216 MET cc_start: 0.7639 (tpp) cc_final: 0.7327 (tpp) REVERT: B 1242 MET cc_start: 0.8456 (mmm) cc_final: 0.8207 (tpt) REVERT: B 1439 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9048 (pp) REVERT: B 1566 MET cc_start: 0.8500 (OUTLIER) cc_final: 0.8094 (ptp) REVERT: B 1609 MET cc_start: 0.7732 (mpp) cc_final: 0.7527 (mpp) REVERT: B 1706 MET cc_start: 0.8567 (mpt) cc_final: 0.8200 (mmp) REVERT: B 1721 LEU cc_start: 0.9701 (OUTLIER) cc_final: 0.9428 (tm) REVERT: B 1727 ASN cc_start: 0.7054 (OUTLIER) cc_final: 0.6819 (m110) REVERT: B 1930 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8756 (tm) REVERT: B 2002 ASN cc_start: 0.8813 (m-40) cc_final: 0.8427 (t0) REVERT: B 2003 LYS cc_start: 0.9507 (tttt) cc_final: 0.9302 (tmmt) REVERT: B 2163 LYS cc_start: 0.7410 (mptt) cc_final: 0.7118 (mmpt) REVERT: C 82 ASN cc_start: 0.8132 (m-40) cc_final: 0.7689 (m-40) REVERT: C 84 GLN cc_start: 0.8058 (mt0) cc_final: 0.7672 (mt0) REVERT: C 97 ARG cc_start: 0.6988 (mtt180) cc_final: 0.6408 (mtt180) REVERT: C 115 LYS cc_start: 0.8051 (mmtt) cc_final: 0.7799 (mmtm) REVERT: C 119 ASN cc_start: 0.8424 (t0) cc_final: 0.8113 (t0) REVERT: C 159 LYS cc_start: 0.8284 (mttt) cc_final: 0.7857 (mttm) REVERT: C 166 LYS cc_start: 0.7725 (mmtt) cc_final: 0.7232 (ttmt) REVERT: C 182 LYS cc_start: 0.7387 (tptp) cc_final: 0.6849 (mmmm) REVERT: C 209 MET cc_start: 0.8686 (ttp) cc_final: 0.8415 (ttm) REVERT: C 233 ASP cc_start: 0.7838 (m-30) cc_final: 0.7578 (m-30) REVERT: C 243 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7256 (pm20) REVERT: C 254 LYS cc_start: 0.7842 (mttt) cc_final: 0.7123 (mmtp) REVERT: C 258 LYS cc_start: 0.8366 (tttt) cc_final: 0.7994 (ttmm) REVERT: C 270 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8354 (mp) REVERT: C 309 ASN cc_start: 0.8328 (p0) cc_final: 0.8105 (p0) REVERT: C 310 ASN cc_start: 0.7630 (m-40) cc_final: 0.7207 (m-40) REVERT: C 340 LYS cc_start: 0.7914 (mmtt) cc_final: 0.7532 (mmmm) REVERT: C 343 ASP cc_start: 0.7674 (m-30) cc_final: 0.7474 (m-30) REVERT: C 351 SER cc_start: 0.8530 (m) cc_final: 0.7989 (t) REVERT: C 356 LYS cc_start: 0.8684 (mtmt) cc_final: 0.8325 (mtpp) REVERT: C 362 LYS cc_start: 0.8063 (mttt) cc_final: 0.7713 (tppp) REVERT: C 398 ASN cc_start: 0.7620 (m-40) cc_final: 0.6933 (m-40) REVERT: C 437 ASP cc_start: 0.8066 (t0) cc_final: 0.7660 (t0) REVERT: C 441 ARG cc_start: 0.7460 (mmm160) cc_final: 0.6990 (mmm160) REVERT: C 494 LYS cc_start: 0.8453 (mmtp) cc_final: 0.7794 (mtmm) REVERT: C 512 LYS cc_start: 0.8011 (OUTLIER) cc_final: 0.7761 (tttp) REVERT: C 533 GLU cc_start: 0.6501 (OUTLIER) cc_final: 0.4331 (tt0) REVERT: C 541 GLU cc_start: 0.7734 (tp30) cc_final: 0.7464 (tp30) REVERT: C 555 GLU cc_start: 0.7544 (mp0) cc_final: 0.7305 (mp0) REVERT: C 558 LYS cc_start: 0.8398 (tttt) cc_final: 0.8160 (tttm) REVERT: C 596 ASP cc_start: 0.8500 (t0) cc_final: 0.8189 (t0) REVERT: C 600 GLU cc_start: 0.7789 (tt0) cc_final: 0.7514 (tp30) REVERT: C 613 ARG cc_start: 0.7647 (ttp-170) cc_final: 0.7274 (tmm-80) REVERT: C 624 LYS cc_start: 0.7326 (mttt) cc_final: 0.7036 (mtmm) REVERT: C 665 LYS cc_start: 0.7998 (mtpp) cc_final: 0.7560 (mttp) REVERT: C 669 LYS cc_start: 0.8226 (mtmt) cc_final: 0.7994 (mtmm) REVERT: C 713 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7481 (tm-30) REVERT: C 721 GLN cc_start: 0.8099 (tp40) cc_final: 0.7553 (tp40) REVERT: C 722 ASP cc_start: 0.7416 (m-30) cc_final: 0.7180 (t0) REVERT: C 725 ARG cc_start: 0.7270 (OUTLIER) cc_final: 0.6614 (mtm-85) REVERT: C 766 TRP cc_start: 0.7678 (OUTLIER) cc_final: 0.7395 (m100) REVERT: C 770 ASN cc_start: 0.8717 (m-40) cc_final: 0.8440 (m110) REVERT: C 804 LYS cc_start: 0.7616 (ttmm) cc_final: 0.7314 (ttmm) REVERT: C 842 MET cc_start: 0.8529 (tpt) cc_final: 0.8255 (tpt) REVERT: C 881 LYS cc_start: 0.8414 (mtpp) cc_final: 0.7978 (mmmm) REVERT: C 890 LYS cc_start: 0.8031 (tttt) cc_final: 0.7663 (tppp) REVERT: C 910 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7430 (mm-30) REVERT: C 953 LYS cc_start: 0.8369 (mmtt) cc_final: 0.8064 (mmmm) REVERT: C 955 LYS cc_start: 0.8179 (mmmm) cc_final: 0.7892 (mtpt) REVERT: C 973 ARG cc_start: 0.7721 (ttp80) cc_final: 0.7265 (ttm110) REVERT: D 21 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6813 (mm-30) REVERT: D 36 LYS cc_start: 0.7134 (pttt) cc_final: 0.6733 (ptmt) REVERT: D 45 THR cc_start: 0.7979 (m) cc_final: 0.7136 (p) REVERT: D 56 GLU cc_start: 0.6983 (tt0) cc_final: 0.6065 (tp30) REVERT: D 67 LYS cc_start: 0.6680 (mmtp) cc_final: 0.6261 (mptt) REVERT: D 69 GLU cc_start: 0.6263 (mt-10) cc_final: 0.5646 (mt-10) REVERT: D 70 LEU cc_start: 0.7476 (tp) cc_final: 0.7046 (tp) REVERT: D 134 ILE cc_start: 0.7100 (OUTLIER) cc_final: 0.6707 (tt) REVERT: D 143 ARG cc_start: 0.6514 (mtm-85) cc_final: 0.6059 (mmm-85) REVERT: D 163 MET cc_start: 0.8224 (mmt) cc_final: 0.7907 (mmt) REVERT: D 185 ASN cc_start: 0.6343 (m-40) cc_final: 0.6039 (m110) REVERT: D 193 MET cc_start: 0.6479 (ttp) cc_final: 0.5810 (mtp) REVERT: D 199 MET cc_start: 0.5354 (tmm) cc_final: 0.5111 (tmm) REVERT: F 35 GLN cc_start: 0.6311 (OUTLIER) cc_final: 0.6024 (mt0) REVERT: G 17 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6880 (mt-10) REVERT: G 21 GLU cc_start: 0.7312 (pt0) cc_final: 0.6803 (pt0) REVERT: G 22 SER cc_start: 0.8583 (t) cc_final: 0.8271 (p) REVERT: G 33 GLN cc_start: 0.7597 (mt0) cc_final: 0.7063 (mt0) REVERT: G 43 SER cc_start: 0.7077 (t) cc_final: 0.5686 (p) REVERT: G 46 GLU cc_start: 0.7229 (pt0) cc_final: 0.6618 (pt0) REVERT: G 52 ARG cc_start: 0.5739 (mtm-85) cc_final: 0.5176 (ttm-80) REVERT: G 227 LYS cc_start: 0.7288 (tppt) cc_final: 0.6333 (tppp) REVERT: G 230 MET cc_start: 0.6175 (tmm) cc_final: 0.5949 (tmm) REVERT: H 13 PHE cc_start: 0.7607 (t80) cc_final: 0.7280 (t80) REVERT: H 22 ARG cc_start: 0.7272 (ttt180) cc_final: 0.6546 (tmm-80) REVERT: H 39 GLU cc_start: 0.7963 (tt0) cc_final: 0.7607 (pp20) REVERT: H 42 ARG cc_start: 0.8214 (mtm180) cc_final: 0.7286 (ttp80) REVERT: H 94 LEU cc_start: 0.9173 (tp) cc_final: 0.8905 (tp) REVERT: H 96 LYS cc_start: 0.7359 (mttt) cc_final: 0.7008 (mtpm) REVERT: H 105 GLN cc_start: 0.7976 (mm110) cc_final: 0.7222 (mm-40) REVERT: H 108 ARG cc_start: 0.6893 (OUTLIER) cc_final: 0.6048 (mtm-85) REVERT: H 133 ILE cc_start: 0.9059 (mm) cc_final: 0.8719 (pt) REVERT: H 149 ARG cc_start: 0.7702 (ttp-170) cc_final: 0.6881 (ttm110) REVERT: H 156 LYS cc_start: 0.8460 (tttt) cc_final: 0.8205 (ttpp) REVERT: H 157 ILE cc_start: 0.8510 (mm) cc_final: 0.8018 (tp) REVERT: H 161 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8468 (tptm) REVERT: H 167 LYS cc_start: 0.7799 (ttmt) cc_final: 0.7554 (tttt) REVERT: H 176 LYS cc_start: 0.8283 (OUTLIER) cc_final: 0.8013 (tmtm) REVERT: H 184 GLN cc_start: 0.8675 (mm110) cc_final: 0.8422 (mm-40) REVERT: H 225 HIS cc_start: 0.6600 (m-70) cc_final: 0.6177 (m-70) REVERT: H 231 ASP cc_start: 0.6414 (p0) cc_final: 0.5962 (p0) REVERT: H 251 LEU cc_start: 0.8501 (tp) cc_final: 0.8237 (tm) REVERT: H 263 LEU cc_start: 0.5540 (OUTLIER) cc_final: 0.4508 (tt) REVERT: H 294 LYS cc_start: 0.7714 (ttpt) cc_final: 0.7477 (tttt) REVERT: H 314 LYS cc_start: 0.7547 (tptp) cc_final: 0.7102 (tppt) REVERT: H 316 LYS cc_start: 0.7745 (mtpt) cc_final: 0.7109 (mtmm) REVERT: H 324 SER cc_start: 0.8234 (m) cc_final: 0.7734 (p) REVERT: H 331 LYS cc_start: 0.7386 (mttt) cc_final: 0.6488 (mptt) REVERT: H 355 ARG cc_start: 0.7135 (ptt90) cc_final: 0.6382 (ttp80) REVERT: H 358 GLN cc_start: 0.6874 (tt0) cc_final: 0.6583 (tt0) REVERT: H 366 GLU cc_start: 0.6474 (mt-10) cc_final: 0.5955 (mt-10) REVERT: H 403 LYS cc_start: 0.7366 (mttt) cc_final: 0.6723 (mmtt) REVERT: H 406 LYS cc_start: 0.6994 (mttt) cc_final: 0.6236 (mptt) REVERT: H 415 GLN cc_start: 0.6772 (OUTLIER) cc_final: 0.6257 (mt0) REVERT: H 425 GLN cc_start: 0.6473 (tt0) cc_final: 0.6004 (tt0) REVERT: H 435 GLU cc_start: 0.6921 (tp30) cc_final: 0.6324 (tp30) REVERT: H 448 MET cc_start: 0.7697 (ptt) cc_final: 0.7170 (ptp) REVERT: J 117 LYS cc_start: 0.7025 (mmtp) cc_final: 0.6512 (tppp) REVERT: J 130 LYS cc_start: 0.7629 (pttt) cc_final: 0.7219 (ptpp) REVERT: J 139 LEU cc_start: 0.8029 (mt) cc_final: 0.7682 (mm) REVERT: J 152 ASN cc_start: 0.8185 (t0) cc_final: 0.7830 (t0) REVERT: J 153 GLU cc_start: 0.7579 (mm-30) cc_final: 0.7315 (mm-30) REVERT: J 175 LYS cc_start: 0.8296 (mtpt) cc_final: 0.7739 (mtpp) REVERT: J 231 SER cc_start: 0.8801 (t) cc_final: 0.8535 (t) REVERT: J 266 LYS cc_start: 0.8459 (OUTLIER) cc_final: 0.7978 (mmtm) REVERT: J 280 GLN cc_start: 0.8272 (mt0) cc_final: 0.7454 (mt0) REVERT: J 299 LYS cc_start: 0.7226 (mmmt) cc_final: 0.6666 (mmtt) REVERT: J 301 MET cc_start: 0.6976 (mmm) cc_final: 0.6705 (tmm) REVERT: J 302 LYS cc_start: 0.7592 (tptt) cc_final: 0.7307 (tptt) REVERT: J 379 LYS cc_start: 0.7977 (mttp) cc_final: 0.7604 (mmmt) REVERT: J 396 LEU cc_start: 0.7637 (mt) cc_final: 0.6799 (mt) REVERT: J 399 GLU cc_start: 0.7067 (mt-10) cc_final: 0.6587 (mt-10) REVERT: J 418 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7156 (mt-10) REVERT: J 427 LYS cc_start: 0.7446 (pttt) cc_final: 0.6638 (ptmm) REVERT: J 443 ASN cc_start: 0.7800 (t0) cc_final: 0.6849 (p0) REVERT: K 39 LYS cc_start: 0.7489 (ptpp) cc_final: 0.7195 (ptpp) REVERT: K 48 GLN cc_start: 0.7883 (pt0) cc_final: 0.7563 (pt0) REVERT: K 60 LYS cc_start: 0.7566 (mttt) cc_final: 0.7251 (mtmm) REVERT: K 64 GLN cc_start: 0.6670 (mt0) cc_final: 0.6009 (pp30) REVERT: K 65 GLU cc_start: 0.6986 (pp20) cc_final: 0.6539 (pp20) REVERT: K 105 LEU cc_start: 0.6885 (mt) cc_final: 0.6596 (tt) REVERT: K 125 ARG cc_start: 0.6860 (ttp-110) cc_final: 0.6573 (ttp-170) REVERT: K 162 GLU cc_start: 0.6625 (mp0) cc_final: 0.6262 (mp0) REVERT: K 164 LYS cc_start: 0.7414 (ttmt) cc_final: 0.6718 (ttmm) REVERT: K 173 LYS cc_start: 0.8123 (mmtt) cc_final: 0.7731 (mmtm) REVERT: K 202 MET cc_start: 0.6512 (ttt) cc_final: 0.5606 (tmt) REVERT: K 203 LYS cc_start: 0.6739 (mtpp) cc_final: 0.6417 (mtpp) REVERT: K 210 ASN cc_start: 0.6862 (m-40) cc_final: 0.6533 (m110) REVERT: L 5 LYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7321 (tptp) REVERT: L 7 ARG cc_start: 0.7760 (mtp85) cc_final: 0.7548 (mtm180) REVERT: L 10 LYS cc_start: 0.8164 (mtmm) cc_final: 0.7955 (mtpp) REVERT: L 27 GLU cc_start: 0.6963 (mt-10) cc_final: 0.6696 (mt-10) REVERT: L 51 GLU cc_start: 0.7239 (tp30) cc_final: 0.6984 (tp30) REVERT: L 70 ARG cc_start: 0.6716 (mmp80) cc_final: 0.6286 (mmm-85) REVERT: L 83 LYS cc_start: 0.8029 (tppt) cc_final: 0.7424 (tppp) REVERT: L 84 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7549 (mm-30) REVERT: L 107 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.6944 (ttm170) REVERT: L 110 GLN cc_start: 0.8199 (tp40) cc_final: 0.7673 (tp-100) REVERT: L 112 ASN cc_start: 0.8194 (p0) cc_final: 0.7575 (p0) REVERT: L 116 ASN cc_start: 0.7760 (m-40) cc_final: 0.7471 (m-40) REVERT: M 5 ARG cc_start: 0.7495 (mpp80) cc_final: 0.7048 (mmt90) REVERT: M 10 LYS cc_start: 0.7422 (tptt) cc_final: 0.6885 (tppp) REVERT: M 17 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7148 (tm-30) REVERT: M 54 GLN cc_start: 0.7362 (mt0) cc_final: 0.6768 (mp10) REVERT: M 61 LYS cc_start: 0.7808 (mtmt) cc_final: 0.6772 (mmmt) REVERT: M 101 LYS cc_start: 0.7661 (mttt) cc_final: 0.7411 (mttp) REVERT: M 107 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7387 (mm-30) REVERT: M 133 LYS cc_start: 0.8115 (ttpt) cc_final: 0.7642 (ttmm) REVERT: M 169 ASP cc_start: 0.7788 (m-30) cc_final: 0.7425 (m-30) REVERT: M 174 ARG cc_start: 0.7449 (OUTLIER) cc_final: 0.6946 (ttt90) REVERT: M 177 GLU cc_start: 0.7211 (tt0) cc_final: 0.6720 (tt0) REVERT: M 210 LYS cc_start: 0.8408 (mtpt) cc_final: 0.8156 (mmmm) REVERT: M 211 GLU cc_start: 0.8136 (mp0) cc_final: 0.7647 (mp0) REVERT: M 228 GLU cc_start: 0.6967 (pm20) cc_final: 0.6693 (pm20) REVERT: M 229 ASP cc_start: 0.6273 (t0) cc_final: 0.5891 (t0) REVERT: M 235 GLN cc_start: 0.6832 (mt0) cc_final: 0.6425 (mt0) REVERT: M 239 GLN cc_start: 0.5658 (mm-40) cc_final: 0.5238 (mm-40) REVERT: M 240 GLU cc_start: 0.6651 (mt-10) cc_final: 0.6231 (mm-30) REVERT: M 249 MET cc_start: 0.6925 (tpp) cc_final: 0.6195 (tpp) REVERT: N 20 GLU cc_start: 0.7325 (mm-30) cc_final: 0.7054 (mm-30) REVERT: N 24 ARG cc_start: 0.7229 (ttm-80) cc_final: 0.6814 (ttt180) REVERT: N 50 LYS cc_start: 0.7070 (mtpp) cc_final: 0.6740 (mmmm) REVERT: N 63 ARG cc_start: 0.6962 (ptp90) cc_final: 0.6527 (ptp-170) REVERT: N 79 ARG cc_start: 0.7381 (ttt90) cc_final: 0.6658 (ttp-170) REVERT: N 102 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6541 (mp0) REVERT: N 105 LYS cc_start: 0.7664 (mttt) cc_final: 0.6787 (mmtm) REVERT: N 128 ASP cc_start: 0.5149 (p0) cc_final: 0.4698 (p0) REVERT: N 131 GLU cc_start: 0.6611 (mm-30) cc_final: 0.6191 (mt-10) REVERT: N 134 ASN cc_start: 0.6885 (m-40) cc_final: 0.6624 (t0) REVERT: N 138 LYS cc_start: 0.6794 (mtmt) cc_final: 0.6494 (mtmm) REVERT: N 209 ASN cc_start: 0.7536 (t0) cc_final: 0.6824 (t0) REVERT: N 213 SER cc_start: 0.8290 (t) cc_final: 0.7942 (p) REVERT: N 218 LYS cc_start: 0.6458 (mttt) cc_final: 0.6232 (mmtp) REVERT: N 247 LYS cc_start: 0.7085 (mtpt) cc_final: 0.6531 (mtmm) REVERT: N 315 SER cc_start: 0.6940 (m) cc_final: 0.6578 (p) REVERT: O 19 GLN cc_start: 0.6792 (mt0) cc_final: 0.6262 (mm-40) REVERT: O 41 GLN cc_start: 0.7286 (pt0) cc_final: 0.6686 (pm20) REVERT: O 61 ASN cc_start: 0.7770 (t0) cc_final: 0.7477 (t0) REVERT: O 79 GLU cc_start: 0.7439 (mt-10) cc_final: 0.6826 (mm-30) REVERT: O 100 GLU cc_start: 0.6790 (mm-30) cc_final: 0.5911 (mm-30) REVERT: O 154 GLU cc_start: 0.6024 (mm-30) cc_final: 0.4539 (tp30) REVERT: O 156 ARG cc_start: 0.4177 (mmt180) cc_final: 0.3639 (mmt180) REVERT: O 178 GLU cc_start: 0.6310 (mm-30) cc_final: 0.6022 (tp30) REVERT: O 186 GLN cc_start: 0.6908 (tp40) cc_final: 0.6575 (tp-100) REVERT: O 187 LYS cc_start: 0.6879 (mtmt) cc_final: 0.6132 (mtmt) REVERT: O 190 GLU cc_start: 0.6715 (mm-30) cc_final: 0.6245 (pt0) REVERT: O 193 GLN cc_start: 0.7160 (tp-100) cc_final: 0.6830 (tp-100) REVERT: O 206 LYS cc_start: 0.7491 (tttp) cc_final: 0.7101 (mmmm) REVERT: O 239 LYS cc_start: 0.6679 (ttmt) cc_final: 0.6387 (ttmm) REVERT: O 247 LYS cc_start: 0.5945 (ttmm) cc_final: 0.5581 (tppp) REVERT: O 251 LYS cc_start: 0.6368 (OUTLIER) cc_final: 0.6128 (tmtt) REVERT: O 495 MET cc_start: 0.7292 (ptp) cc_final: 0.6205 (pp-130) REVERT: P 129 LYS cc_start: 0.7089 (mptt) cc_final: 0.6721 (mmmm) REVERT: P 131 THR cc_start: 0.7710 (m) cc_final: 0.7128 (p) REVERT: P 159 ASP cc_start: 0.6651 (t0) cc_final: 0.6393 (t0) REVERT: P 168 GLU cc_start: 0.6758 (tp30) cc_final: 0.6385 (tp30) REVERT: P 169 PHE cc_start: 0.8046 (t80) cc_final: 0.7661 (t80) REVERT: P 172 LYS cc_start: 0.7004 (tppt) cc_final: 0.6302 (tppt) REVERT: Q 508 MET cc_start: 0.6367 (ptp) cc_final: 0.5902 (ppp) REVERT: Q 570 MET cc_start: 0.5320 (ppp) cc_final: 0.4837 (ppp) REVERT: Q 958 MET cc_start: 0.4529 (ttp) cc_final: 0.3720 (tpt) REVERT: R 74 GLU cc_start: 0.7982 (mm-30) cc_final: 0.6617 (mp0) REVERT: S 50 LYS cc_start: 0.7482 (mmmt) cc_final: 0.7214 (mmmt) REVERT: S 53 GLU cc_start: 0.6998 (tt0) cc_final: 0.6469 (tp30) REVERT: S 73 GLN cc_start: 0.7151 (tp-100) cc_final: 0.6760 (tp-100) REVERT: S 77 GLU cc_start: 0.6807 (mt-10) cc_final: 0.6386 (mt-10) REVERT: S 113 LYS cc_start: 0.7702 (mtpt) cc_final: 0.7221 (mttp) REVERT: S 180 LYS cc_start: 0.8370 (mtmm) cc_final: 0.7728 (mttm) REVERT: S 191 LYS cc_start: 0.8269 (OUTLIER) cc_final: 0.7910 (mtpp) REVERT: S 236 GLN cc_start: 0.8072 (tp40) cc_final: 0.7753 (tp40) REVERT: S 267 TYR cc_start: 0.8142 (m-80) cc_final: 0.7373 (m-80) REVERT: S 315 ASN cc_start: 0.7993 (t0) cc_final: 0.7690 (t0) REVERT: S 339 MET cc_start: 0.6470 (tpt) cc_final: 0.6267 (tpt) REVERT: S 390 ARG cc_start: 0.5532 (tpt-90) cc_final: 0.5180 (ttt180) REVERT: S 409 MET cc_start: 0.6454 (OUTLIER) cc_final: 0.5993 (mmt) REVERT: T 304 PHE cc_start: 0.7624 (t80) cc_final: 0.7411 (t80) REVERT: T 306 ILE cc_start: 0.8597 (mt) cc_final: 0.8302 (mt) REVERT: T 316 ARG cc_start: 0.7738 (mmt180) cc_final: 0.7530 (mmt180) REVERT: T 324 ASP cc_start: 0.7284 (t70) cc_final: 0.6610 (t0) REVERT: T 382 MET cc_start: 0.7641 (mmt) cc_final: 0.7342 (mmp) REVERT: T 456 LEU cc_start: 0.7681 (OUTLIER) cc_final: 0.7441 (mm) REVERT: T 705 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7968 (mtt180) REVERT: W 3 PHE cc_start: 0.7552 (OUTLIER) cc_final: 0.6671 (t80) REVERT: W 30 ILE cc_start: 0.8676 (OUTLIER) cc_final: 0.8360 (mp) REVERT: W 65 ILE cc_start: 0.8498 (tt) cc_final: 0.8190 (tt) REVERT: W 92 ARG cc_start: 0.7470 (ptp90) cc_final: 0.7027 (ptp-110) REVERT: W 118 ARG cc_start: 0.8206 (ttm-80) cc_final: 0.7815 (ttm170) REVERT: W 125 LYS cc_start: 0.7488 (mtpt) cc_final: 0.7176 (mtmm) REVERT: W 226 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7436 (mp0) REVERT: Y 66 LYS cc_start: 0.8416 (ttmt) cc_final: 0.7807 (tmtt) REVERT: b 11 ARG cc_start: 0.5903 (OUTLIER) cc_final: 0.5292 (mpt180) REVERT: b 17 ASP cc_start: 0.8129 (m-30) cc_final: 0.7824 (t70) REVERT: b 21 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.7139 (ptp-170) REVERT: b 26 ASP cc_start: 0.7757 (p0) cc_final: 0.7066 (p0) REVERT: b 28 ARG cc_start: 0.7551 (mpt-90) cc_final: 0.6772 (mpp80) REVERT: b 41 MET cc_start: 0.8267 (ttp) cc_final: 0.7882 (ttp) REVERT: b 50 GLU cc_start: 0.7989 (tt0) cc_final: 0.7420 (tt0) REVERT: b 52 ARG cc_start: 0.7844 (ttp80) cc_final: 0.6421 (ptp-110) REVERT: b 78 GLU cc_start: 0.7107 (tt0) cc_final: 0.6356 (pp20) REVERT: b 79 LYS cc_start: 0.8365 (pptt) cc_final: 0.8047 (pptt) REVERT: b 82 LEU cc_start: 0.7833 (mm) cc_final: 0.7544 (mm) REVERT: b 93 LEU cc_start: 0.7921 (tp) cc_final: 0.7324 (mt) REVERT: d 45 ARG cc_start: 0.6926 (ttm-80) cc_final: 0.6705 (mmm-85) REVERT: e 23 GLN cc_start: 0.7665 (pt0) cc_final: 0.7437 (pt0) REVERT: e 38 ARG cc_start: 0.7289 (ttm110) cc_final: 0.6999 (ttm170) REVERT: e 50 MET cc_start: 0.8109 (ttt) cc_final: 0.7714 (ttt) REVERT: f 39 ARG cc_start: 0.5335 (mtt180) cc_final: 0.5011 (mmt90) REVERT: f 54 ASN cc_start: 0.7749 (t0) cc_final: 0.7524 (p0) REVERT: g 9 LYS cc_start: 0.8416 (tmtt) cc_final: 0.8110 (tmtt) REVERT: g 11 MET cc_start: 0.7141 (tpp) cc_final: 0.6768 (tpp) REVERT: g 34 ILE cc_start: 0.8152 (mm) cc_final: 0.7943 (tp) REVERT: g 44 MET cc_start: 0.6120 (tpp) cc_final: 0.5745 (tpt) REVERT: g 70 SER cc_start: 0.8115 (OUTLIER) cc_final: 0.7813 (t) REVERT: h 82 LEU cc_start: 0.7648 (OUTLIER) cc_final: 0.7313 (mm) REVERT: h 94 GLN cc_start: 0.7249 (mm110) cc_final: 0.6979 (mm-40) REVERT: j 26 PHE cc_start: 0.7687 (m-80) cc_final: 0.7443 (m-80) REVERT: j 32 SER cc_start: 0.7771 (OUTLIER) cc_final: 0.7416 (m) REVERT: j 71 ASN cc_start: 0.7634 (t0) cc_final: 0.7160 (m-40) REVERT: j 76 TRP cc_start: 0.7181 (p90) cc_final: 0.6974 (p-90) REVERT: m 27 LYS cc_start: 0.7285 (mtpt) cc_final: 0.6981 (mmmm) REVERT: m 70 GLU cc_start: 0.7258 (mt-10) cc_final: 0.6971 (mt-10) REVERT: n 57 THR cc_start: 0.8283 (t) cc_final: 0.8046 (p) REVERT: o 58 ARG cc_start: 0.6859 (mtm110) cc_final: 0.6558 (mtm-85) REVERT: o 153 LYS cc_start: 0.4400 (OUTLIER) cc_final: 0.4072 (ptmm) REVERT: o 185 HIS cc_start: 0.3779 (OUTLIER) cc_final: 0.3515 (m-70) REVERT: o 276 ASP cc_start: 0.0440 (t0) cc_final: 0.0206 (t0) REVERT: o 385 TYR cc_start: 0.5420 (m-80) cc_final: 0.5122 (m-80) REVERT: r 53 ASN cc_start: 0.7346 (m110) cc_final: 0.7089 (m-40) REVERT: t 1 MET cc_start: -0.0550 (OUTLIER) cc_final: -0.2947 (mtt) REVERT: u 48 GLU cc_start: 0.4092 (pm20) cc_final: 0.3584 (pm20) REVERT: v 30 GLN cc_start: -0.0093 (OUTLIER) cc_final: -0.0862 (pt0) REVERT: v 85 GLN cc_start: 0.7470 (tt0) cc_final: 0.6931 (tp40) REVERT: y 99 GLN cc_start: 0.7752 (mm-40) cc_final: 0.6878 (mm-40) REVERT: y 174 LYS cc_start: 0.6968 (mtpp) cc_final: 0.6697 (mtmt) REVERT: y 175 ARG cc_start: 0.7069 (mtt180) cc_final: 0.6649 (mtp85) REVERT: y 183 MET cc_start: 0.6337 (mtm) cc_final: 0.5984 (mtp) outliers start: 435 outliers final: 258 residues processed: 2269 average time/residue: 1.7491 time to fit residues: 5576.8961 Evaluate side-chains 2306 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1996 time to evaluate : 8.692 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 293 VAL Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 769 MET Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 987 LEU Chi-restraints excluded: chain A residue 1042 SER Chi-restraints excluded: chain A residue 1064 THR Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1334 LYS Chi-restraints excluded: chain A residue 1411 ASP Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1660 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1712 SER Chi-restraints excluded: chain A residue 1713 LYS Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2010 LEU Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2031 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain A residue 2048 TRP Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1139 MET Chi-restraints excluded: chain B residue 1439 LEU Chi-restraints excluded: chain B residue 1472 ILE Chi-restraints excluded: chain B residue 1566 MET Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1721 LEU Chi-restraints excluded: chain B residue 1727 ASN Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 402 SER Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 475 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 514 GLN Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 619 LEU Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 725 ARG Chi-restraints excluded: chain C residue 766 TRP Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 862 TYR Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 134 ILE Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 21 LYS Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 108 ARG Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 415 GLN Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 213 LYS Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 266 LYS Chi-restraints excluded: chain J residue 333 SER Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 46 LYS Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain K residue 112 ILE Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 75 LYS Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 28 LEU Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 119 ASP Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 101 THR Chi-restraints excluded: chain N residue 108 MET Chi-restraints excluded: chain N residue 310 ILE Chi-restraints excluded: chain O residue 50 LEU Chi-restraints excluded: chain O residue 89 ASP Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 182 ILE Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain O residue 209 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain O residue 251 LYS Chi-restraints excluded: chain P residue 160 MET Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 893 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 63 LEU Chi-restraints excluded: chain S residue 144 GLU Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 302 SER Chi-restraints excluded: chain S residue 312 ILE Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 402 THR Chi-restraints excluded: chain S residue 405 LYS Chi-restraints excluded: chain S residue 406 ILE Chi-restraints excluded: chain S residue 409 MET Chi-restraints excluded: chain T residue 319 LEU Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 399 VAL Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 456 LEU Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 612 ILE Chi-restraints excluded: chain T residue 625 ILE Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 705 ARG Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 720 LEU Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 739 SER Chi-restraints excluded: chain T residue 765 LEU Chi-restraints excluded: chain W residue 3 PHE Chi-restraints excluded: chain W residue 8 VAL Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 30 ILE Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 135 CYS Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 203 VAL Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain Y residue 24 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 104 SER Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 21 ARG Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain b residue 81 VAL Chi-restraints excluded: chain d residue 34 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 73 VAL Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain e residue 14 ILE Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain g residue 7 LEU Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 46 ILE Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 17 ILE Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 94 LEU Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 39 ILE Chi-restraints excluded: chain l residue 52 LEU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 85 ILE Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 92 SER Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 29 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 47 ASN Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 81 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain v residue 15 LEU Chi-restraints excluded: chain v residue 30 GLN Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 457 TRP Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 207 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1179 optimal weight: 20.0000 chunk 137 optimal weight: 6.9990 chunk 696 optimal weight: 0.9980 chunk 893 optimal weight: 0.5980 chunk 691 optimal weight: 3.9990 chunk 1029 optimal weight: 10.0000 chunk 682 optimal weight: 3.9990 chunk 1218 optimal weight: 10.0000 chunk 762 optimal weight: 6.9990 chunk 742 optimal weight: 0.0670 chunk 562 optimal weight: 1.9990 overall best weight: 1.5322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 864 GLN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1538 ASN ** A1548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1618 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 444 GLN C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 GLN ** H 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN L 128 GLN L 139 GLN M 147 ASN N 72 GLN N 244 HIS ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN Z 13 GLN b 33 GLN b 91 GLN k 74 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6328 moved from start: 0.3464 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 112280 Z= 0.248 Angle : 0.612 15.402 154436 Z= 0.312 Chirality : 0.043 0.406 17997 Planarity : 0.004 0.078 17650 Dihedral : 15.863 174.838 21593 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 3.66 % Allowed : 18.05 % Favored : 78.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.95 (0.08), residues: 11940 helix: 1.44 (0.07), residues: 5507 sheet: -0.11 (0.12), residues: 1713 loop : 0.09 (0.09), residues: 4720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP w 88 HIS 0.008 0.001 HIS B1102 PHE 0.037 0.002 PHE J 97 TYR 0.032 0.001 TYR T 274 ARG 0.017 0.000 ARG T 335 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2440 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2056 time to evaluate : 8.527 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: A 152 LYS cc_start: 0.7866 (tttp) cc_final: 0.7367 (ttmt) REVERT: A 187 LYS cc_start: 0.8311 (tttm) cc_final: 0.7929 (tttt) REVERT: A 231 ARG cc_start: 0.7239 (OUTLIER) cc_final: 0.6338 (ttm170) REVERT: A 253 GLN cc_start: 0.7907 (mt0) cc_final: 0.7627 (mt0) REVERT: A 274 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7672 (pp20) REVERT: A 277 LYS cc_start: 0.8033 (tttm) cc_final: 0.7505 (tttp) REVERT: A 291 LYS cc_start: 0.8243 (pttt) cc_final: 0.7911 (mtmt) REVERT: A 292 LYS cc_start: 0.8292 (mmtt) cc_final: 0.7938 (mmmm) REVERT: A 304 ASP cc_start: 0.6905 (p0) cc_final: 0.6350 (p0) REVERT: A 307 GLU cc_start: 0.7343 (mt-10) cc_final: 0.6765 (mt-10) REVERT: A 325 LYS cc_start: 0.8563 (mtpp) cc_final: 0.8223 (mtpp) REVERT: A 465 GLU cc_start: 0.7238 (tp30) cc_final: 0.6685 (mm-30) REVERT: A 466 GLU cc_start: 0.7480 (tp30) cc_final: 0.6926 (tp30) REVERT: A 475 ASP cc_start: 0.7771 (m-30) cc_final: 0.7526 (m-30) REVERT: A 477 MET cc_start: 0.8541 (mtt) cc_final: 0.8264 (mtp) REVERT: A 492 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8340 (mtpp) REVERT: A 524 LYS cc_start: 0.7579 (mmtm) cc_final: 0.6879 (mmtm) REVERT: A 546 LYS cc_start: 0.7889 (mmtp) cc_final: 0.7389 (mttt) REVERT: A 678 ARG cc_start: 0.7110 (ttm-80) cc_final: 0.6662 (ttt90) REVERT: A 690 LYS cc_start: 0.8137 (mmtt) cc_final: 0.7652 (mmtp) REVERT: A 693 LYS cc_start: 0.8266 (tttp) cc_final: 0.7571 (ttmt) REVERT: A 743 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.7203 (mmpt) REVERT: A 757 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7304 (mm-30) REVERT: A 769 MET cc_start: 0.7344 (OUTLIER) cc_final: 0.7143 (ttt) REVERT: A 809 LYS cc_start: 0.7041 (tttt) cc_final: 0.6730 (tttt) REVERT: A 813 GLU cc_start: 0.7221 (mm-30) cc_final: 0.6858 (mt-10) REVERT: A 842 LYS cc_start: 0.7564 (tttm) cc_final: 0.7331 (tptm) REVERT: A 865 ARG cc_start: 0.6727 (mtp-110) cc_final: 0.5794 (mtm110) REVERT: A 869 LYS cc_start: 0.7428 (tmmt) cc_final: 0.7035 (tmmt) REVERT: A 877 GLU cc_start: 0.6897 (mp0) cc_final: 0.6540 (mp0) REVERT: A 886 MET cc_start: 0.7667 (tpt) cc_final: 0.6942 (tpp) REVERT: A 888 GLU cc_start: 0.6491 (tt0) cc_final: 0.5859 (tp30) REVERT: A 891 GLU cc_start: 0.6692 (pt0) cc_final: 0.6458 (pt0) REVERT: A 910 LYS cc_start: 0.6848 (mttt) cc_final: 0.6520 (mtmp) REVERT: A 934 ARG cc_start: 0.6182 (mtt180) cc_final: 0.5773 (mtp180) REVERT: A 937 LEU cc_start: 0.8024 (OUTLIER) cc_final: 0.7747 (mm) REVERT: A 961 GLN cc_start: 0.7757 (tt0) cc_final: 0.7556 (tt0) REVERT: A 965 LYS cc_start: 0.8358 (mttp) cc_final: 0.7837 (mmpt) REVERT: A 1027 LYS cc_start: 0.7651 (mtpt) cc_final: 0.7386 (mttt) REVERT: A 1057 MET cc_start: 0.7748 (ttp) cc_final: 0.6914 (tmm) REVERT: A 1059 GLU cc_start: 0.7285 (pt0) cc_final: 0.6920 (pt0) REVERT: A 1068 ARG cc_start: 0.7757 (OUTLIER) cc_final: 0.6336 (mmt90) REVERT: A 1071 ARG cc_start: 0.8210 (mtp85) cc_final: 0.7937 (mtt-85) REVERT: A 1087 ASN cc_start: 0.8510 (t0) cc_final: 0.8257 (t0) REVERT: A 1122 ASP cc_start: 0.7642 (m-30) cc_final: 0.7306 (m-30) REVERT: A 1129 GLU cc_start: 0.6945 (mp0) cc_final: 0.6601 (mp0) REVERT: A 1146 GLN cc_start: 0.8069 (mm110) cc_final: 0.7600 (mm-40) REVERT: A 1149 SER cc_start: 0.7904 (p) cc_final: 0.7436 (t) REVERT: A 1153 GLU cc_start: 0.7579 (tt0) cc_final: 0.7351 (tt0) REVERT: A 1170 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8497 (mtp) REVERT: A 1176 GLU cc_start: 0.6397 (pm20) cc_final: 0.6048 (pm20) REVERT: A 1182 LEU cc_start: 0.8436 (tp) cc_final: 0.8234 (tp) REVERT: A 1185 GLU cc_start: 0.6841 (OUTLIER) cc_final: 0.6368 (tt0) REVERT: A 1209 LYS cc_start: 0.7663 (tttm) cc_final: 0.7223 (mtpm) REVERT: A 1213 MET cc_start: 0.8653 (OUTLIER) cc_final: 0.7815 (ttt) REVERT: A 1214 ARG cc_start: 0.7634 (mtt180) cc_final: 0.7277 (mtt-85) REVERT: A 1231 GLN cc_start: 0.8002 (tt0) cc_final: 0.7767 (tt0) REVERT: A 1253 LYS cc_start: 0.7773 (pttt) cc_final: 0.7408 (ptpt) REVERT: A 1262 MET cc_start: 0.8385 (ttm) cc_final: 0.8115 (ttm) REVERT: A 1279 VAL cc_start: 0.8046 (OUTLIER) cc_final: 0.7815 (m) REVERT: A 1290 ASP cc_start: 0.7653 (t0) cc_final: 0.7242 (t0) REVERT: A 1306 GLU cc_start: 0.6401 (tp30) cc_final: 0.6189 (tt0) REVERT: A 1307 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.6934 (pp20) REVERT: A 1311 LYS cc_start: 0.7405 (mttt) cc_final: 0.7131 (mtpp) REVERT: A 1321 MET cc_start: 0.7369 (ttm) cc_final: 0.7120 (mtp) REVERT: A 1330 LYS cc_start: 0.7459 (mttt) cc_final: 0.6681 (mttm) REVERT: A 1366 ARG cc_start: 0.7515 (mtm-85) cc_final: 0.7208 (mtm-85) REVERT: A 1373 LEU cc_start: 0.7222 (mt) cc_final: 0.6867 (mt) REVERT: A 1495 PHE cc_start: 0.7542 (m-80) cc_final: 0.7330 (m-80) REVERT: A 1499 ARG cc_start: 0.6574 (tmt-80) cc_final: 0.5456 (tpp-160) REVERT: A 1515 LYS cc_start: 0.7815 (mttt) cc_final: 0.7529 (mttm) REVERT: A 1533 ASP cc_start: 0.8031 (m-30) cc_final: 0.7625 (m-30) REVERT: A 1535 LYS cc_start: 0.7233 (ttpt) cc_final: 0.6966 (mmmt) REVERT: A 1574 PHE cc_start: 0.7894 (p90) cc_final: 0.7676 (p90) REVERT: A 1581 PHE cc_start: 0.7698 (t80) cc_final: 0.7206 (t80) REVERT: A 1585 MET cc_start: 0.7522 (mmp) cc_final: 0.7184 (tpp) REVERT: A 1600 GLN cc_start: 0.6931 (mm-40) cc_final: 0.6644 (mm-40) REVERT: A 1662 VAL cc_start: 0.8099 (t) cc_final: 0.7785 (t) REVERT: A 1683 LYS cc_start: 0.7761 (ttpp) cc_final: 0.7249 (ttmm) REVERT: A 1689 ARG cc_start: 0.7782 (mtm180) cc_final: 0.7183 (mtp85) REVERT: A 1700 ASP cc_start: 0.7758 (m-30) cc_final: 0.7312 (m-30) REVERT: A 1750 ARG cc_start: 0.7352 (ttm-80) cc_final: 0.6880 (ttm-80) REVERT: A 1755 LYS cc_start: 0.7294 (OUTLIER) cc_final: 0.6869 (mttm) REVERT: A 1774 MET cc_start: 0.7893 (ttm) cc_final: 0.7664 (ttm) REVERT: A 1784 TYR cc_start: 0.8342 (p90) cc_final: 0.8117 (p90) REVERT: A 1807 LYS cc_start: 0.7967 (tppt) cc_final: 0.7627 (tppt) REVERT: A 1821 LYS cc_start: 0.6897 (mttm) cc_final: 0.6522 (tmtt) REVERT: A 1824 GLN cc_start: 0.7331 (mt0) cc_final: 0.6960 (mt0) REVERT: A 1827 GLN cc_start: 0.7294 (tt0) cc_final: 0.6901 (pt0) REVERT: A 1948 MET cc_start: 0.6451 (mmp) cc_final: 0.5900 (mmm) REVERT: A 2013 ARG cc_start: 0.7974 (tpm-80) cc_final: 0.7706 (ttm-80) REVERT: A 2025 ILE cc_start: 0.8361 (mm) cc_final: 0.8115 (mp) REVERT: A 2048 TRP cc_start: 0.6951 (OUTLIER) cc_final: 0.6575 (m100) REVERT: B 517 MET cc_start: 0.2413 (mmt) cc_final: 0.2004 (mmt) REVERT: B 757 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8653 (pp) REVERT: B 1139 MET cc_start: 0.2523 (OUTLIER) cc_final: 0.2113 (tmt) REVERT: B 1242 MET cc_start: 0.8462 (mmm) cc_final: 0.8211 (tpt) REVERT: B 1495 MET cc_start: 0.8503 (mmp) cc_final: 0.7888 (pp-130) REVERT: B 1527 MET cc_start: 0.3086 (mpt) cc_final: 0.2256 (mmt) REVERT: B 1706 MET cc_start: 0.8497 (mpt) cc_final: 0.8125 (mmp) REVERT: B 1727 ASN cc_start: 0.6917 (OUTLIER) cc_final: 0.6619 (m110) REVERT: B 1930 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8943 (tm) REVERT: B 2002 ASN cc_start: 0.8798 (m-40) cc_final: 0.8431 (t0) REVERT: B 2163 LYS cc_start: 0.7468 (mptt) cc_final: 0.7125 (mmpt) REVERT: C 82 ASN cc_start: 0.8048 (m-40) cc_final: 0.7634 (m-40) REVERT: C 84 GLN cc_start: 0.7964 (mt0) cc_final: 0.7588 (mt0) REVERT: C 97 ARG cc_start: 0.7033 (mtt180) cc_final: 0.6239 (mtt180) REVERT: C 108 GLN cc_start: 0.7991 (mt0) cc_final: 0.7780 (mt0) REVERT: C 115 LYS cc_start: 0.8075 (mmtt) cc_final: 0.7825 (mmtm) REVERT: C 119 ASN cc_start: 0.8401 (t0) cc_final: 0.8092 (t0) REVERT: C 159 LYS cc_start: 0.8213 (mttt) cc_final: 0.7781 (mttm) REVERT: C 166 LYS cc_start: 0.7821 (mmtt) cc_final: 0.7459 (ttmt) REVERT: C 182 LYS cc_start: 0.7388 (tptp) cc_final: 0.6827 (mmmm) REVERT: C 233 ASP cc_start: 0.7795 (m-30) cc_final: 0.7413 (m-30) REVERT: C 243 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7388 (pm20) REVERT: C 254 LYS cc_start: 0.7862 (mttt) cc_final: 0.7144 (mmtp) REVERT: C 256 SER cc_start: 0.9124 (m) cc_final: 0.8892 (m) REVERT: C 258 LYS cc_start: 0.8349 (tttt) cc_final: 0.7862 (tttp) REVERT: C 270 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8401 (mp) REVERT: C 310 ASN cc_start: 0.7571 (m-40) cc_final: 0.7215 (m-40) REVERT: C 340 LYS cc_start: 0.7927 (mmtt) cc_final: 0.7544 (mmmm) REVERT: C 351 SER cc_start: 0.8509 (m) cc_final: 0.7969 (t) REVERT: C 356 LYS cc_start: 0.8660 (mtmt) cc_final: 0.8285 (mtpp) REVERT: C 362 LYS cc_start: 0.8058 (mttt) cc_final: 0.7684 (tppp) REVERT: C 394 ASP cc_start: 0.7144 (t0) cc_final: 0.6552 (t0) REVERT: C 398 ASN cc_start: 0.7571 (m-40) cc_final: 0.6900 (m-40) REVERT: C 410 GLN cc_start: 0.7831 (mm110) cc_final: 0.7628 (mm-40) REVERT: C 411 GLU cc_start: 0.7764 (pm20) cc_final: 0.7560 (pm20) REVERT: C 437 ASP cc_start: 0.8054 (t0) cc_final: 0.7658 (t0) REVERT: C 441 ARG cc_start: 0.7304 (mmm160) cc_final: 0.6854 (mmm160) REVERT: C 494 LYS cc_start: 0.8492 (mmtp) cc_final: 0.7842 (mtmm) REVERT: C 497 ASP cc_start: 0.7060 (t0) cc_final: 0.6824 (t0) REVERT: C 512 LYS cc_start: 0.8040 (OUTLIER) cc_final: 0.7745 (tppp) REVERT: C 533 GLU cc_start: 0.6353 (OUTLIER) cc_final: 0.2493 (tp30) REVERT: C 541 GLU cc_start: 0.7724 (tp30) cc_final: 0.7421 (tp30) REVERT: C 555 GLU cc_start: 0.7497 (mp0) cc_final: 0.7258 (mp0) REVERT: C 558 LYS cc_start: 0.8306 (tttt) cc_final: 0.8079 (tttm) REVERT: C 586 MET cc_start: 0.7480 (tpp) cc_final: 0.7172 (tmm) REVERT: C 596 ASP cc_start: 0.8483 (t0) cc_final: 0.8245 (t0) REVERT: C 600 GLU cc_start: 0.7725 (tt0) cc_final: 0.7474 (tp30) REVERT: C 624 LYS cc_start: 0.7321 (mttt) cc_final: 0.6977 (mtmm) REVERT: C 665 LYS cc_start: 0.8017 (mtpp) cc_final: 0.7694 (mttm) REVERT: C 669 LYS cc_start: 0.8190 (mtmt) cc_final: 0.7983 (mtmm) REVERT: C 713 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7475 (tm-30) REVERT: C 721 GLN cc_start: 0.8065 (tp40) cc_final: 0.7660 (tp-100) REVERT: C 722 ASP cc_start: 0.7411 (m-30) cc_final: 0.7086 (t0) REVERT: C 766 TRP cc_start: 0.7768 (m-10) cc_final: 0.7457 (m100) REVERT: C 804 LYS cc_start: 0.7607 (ttmm) cc_final: 0.7292 (ttmm) REVERT: C 842 MET cc_start: 0.8506 (tpt) cc_final: 0.8224 (tpt) REVERT: C 852 THR cc_start: 0.8156 (p) cc_final: 0.7810 (t) REVERT: C 878 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7504 (mm-30) REVERT: C 881 LYS cc_start: 0.8414 (mtpp) cc_final: 0.7991 (mmmm) REVERT: C 882 LYS cc_start: 0.7873 (mtpp) cc_final: 0.7667 (mtpp) REVERT: C 887 ARG cc_start: 0.7342 (OUTLIER) cc_final: 0.7043 (ptm-80) REVERT: C 890 LYS cc_start: 0.8019 (tttt) cc_final: 0.7622 (tppp) REVERT: C 910 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7403 (mm-30) REVERT: C 953 LYS cc_start: 0.8345 (mmtt) cc_final: 0.8049 (mmmm) REVERT: C 955 LYS cc_start: 0.8165 (mmmm) cc_final: 0.7914 (mtpt) REVERT: C 973 ARG cc_start: 0.7738 (ttp80) cc_final: 0.7340 (ttm110) REVERT: D 21 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6756 (mm-30) REVERT: D 36 LYS cc_start: 0.7108 (pttt) cc_final: 0.6898 (ptmt) REVERT: D 45 THR cc_start: 0.7932 (m) cc_final: 0.7115 (p) REVERT: D 56 GLU cc_start: 0.6917 (tt0) cc_final: 0.6000 (tp30) REVERT: D 67 LYS cc_start: 0.6660 (mmtp) cc_final: 0.6267 (mptt) REVERT: D 69 GLU cc_start: 0.6250 (mt-10) cc_final: 0.5619 (mt-10) REVERT: D 70 LEU cc_start: 0.7487 (tp) cc_final: 0.7088 (tp) REVERT: D 143 ARG cc_start: 0.6505 (mtm-85) cc_final: 0.6059 (mmm-85) REVERT: D 163 MET cc_start: 0.8247 (mmt) cc_final: 0.8026 (mmt) REVERT: D 185 ASN cc_start: 0.6337 (m-40) cc_final: 0.6036 (m110) REVERT: D 193 MET cc_start: 0.6530 (ttp) cc_final: 0.5908 (mtp) REVERT: D 199 MET cc_start: 0.5311 (tmm) cc_final: 0.5080 (tmm) REVERT: F 35 GLN cc_start: 0.6292 (OUTLIER) cc_final: 0.6069 (mm-40) REVERT: G 17 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6942 (mt-10) REVERT: G 21 GLU cc_start: 0.7376 (pt0) cc_final: 0.6818 (pt0) REVERT: G 22 SER cc_start: 0.8589 (t) cc_final: 0.8270 (p) REVERT: G 33 GLN cc_start: 0.7595 (mt0) cc_final: 0.7319 (mt0) REVERT: G 37 ASN cc_start: 0.7157 (t0) cc_final: 0.6422 (t0) REVERT: G 43 SER cc_start: 0.7013 (t) cc_final: 0.5604 (p) REVERT: G 46 GLU cc_start: 0.7211 (pt0) cc_final: 0.6599 (pt0) REVERT: G 52 ARG cc_start: 0.5739 (mtm-85) cc_final: 0.5145 (ttm-80) REVERT: G 227 LYS cc_start: 0.7277 (tppt) cc_final: 0.6393 (tppp) REVERT: G 230 MET cc_start: 0.6095 (tmm) cc_final: 0.5740 (tmm) REVERT: H 13 PHE cc_start: 0.7727 (t80) cc_final: 0.7374 (t80) REVERT: H 22 ARG cc_start: 0.7247 (ttt180) cc_final: 0.6509 (tmm-80) REVERT: H 39 GLU cc_start: 0.7959 (tt0) cc_final: 0.7552 (pp20) REVERT: H 42 ARG cc_start: 0.8164 (mtm180) cc_final: 0.7283 (tmm160) REVERT: H 94 LEU cc_start: 0.9198 (tp) cc_final: 0.8957 (tp) REVERT: H 96 LYS cc_start: 0.7282 (mttt) cc_final: 0.6933 (mtpm) REVERT: H 105 GLN cc_start: 0.7906 (mm110) cc_final: 0.7291 (mm110) REVERT: H 110 ASP cc_start: 0.7546 (t0) cc_final: 0.7050 (m-30) REVERT: H 149 ARG cc_start: 0.7784 (ttp-170) cc_final: 0.6952 (ttm110) REVERT: H 156 LYS cc_start: 0.8382 (tttt) cc_final: 0.8177 (ttpp) REVERT: H 157 ILE cc_start: 0.8425 (mm) cc_final: 0.8026 (tp) REVERT: H 161 LYS cc_start: 0.8661 (OUTLIER) cc_final: 0.8325 (tptm) REVERT: H 167 LYS cc_start: 0.7790 (ttmt) cc_final: 0.7468 (tttt) REVERT: H 176 LYS cc_start: 0.8280 (OUTLIER) cc_final: 0.7988 (tmtm) REVERT: H 184 GLN cc_start: 0.8694 (mm110) cc_final: 0.8452 (mm110) REVERT: H 225 HIS cc_start: 0.6691 (m-70) cc_final: 0.6368 (m-70) REVERT: H 263 LEU cc_start: 0.5607 (OUTLIER) cc_final: 0.4850 (tt) REVERT: H 294 LYS cc_start: 0.7667 (ttpt) cc_final: 0.7394 (tttt) REVERT: H 314 LYS cc_start: 0.7557 (tptp) cc_final: 0.7088 (tppt) REVERT: H 316 LYS cc_start: 0.7793 (mtpt) cc_final: 0.7150 (mtmm) REVERT: H 324 SER cc_start: 0.8147 (m) cc_final: 0.7674 (p) REVERT: H 331 LYS cc_start: 0.7344 (mttt) cc_final: 0.6427 (mptt) REVERT: H 355 ARG cc_start: 0.7070 (ptt90) cc_final: 0.6316 (ttp80) REVERT: H 366 GLU cc_start: 0.6486 (mt-10) cc_final: 0.5964 (mt-10) REVERT: H 377 GLU cc_start: 0.6708 (OUTLIER) cc_final: 0.6170 (mp0) REVERT: H 403 LYS cc_start: 0.7320 (mttt) cc_final: 0.6682 (mmtt) REVERT: H 406 LYS cc_start: 0.6984 (mttt) cc_final: 0.6234 (mptt) REVERT: H 415 GLN cc_start: 0.6743 (OUTLIER) cc_final: 0.6208 (mt0) REVERT: H 425 GLN cc_start: 0.6443 (tt0) cc_final: 0.5982 (tt0) REVERT: H 426 GLU cc_start: 0.7482 (tp30) cc_final: 0.6261 (tp30) REVERT: H 435 GLU cc_start: 0.6838 (tp30) cc_final: 0.6193 (tp30) REVERT: J 117 LYS cc_start: 0.7002 (mmtp) cc_final: 0.6492 (tppp) REVERT: J 130 LYS cc_start: 0.7617 (pttt) cc_final: 0.7196 (ptpp) REVERT: J 139 LEU cc_start: 0.8043 (mt) cc_final: 0.7721 (mm) REVERT: J 153 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7327 (mm-30) REVERT: J 175 LYS cc_start: 0.8282 (mtpt) cc_final: 0.7741 (mtpp) REVERT: J 231 SER cc_start: 0.8814 (t) cc_final: 0.8537 (t) REVERT: J 266 LYS cc_start: 0.8485 (OUTLIER) cc_final: 0.7950 (mmtm) REVERT: J 280 GLN cc_start: 0.8161 (mt0) cc_final: 0.7408 (mt0) REVERT: J 299 LYS cc_start: 0.7225 (mmmt) cc_final: 0.6667 (mmtt) REVERT: J 300 THR cc_start: 0.8312 (p) cc_final: 0.8071 (p) REVERT: J 301 MET cc_start: 0.6887 (mmm) cc_final: 0.6575 (tmm) REVERT: J 302 LYS cc_start: 0.7447 (tptt) cc_final: 0.7159 (tptt) REVERT: J 379 LYS cc_start: 0.8010 (mttp) cc_final: 0.7719 (mtpm) REVERT: J 396 LEU cc_start: 0.7473 (mt) cc_final: 0.6584 (mt) REVERT: J 399 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6553 (mt-10) REVERT: J 418 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7090 (mt-10) REVERT: J 427 LYS cc_start: 0.7471 (pttt) cc_final: 0.6702 (ptmm) REVERT: J 443 ASN cc_start: 0.7765 (t0) cc_final: 0.6827 (p0) REVERT: K 39 LYS cc_start: 0.7419 (ptpp) cc_final: 0.7102 (ptpp) REVERT: K 48 GLN cc_start: 0.7863 (pt0) cc_final: 0.7609 (pt0) REVERT: K 60 LYS cc_start: 0.7558 (mttt) cc_final: 0.7244 (mtmm) REVERT: K 64 GLN cc_start: 0.6695 (mt0) cc_final: 0.6001 (pp30) REVERT: K 65 GLU cc_start: 0.6954 (pp20) cc_final: 0.6490 (pp20) REVERT: K 105 LEU cc_start: 0.6846 (mt) cc_final: 0.6548 (tt) REVERT: K 120 ASP cc_start: 0.8261 (t0) cc_final: 0.8040 (t70) REVERT: K 125 ARG cc_start: 0.6899 (ttp-110) cc_final: 0.6583 (ttp-170) REVERT: K 164 LYS cc_start: 0.7406 (ttmt) cc_final: 0.6716 (ttmm) REVERT: K 173 LYS cc_start: 0.8161 (mmtt) cc_final: 0.7783 (mmtm) REVERT: K 202 MET cc_start: 0.6495 (ttt) cc_final: 0.5593 (tmt) REVERT: K 203 LYS cc_start: 0.6754 (mtpp) cc_final: 0.6247 (mtpp) REVERT: K 210 ASN cc_start: 0.6848 (m-40) cc_final: 0.6536 (m110) REVERT: L 5 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7347 (tptp) REVERT: L 7 ARG cc_start: 0.7750 (mtp85) cc_final: 0.7531 (mtm180) REVERT: L 27 GLU cc_start: 0.6951 (mt-10) cc_final: 0.6687 (mt-10) REVERT: L 51 GLU cc_start: 0.7236 (tp30) cc_final: 0.6976 (tp30) REVERT: L 70 ARG cc_start: 0.6637 (mmp80) cc_final: 0.6341 (mmm-85) REVERT: L 83 LYS cc_start: 0.8008 (tppt) cc_final: 0.7436 (tppp) REVERT: L 84 GLU cc_start: 0.7998 (mm-30) cc_final: 0.7487 (mm-30) REVERT: L 107 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.6897 (ttm170) REVERT: L 110 GLN cc_start: 0.8164 (tp40) cc_final: 0.7680 (tp-100) REVERT: L 112 ASN cc_start: 0.8235 (p0) cc_final: 0.7643 (p0) REVERT: L 116 ASN cc_start: 0.7752 (m-40) cc_final: 0.7537 (m-40) REVERT: M 5 ARG cc_start: 0.7603 (mpp80) cc_final: 0.7244 (mmt90) REVERT: M 10 LYS cc_start: 0.7423 (tptt) cc_final: 0.6876 (tppp) REVERT: M 17 GLU cc_start: 0.7692 (mt-10) cc_final: 0.6988 (tm-30) REVERT: M 54 GLN cc_start: 0.7272 (OUTLIER) cc_final: 0.6677 (mp10) REVERT: M 61 LYS cc_start: 0.7878 (mtmt) cc_final: 0.6834 (mmmt) REVERT: M 101 LYS cc_start: 0.7681 (mttt) cc_final: 0.7259 (mttt) REVERT: M 107 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7399 (mm-30) REVERT: M 133 LYS cc_start: 0.8105 (ttpt) cc_final: 0.7641 (ttmm) REVERT: M 174 ARG cc_start: 0.7419 (OUTLIER) cc_final: 0.6923 (ttt90) REVERT: M 177 GLU cc_start: 0.7171 (tt0) cc_final: 0.6626 (tt0) REVERT: M 210 LYS cc_start: 0.8417 (mtpt) cc_final: 0.8086 (mmmm) REVERT: M 228 GLU cc_start: 0.6965 (pm20) cc_final: 0.6688 (pm20) REVERT: M 235 GLN cc_start: 0.6839 (mt0) cc_final: 0.6427 (mt0) REVERT: M 239 GLN cc_start: 0.5674 (mm-40) cc_final: 0.5249 (mm-40) REVERT: M 240 GLU cc_start: 0.6655 (mt-10) cc_final: 0.6233 (mm-30) REVERT: M 245 GLU cc_start: 0.7512 (tt0) cc_final: 0.7244 (tt0) REVERT: M 249 MET cc_start: 0.6910 (tpp) cc_final: 0.6138 (tpp) REVERT: N 20 GLU cc_start: 0.7310 (mm-30) cc_final: 0.7037 (mm-30) REVERT: N 24 ARG cc_start: 0.7224 (ttm-80) cc_final: 0.6857 (ttt-90) REVERT: N 50 LYS cc_start: 0.7100 (mtpp) cc_final: 0.6806 (mmmm) REVERT: N 63 ARG cc_start: 0.6993 (ptp90) cc_final: 0.6605 (ptp-170) REVERT: N 79 ARG cc_start: 0.7394 (ttt90) cc_final: 0.6688 (ttp-170) REVERT: N 102 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6545 (mp0) REVERT: N 105 LYS cc_start: 0.7678 (mttt) cc_final: 0.6819 (mmtm) REVERT: N 116 LYS cc_start: 0.8089 (ptpt) cc_final: 0.7747 (ptmm) REVERT: N 128 ASP cc_start: 0.5088 (p0) cc_final: 0.4618 (p0) REVERT: N 131 GLU cc_start: 0.6608 (mm-30) cc_final: 0.6179 (mt-10) REVERT: N 134 ASN cc_start: 0.6901 (m-40) cc_final: 0.6656 (t0) REVERT: N 138 LYS cc_start: 0.6798 (mtmt) cc_final: 0.6500 (mtmm) REVERT: N 209 ASN cc_start: 0.7538 (t0) cc_final: 0.6791 (t0) REVERT: N 213 SER cc_start: 0.8274 (t) cc_final: 0.7896 (p) REVERT: N 247 LYS cc_start: 0.7106 (mtpt) cc_final: 0.6514 (mtmm) REVERT: N 315 SER cc_start: 0.6937 (m) cc_final: 0.6558 (p) REVERT: O 19 GLN cc_start: 0.6727 (mt0) cc_final: 0.6247 (mm-40) REVERT: O 41 GLN cc_start: 0.7201 (pt0) cc_final: 0.6835 (pm20) REVERT: O 42 LYS cc_start: 0.7311 (mtpp) cc_final: 0.6944 (mtmm) REVERT: O 61 ASN cc_start: 0.7791 (t0) cc_final: 0.7494 (t0) REVERT: O 79 GLU cc_start: 0.7434 (mt-10) cc_final: 0.6805 (mm-30) REVERT: O 100 GLU cc_start: 0.6783 (mm-30) cc_final: 0.5909 (mm-30) REVERT: O 154 GLU cc_start: 0.5970 (mm-30) cc_final: 0.4527 (tp30) REVERT: O 156 ARG cc_start: 0.4148 (mmt180) cc_final: 0.3562 (mmt180) REVERT: O 176 LEU cc_start: 0.7335 (mm) cc_final: 0.7037 (tm) REVERT: O 178 GLU cc_start: 0.6362 (OUTLIER) cc_final: 0.5841 (tp30) REVERT: O 186 GLN cc_start: 0.6862 (tp40) cc_final: 0.6551 (tp-100) REVERT: O 187 LYS cc_start: 0.6695 (mtmt) cc_final: 0.6004 (mtmt) REVERT: O 190 GLU cc_start: 0.6718 (mm-30) cc_final: 0.6246 (pt0) REVERT: O 193 GLN cc_start: 0.7156 (tp-100) cc_final: 0.6835 (tp-100) REVERT: O 206 LYS cc_start: 0.7503 (tttp) cc_final: 0.7119 (mmmm) REVERT: O 239 LYS cc_start: 0.6958 (ttmt) cc_final: 0.6643 (ttmm) REVERT: O 247 LYS cc_start: 0.5950 (ttmm) cc_final: 0.5575 (tppp) REVERT: O 495 MET cc_start: 0.7274 (ptp) cc_final: 0.6188 (pp-130) REVERT: P 129 LYS cc_start: 0.6979 (mptt) cc_final: 0.6634 (mmmm) REVERT: P 131 THR cc_start: 0.7629 (m) cc_final: 0.7038 (p) REVERT: P 159 ASP cc_start: 0.6642 (t0) cc_final: 0.6380 (t0) REVERT: P 168 GLU cc_start: 0.6745 (tp30) cc_final: 0.6363 (tp30) REVERT: P 169 PHE cc_start: 0.8068 (t80) cc_final: 0.7777 (t80) REVERT: Q 464 LEU cc_start: 0.8852 (pp) cc_final: 0.8448 (mm) REVERT: Q 508 MET cc_start: 0.6644 (ptp) cc_final: 0.6187 (ppp) REVERT: Q 570 MET cc_start: 0.5502 (OUTLIER) cc_final: 0.5091 (ppp) REVERT: Q 958 MET cc_start: 0.4428 (ttp) cc_final: 0.3655 (tpt) REVERT: S 50 LYS cc_start: 0.7509 (mmmt) cc_final: 0.7291 (mmmt) REVERT: S 53 GLU cc_start: 0.7058 (tt0) cc_final: 0.6522 (tp30) REVERT: S 73 GLN cc_start: 0.7252 (tp-100) cc_final: 0.6810 (tp-100) REVERT: S 77 GLU cc_start: 0.6773 (mt-10) cc_final: 0.6464 (mt-10) REVERT: S 113 LYS cc_start: 0.7714 (mtpt) cc_final: 0.7209 (mttp) REVERT: S 180 LYS cc_start: 0.8378 (mtmm) cc_final: 0.7750 (mttm) REVERT: S 191 LYS cc_start: 0.8226 (OUTLIER) cc_final: 0.7868 (mtpp) REVERT: S 236 GLN cc_start: 0.8115 (tp40) cc_final: 0.7779 (tp40) REVERT: S 267 TYR cc_start: 0.8069 (m-80) cc_final: 0.7186 (m-80) REVERT: S 315 ASN cc_start: 0.7961 (t0) cc_final: 0.7678 (t0) REVERT: S 390 ARG cc_start: 0.5593 (tpt-90) cc_final: 0.5260 (ttt180) REVERT: T 306 ILE cc_start: 0.8527 (mt) cc_final: 0.8233 (mt) REVERT: T 324 ASP cc_start: 0.7222 (t70) cc_final: 0.6503 (t0) REVERT: T 328 LYS cc_start: 0.8017 (mmmt) cc_final: 0.7772 (mmtt) REVERT: T 382 MET cc_start: 0.7595 (mmt) cc_final: 0.7279 (mmp) REVERT: T 456 LEU cc_start: 0.7588 (OUTLIER) cc_final: 0.7382 (mm) REVERT: T 705 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7895 (mtt180) REVERT: W 3 PHE cc_start: 0.7488 (OUTLIER) cc_final: 0.6679 (t80) REVERT: W 92 ARG cc_start: 0.7398 (ptp90) cc_final: 0.6940 (ptp90) REVERT: W 118 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7746 (ttm170) REVERT: W 125 LYS cc_start: 0.7523 (mtpt) cc_final: 0.7153 (mtmm) REVERT: W 140 TYR cc_start: 0.7349 (OUTLIER) cc_final: 0.7127 (p90) REVERT: W 146 ARG cc_start: 0.7600 (tpt170) cc_final: 0.7267 (tpt170) REVERT: W 163 GLU cc_start: 0.7444 (mp0) cc_final: 0.6948 (mp0) REVERT: W 170 PHE cc_start: 0.7723 (m-80) cc_final: 0.7271 (m-80) REVERT: W 226 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7449 (mp0) REVERT: Y 66 LYS cc_start: 0.8448 (ttmt) cc_final: 0.7834 (tmtt) REVERT: b 11 ARG cc_start: 0.5826 (OUTLIER) cc_final: 0.5282 (mpt180) REVERT: b 21 ARG cc_start: 0.7886 (OUTLIER) cc_final: 0.7187 (ptp-170) REVERT: b 28 ARG cc_start: 0.7568 (mpt-90) cc_final: 0.6813 (mpp80) REVERT: b 50 GLU cc_start: 0.8001 (tt0) cc_final: 0.7533 (tt0) REVERT: b 52 ARG cc_start: 0.7907 (ttp80) cc_final: 0.6565 (ptp-110) REVERT: b 78 GLU cc_start: 0.7127 (tt0) cc_final: 0.6349 (pp20) REVERT: b 79 LYS cc_start: 0.8352 (pptt) cc_final: 0.7111 (mtpp) REVERT: b 82 LEU cc_start: 0.7736 (mm) cc_final: 0.7438 (mm) REVERT: b 93 LEU cc_start: 0.7952 (tp) cc_final: 0.7383 (mt) REVERT: d 45 ARG cc_start: 0.6927 (ttm-80) cc_final: 0.6725 (mmm-85) REVERT: e 23 GLN cc_start: 0.7709 (pt0) cc_final: 0.7495 (pt0) REVERT: e 38 ARG cc_start: 0.7285 (ttm110) cc_final: 0.6985 (ttm170) REVERT: e 50 MET cc_start: 0.8052 (ttt) cc_final: 0.7620 (ttt) REVERT: f 39 ARG cc_start: 0.5383 (mtt180) cc_final: 0.5021 (mmt90) REVERT: f 54 ASN cc_start: 0.7768 (t0) cc_final: 0.7554 (p0) REVERT: g 8 LYS cc_start: 0.8312 (tptt) cc_final: 0.8052 (tppt) REVERT: g 9 LYS cc_start: 0.8374 (tmtt) cc_final: 0.8061 (tmtt) REVERT: g 11 MET cc_start: 0.7106 (tpp) cc_final: 0.6753 (tpp) REVERT: g 44 MET cc_start: 0.6085 (tpp) cc_final: 0.5734 (mmt) REVERT: g 70 SER cc_start: 0.8006 (OUTLIER) cc_final: 0.7747 (t) REVERT: h 11 ARG cc_start: 0.7674 (pmm-80) cc_final: 0.7398 (ptp90) REVERT: h 82 LEU cc_start: 0.7833 (OUTLIER) cc_final: 0.7491 (mm) REVERT: h 93 ARG cc_start: 0.6604 (mtp85) cc_final: 0.5887 (mmm-85) REVERT: h 94 GLN cc_start: 0.7245 (mm110) cc_final: 0.6976 (mm-40) REVERT: j 26 PHE cc_start: 0.7666 (m-80) cc_final: 0.7434 (m-80) REVERT: j 32 SER cc_start: 0.7801 (OUTLIER) cc_final: 0.7479 (m) REVERT: j 64 HIS cc_start: 0.7032 (m-70) cc_final: 0.6796 (m170) REVERT: l 42 ASP cc_start: 0.7518 (m-30) cc_final: 0.7126 (t0) REVERT: m 70 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6946 (mt-10) REVERT: n 57 THR cc_start: 0.8270 (t) cc_final: 0.8070 (p) REVERT: o 58 ARG cc_start: 0.6828 (mtm110) cc_final: 0.6532 (mtm-85) REVERT: o 153 LYS cc_start: 0.4254 (OUTLIER) cc_final: 0.3936 (ptmm) REVERT: o 185 HIS cc_start: 0.3756 (OUTLIER) cc_final: 0.3501 (m-70) REVERT: o 385 TYR cc_start: 0.5430 (m-80) cc_final: 0.5164 (m-80) REVERT: r 53 ASN cc_start: 0.7192 (m110) cc_final: 0.6661 (m-40) REVERT: t 1 MET cc_start: -0.0755 (OUTLIER) cc_final: -0.3051 (mtt) REVERT: u 48 GLU cc_start: 0.4162 (pm20) cc_final: 0.3693 (pm20) REVERT: v 85 GLN cc_start: 0.7475 (tt0) cc_final: 0.6952 (tp40) REVERT: y 99 GLN cc_start: 0.7747 (mm-40) cc_final: 0.6913 (mm110) REVERT: y 173 LYS cc_start: 0.6817 (tttm) cc_final: 0.6143 (ptmm) REVERT: y 174 LYS cc_start: 0.6822 (mtpp) cc_final: 0.6488 (mtmt) REVERT: y 175 ARG cc_start: 0.7019 (mtt180) cc_final: 0.6705 (mtp85) REVERT: y 183 MET cc_start: 0.6339 (mtm) cc_final: 0.5939 (mtp) outliers start: 384 outliers final: 235 residues processed: 2243 average time/residue: 1.7020 time to fit residues: 5341.0170 Evaluate side-chains 2282 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1997 time to evaluate : 8.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 769 MET Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1334 LYS Chi-restraints excluded: chain A residue 1411 ASP Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1436 LEU Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1660 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1712 SER Chi-restraints excluded: chain A residue 1713 LYS Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1755 LYS Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2031 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain A residue 2048 TRP Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1139 MET Chi-restraints excluded: chain B residue 1434 LEU Chi-restraints excluded: chain B residue 1439 LEU Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1727 ASN Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 225 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 512 LYS Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 839 ILE Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 862 TYR Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain F residue 21 LYS Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 108 ARG Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 377 GLU Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 415 GLN Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 213 LYS Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 266 LYS Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 46 LYS Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain K residue 112 ILE Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 310 ILE Chi-restraints excluded: chain O residue 50 LEU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 178 GLU Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain O residue 209 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 893 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 144 GLU Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 218 THR Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 383 LEU Chi-restraints excluded: chain S residue 402 THR Chi-restraints excluded: chain S residue 413 PHE Chi-restraints excluded: chain T residue 319 LEU Chi-restraints excluded: chain T residue 332 GLN Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 456 LEU Chi-restraints excluded: chain T residue 490 ASN Chi-restraints excluded: chain T residue 498 LYS Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 705 ARG Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 739 SER Chi-restraints excluded: chain T residue 764 ILE Chi-restraints excluded: chain W residue 3 PHE Chi-restraints excluded: chain W residue 8 VAL Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 135 CYS Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 140 TYR Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 227 ILE Chi-restraints excluded: chain Y residue 24 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain b residue 11 ARG Chi-restraints excluded: chain b residue 21 ARG Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain b residue 81 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 73 VAL Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain g residue 7 LEU Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 17 ILE Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 67 LEU Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 74 ASN Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 52 LEU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 62 MET Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 89 LEU Chi-restraints excluded: chain p residue 92 SER Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 47 ASN Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 81 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 46 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain u residue 46 SER Chi-restraints excluded: chain v residue 15 LEU Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 423 THR Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 207 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 753 optimal weight: 7.9990 chunk 486 optimal weight: 1.9990 chunk 727 optimal weight: 9.9990 chunk 366 optimal weight: 30.0000 chunk 239 optimal weight: 8.9990 chunk 236 optimal weight: 0.8980 chunk 774 optimal weight: 40.0000 chunk 830 optimal weight: 5.9990 chunk 602 optimal weight: 5.9990 chunk 113 optimal weight: 0.6980 chunk 957 optimal weight: 0.6980 overall best weight: 2.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 553 ASN A 638 GLN A 643 ASN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN ** A1548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1618 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN ** B1481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 GLN ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 514 GLN C 770 ASN C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 111 HIS L 29 GLN L 128 GLN L 139 GLN M 31 ASN M 147 ASN M 191 ASN N 72 GLN N 244 HIS ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 799 ASN S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 398 HIS ** T 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN h 86 ASN ** n 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6350 moved from start: 0.3602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 112280 Z= 0.310 Angle : 0.646 16.195 154436 Z= 0.328 Chirality : 0.044 0.403 17997 Planarity : 0.004 0.055 17650 Dihedral : 15.876 174.676 21593 Min Nonbonded Distance : 1.818 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 3.77 % Allowed : 18.41 % Favored : 77.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 0.88 (0.08), residues: 11940 helix: 1.39 (0.07), residues: 5516 sheet: -0.13 (0.12), residues: 1724 loop : 0.04 (0.09), residues: 4700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP t 88 HIS 0.010 0.001 HIS m 64 PHE 0.049 0.002 PHE Q 489 TYR 0.022 0.002 TYR w 438 ARG 0.017 0.001 ARG H 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2421 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 2025 time to evaluate : 8.517 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: A 152 LYS cc_start: 0.7884 (tttp) cc_final: 0.7389 (ttmt) REVERT: A 187 LYS cc_start: 0.8379 (tttm) cc_final: 0.8011 (tttt) REVERT: A 231 ARG cc_start: 0.7230 (OUTLIER) cc_final: 0.6226 (ttm170) REVERT: A 253 GLN cc_start: 0.7844 (mt0) cc_final: 0.7577 (mt0) REVERT: A 274 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7758 (pp20) REVERT: A 277 LYS cc_start: 0.8053 (tttm) cc_final: 0.7504 (tttp) REVERT: A 291 LYS cc_start: 0.8303 (pttt) cc_final: 0.7986 (mtmt) REVERT: A 292 LYS cc_start: 0.8294 (mmtt) cc_final: 0.7923 (mmmm) REVERT: A 304 ASP cc_start: 0.6961 (p0) cc_final: 0.6421 (p0) REVERT: A 307 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6856 (mt-10) REVERT: A 325 LYS cc_start: 0.8572 (mtpp) cc_final: 0.8250 (mtpp) REVERT: A 465 GLU cc_start: 0.7305 (tp30) cc_final: 0.6759 (mm-30) REVERT: A 466 GLU cc_start: 0.7485 (tp30) cc_final: 0.6993 (tp30) REVERT: A 475 ASP cc_start: 0.7774 (m-30) cc_final: 0.7523 (m-30) REVERT: A 477 MET cc_start: 0.8547 (mtt) cc_final: 0.8283 (mtp) REVERT: A 492 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8334 (mtpp) REVERT: A 524 LYS cc_start: 0.7576 (mmtm) cc_final: 0.6878 (mmtm) REVERT: A 546 LYS cc_start: 0.7908 (mmtp) cc_final: 0.7395 (mttt) REVERT: A 678 ARG cc_start: 0.7149 (ttm-80) cc_final: 0.6644 (ttt90) REVERT: A 690 LYS cc_start: 0.8166 (mmtt) cc_final: 0.7672 (mmtp) REVERT: A 693 LYS cc_start: 0.8271 (tttp) cc_final: 0.7568 (ttmt) REVERT: A 697 LYS cc_start: 0.6666 (mmmt) cc_final: 0.6301 (mttm) REVERT: A 743 LYS cc_start: 0.8457 (OUTLIER) cc_final: 0.7494 (mmpt) REVERT: A 757 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7309 (mm-30) REVERT: A 813 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6868 (mt-10) REVERT: A 829 TYR cc_start: 0.7196 (t80) cc_final: 0.6931 (t80) REVERT: A 842 LYS cc_start: 0.7610 (tttm) cc_final: 0.7362 (tptm) REVERT: A 865 ARG cc_start: 0.6809 (mtp-110) cc_final: 0.5862 (mtm110) REVERT: A 869 LYS cc_start: 0.7394 (tmmt) cc_final: 0.7150 (tmmt) REVERT: A 873 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6685 (mt-10) REVERT: A 877 GLU cc_start: 0.6892 (mp0) cc_final: 0.6541 (mp0) REVERT: A 886 MET cc_start: 0.7668 (tpt) cc_final: 0.6938 (tpp) REVERT: A 888 GLU cc_start: 0.6477 (tt0) cc_final: 0.5840 (tp30) REVERT: A 891 GLU cc_start: 0.6717 (pt0) cc_final: 0.6462 (pt0) REVERT: A 910 LYS cc_start: 0.6816 (mttt) cc_final: 0.6504 (mtmp) REVERT: A 920 LYS cc_start: 0.6931 (ttpp) cc_final: 0.6534 (ttmt) REVERT: A 922 VAL cc_start: 0.8389 (p) cc_final: 0.8119 (m) REVERT: A 934 ARG cc_start: 0.6197 (mtt180) cc_final: 0.5788 (mtp180) REVERT: A 937 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7791 (mm) REVERT: A 965 LYS cc_start: 0.8354 (mttp) cc_final: 0.7849 (mmpt) REVERT: A 1027 LYS cc_start: 0.7553 (mtpt) cc_final: 0.7302 (mttt) REVERT: A 1043 ARG cc_start: 0.7191 (mtm110) cc_final: 0.6588 (mtm110) REVERT: A 1057 MET cc_start: 0.7746 (ttp) cc_final: 0.7128 (tmm) REVERT: A 1059 GLU cc_start: 0.7293 (pt0) cc_final: 0.6926 (pt0) REVERT: A 1068 ARG cc_start: 0.7737 (OUTLIER) cc_final: 0.6305 (mmt90) REVERT: A 1087 ASN cc_start: 0.8535 (t0) cc_final: 0.8217 (t0) REVERT: A 1122 ASP cc_start: 0.7679 (m-30) cc_final: 0.7321 (m-30) REVERT: A 1129 GLU cc_start: 0.6953 (mp0) cc_final: 0.6609 (mp0) REVERT: A 1146 GLN cc_start: 0.8063 (mm110) cc_final: 0.7617 (mm-40) REVERT: A 1153 GLU cc_start: 0.7586 (tt0) cc_final: 0.7371 (tt0) REVERT: A 1170 MET cc_start: 0.8808 (OUTLIER) cc_final: 0.8506 (mtp) REVERT: A 1176 GLU cc_start: 0.6505 (pm20) cc_final: 0.6147 (pm20) REVERT: A 1182 LEU cc_start: 0.8440 (tp) cc_final: 0.8212 (tp) REVERT: A 1185 GLU cc_start: 0.6866 (OUTLIER) cc_final: 0.6388 (tt0) REVERT: A 1209 LYS cc_start: 0.7633 (tttm) cc_final: 0.7214 (mtpm) REVERT: A 1213 MET cc_start: 0.8685 (OUTLIER) cc_final: 0.7898 (ttt) REVERT: A 1214 ARG cc_start: 0.7659 (mtt180) cc_final: 0.7291 (mtt-85) REVERT: A 1231 GLN cc_start: 0.8008 (tt0) cc_final: 0.7780 (tt0) REVERT: A 1253 LYS cc_start: 0.7777 (pttt) cc_final: 0.7417 (ptpt) REVERT: A 1262 MET cc_start: 0.8388 (ttm) cc_final: 0.8120 (ttm) REVERT: A 1279 VAL cc_start: 0.8055 (OUTLIER) cc_final: 0.7826 (m) REVERT: A 1290 ASP cc_start: 0.7706 (t0) cc_final: 0.7305 (t0) REVERT: A 1307 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.6972 (pp20) REVERT: A 1311 LYS cc_start: 0.7424 (mttt) cc_final: 0.7102 (mtpp) REVERT: A 1321 MET cc_start: 0.7325 (ttm) cc_final: 0.7100 (mtp) REVERT: A 1330 LYS cc_start: 0.7423 (mttt) cc_final: 0.6650 (mttm) REVERT: A 1366 ARG cc_start: 0.7558 (mtm-85) cc_final: 0.7240 (mtm-85) REVERT: A 1373 LEU cc_start: 0.7352 (mt) cc_final: 0.7010 (mt) REVERT: A 1499 ARG cc_start: 0.6850 (tmt-80) cc_final: 0.5601 (tpm170) REVERT: A 1515 LYS cc_start: 0.7823 (mttt) cc_final: 0.7532 (mttm) REVERT: A 1535 LYS cc_start: 0.7305 (ttpt) cc_final: 0.6978 (mmmt) REVERT: A 1574 PHE cc_start: 0.7925 (p90) cc_final: 0.7666 (p90) REVERT: A 1581 PHE cc_start: 0.7698 (t80) cc_final: 0.7194 (t80) REVERT: A 1585 MET cc_start: 0.7515 (mmp) cc_final: 0.7178 (tpp) REVERT: A 1600 GLN cc_start: 0.6929 (mm-40) cc_final: 0.6651 (mm-40) REVERT: A 1662 VAL cc_start: 0.8100 (t) cc_final: 0.7809 (t) REVERT: A 1683 LYS cc_start: 0.7799 (ttpp) cc_final: 0.7298 (ttmm) REVERT: A 1689 ARG cc_start: 0.7773 (mtm180) cc_final: 0.7190 (mtp85) REVERT: A 1694 MET cc_start: 0.8230 (mmm) cc_final: 0.8008 (mmm) REVERT: A 1750 ARG cc_start: 0.7358 (ttm-80) cc_final: 0.6868 (ttm-80) REVERT: A 1755 LYS cc_start: 0.7297 (OUTLIER) cc_final: 0.6872 (mttm) REVERT: A 1774 MET cc_start: 0.7882 (ttm) cc_final: 0.7660 (ttm) REVERT: A 1807 LYS cc_start: 0.7937 (tppt) cc_final: 0.7615 (tppt) REVERT: A 1821 LYS cc_start: 0.6901 (mttm) cc_final: 0.6516 (tmtt) REVERT: A 1824 GLN cc_start: 0.7332 (mt0) cc_final: 0.6949 (mt0) REVERT: A 1827 GLN cc_start: 0.7299 (tt0) cc_final: 0.6907 (pt0) REVERT: A 1948 MET cc_start: 0.6485 (mmp) cc_final: 0.5882 (mmm) REVERT: A 1969 MET cc_start: 0.7957 (mmp) cc_final: 0.7516 (ttp) REVERT: A 2025 ILE cc_start: 0.8378 (mm) cc_final: 0.8137 (mp) REVERT: B 517 MET cc_start: 0.2492 (mmt) cc_final: 0.2115 (mmt) REVERT: B 757 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8681 (pp) REVERT: B 1015 MET cc_start: 0.6254 (ptm) cc_final: 0.5907 (ptt) REVERT: B 1139 MET cc_start: 0.2578 (OUTLIER) cc_final: 0.2144 (tmt) REVERT: B 1216 MET cc_start: 0.8586 (tpp) cc_final: 0.7368 (tpp) REVERT: B 1242 MET cc_start: 0.8415 (mmm) cc_final: 0.8212 (tpt) REVERT: B 1527 MET cc_start: 0.3111 (mpt) cc_final: 0.2400 (mmt) REVERT: B 1644 MET cc_start: 0.6281 (OUTLIER) cc_final: 0.5281 (mpp) REVERT: B 1706 MET cc_start: 0.8477 (mpt) cc_final: 0.8242 (mmp) REVERT: B 1930 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8936 (tm) REVERT: B 2002 ASN cc_start: 0.8805 (m-40) cc_final: 0.8425 (t0) REVERT: B 2163 LYS cc_start: 0.7503 (mptt) cc_final: 0.7180 (mmpt) REVERT: C 82 ASN cc_start: 0.8039 (m-40) cc_final: 0.7618 (m-40) REVERT: C 84 GLN cc_start: 0.7955 (mt0) cc_final: 0.7570 (mt0) REVERT: C 97 ARG cc_start: 0.6969 (mtt180) cc_final: 0.6430 (mtt180) REVERT: C 115 LYS cc_start: 0.8054 (mmtt) cc_final: 0.7801 (mmtm) REVERT: C 119 ASN cc_start: 0.8429 (t0) cc_final: 0.8124 (t0) REVERT: C 159 LYS cc_start: 0.8229 (mttt) cc_final: 0.7812 (mttm) REVERT: C 166 LYS cc_start: 0.7826 (mmtt) cc_final: 0.7461 (ttmt) REVERT: C 182 LYS cc_start: 0.7411 (tptp) cc_final: 0.6842 (mmmm) REVERT: C 233 ASP cc_start: 0.7813 (m-30) cc_final: 0.7459 (m-30) REVERT: C 243 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7324 (pm20) REVERT: C 254 LYS cc_start: 0.7866 (mttt) cc_final: 0.7143 (mmtp) REVERT: C 258 LYS cc_start: 0.8391 (tttt) cc_final: 0.7905 (tttp) REVERT: C 270 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8341 (mp) REVERT: C 308 ASP cc_start: 0.7884 (m-30) cc_final: 0.7095 (m-30) REVERT: C 310 ASN cc_start: 0.7646 (m-40) cc_final: 0.7168 (m-40) REVERT: C 340 LYS cc_start: 0.7962 (mmtt) cc_final: 0.7586 (mmmm) REVERT: C 351 SER cc_start: 0.8530 (m) cc_final: 0.8001 (t) REVERT: C 356 LYS cc_start: 0.8661 (mtmt) cc_final: 0.8306 (mtpp) REVERT: C 362 LYS cc_start: 0.8087 (mttt) cc_final: 0.7672 (tppp) REVERT: C 394 ASP cc_start: 0.7149 (t0) cc_final: 0.6553 (t0) REVERT: C 398 ASN cc_start: 0.7579 (m-40) cc_final: 0.6908 (m-40) REVERT: C 410 GLN cc_start: 0.7841 (mm110) cc_final: 0.7602 (mm-40) REVERT: C 437 ASP cc_start: 0.8083 (t0) cc_final: 0.7672 (t0) REVERT: C 441 ARG cc_start: 0.7378 (mmm160) cc_final: 0.6921 (mmm160) REVERT: C 494 LYS cc_start: 0.8503 (mmtp) cc_final: 0.7876 (mtmm) REVERT: C 497 ASP cc_start: 0.7079 (t0) cc_final: 0.6836 (t0) REVERT: C 533 GLU cc_start: 0.6336 (OUTLIER) cc_final: 0.2740 (tp30) REVERT: C 541 GLU cc_start: 0.7693 (tp30) cc_final: 0.7377 (tp30) REVERT: C 555 GLU cc_start: 0.7506 (mp0) cc_final: 0.7242 (mp0) REVERT: C 558 LYS cc_start: 0.8376 (tttt) cc_final: 0.8151 (tttm) REVERT: C 586 MET cc_start: 0.7591 (tpp) cc_final: 0.7265 (tmm) REVERT: C 596 ASP cc_start: 0.8538 (t0) cc_final: 0.8240 (t0) REVERT: C 600 GLU cc_start: 0.7753 (tt0) cc_final: 0.7494 (tp30) REVERT: C 624 LYS cc_start: 0.7344 (mttt) cc_final: 0.6975 (mtmm) REVERT: C 665 LYS cc_start: 0.8029 (mtpp) cc_final: 0.7713 (mttm) REVERT: C 669 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7974 (mtmm) REVERT: C 713 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7468 (tm-30) REVERT: C 721 GLN cc_start: 0.8081 (tp40) cc_final: 0.7789 (tp40) REVERT: C 722 ASP cc_start: 0.7444 (m-30) cc_final: 0.7114 (t0) REVERT: C 766 TRP cc_start: 0.7756 (m-10) cc_final: 0.7452 (m100) REVERT: C 804 LYS cc_start: 0.7581 (ttmm) cc_final: 0.7288 (ttmm) REVERT: C 842 MET cc_start: 0.8502 (tpt) cc_final: 0.8234 (tpt) REVERT: C 878 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7539 (mm-30) REVERT: C 881 LYS cc_start: 0.8414 (mtpp) cc_final: 0.8000 (mmmm) REVERT: C 882 LYS cc_start: 0.7882 (mtpp) cc_final: 0.7664 (mtpp) REVERT: C 887 ARG cc_start: 0.7372 (OUTLIER) cc_final: 0.7126 (ptm-80) REVERT: C 890 LYS cc_start: 0.7988 (tttt) cc_final: 0.7588 (tppp) REVERT: C 892 ILE cc_start: 0.8516 (mm) cc_final: 0.8211 (mt) REVERT: C 910 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7419 (mm-30) REVERT: C 953 LYS cc_start: 0.8339 (mmtt) cc_final: 0.8049 (mmmm) REVERT: C 955 LYS cc_start: 0.8206 (mmmm) cc_final: 0.7944 (mtpt) REVERT: D 21 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6733 (mm-30) REVERT: D 45 THR cc_start: 0.7978 (m) cc_final: 0.7164 (p) REVERT: D 56 GLU cc_start: 0.6975 (tt0) cc_final: 0.6068 (tp30) REVERT: D 67 LYS cc_start: 0.6677 (mmtp) cc_final: 0.6301 (mptt) REVERT: D 69 GLU cc_start: 0.6254 (mt-10) cc_final: 0.5626 (mt-10) REVERT: D 70 LEU cc_start: 0.7505 (tp) cc_final: 0.7118 (tp) REVERT: D 143 ARG cc_start: 0.6502 (mtm-85) cc_final: 0.6065 (mmm-85) REVERT: D 185 ASN cc_start: 0.6329 (m-40) cc_final: 0.6027 (m110) REVERT: D 193 MET cc_start: 0.6460 (ttp) cc_final: 0.5845 (mtp) REVERT: D 199 MET cc_start: 0.5371 (tmm) cc_final: 0.5145 (tmm) REVERT: F 35 GLN cc_start: 0.6292 (OUTLIER) cc_final: 0.6074 (mm-40) REVERT: G 17 GLU cc_start: 0.7284 (mt-10) cc_final: 0.6874 (mt-10) REVERT: G 21 GLU cc_start: 0.7365 (pt0) cc_final: 0.6828 (pt0) REVERT: G 33 GLN cc_start: 0.7587 (mt0) cc_final: 0.7310 (mt0) REVERT: G 37 ASN cc_start: 0.7166 (t0) cc_final: 0.6414 (t0) REVERT: G 43 SER cc_start: 0.6944 (t) cc_final: 0.5429 (p) REVERT: G 46 GLU cc_start: 0.7238 (pt0) cc_final: 0.6592 (pt0) REVERT: G 74 GLN cc_start: 0.4827 (OUTLIER) cc_final: 0.4429 (pt0) REVERT: G 225 ARG cc_start: 0.5685 (OUTLIER) cc_final: 0.5435 (tpt-90) REVERT: G 227 LYS cc_start: 0.7232 (tppt) cc_final: 0.6360 (tppp) REVERT: G 230 MET cc_start: 0.6194 (tmm) cc_final: 0.5820 (tmm) REVERT: H 22 ARG cc_start: 0.7250 (ttt180) cc_final: 0.6836 (ppt90) REVERT: H 39 GLU cc_start: 0.7912 (tt0) cc_final: 0.7612 (tm-30) REVERT: H 42 ARG cc_start: 0.8189 (mtm180) cc_final: 0.7301 (ttp80) REVERT: H 94 LEU cc_start: 0.9200 (tp) cc_final: 0.8966 (tp) REVERT: H 96 LYS cc_start: 0.7296 (mttt) cc_final: 0.6957 (mtpm) REVERT: H 105 GLN cc_start: 0.7928 (mm110) cc_final: 0.7314 (mm110) REVERT: H 110 ASP cc_start: 0.7572 (t0) cc_final: 0.7090 (m-30) REVERT: H 149 ARG cc_start: 0.7775 (ttp-170) cc_final: 0.6965 (ttm110) REVERT: H 156 LYS cc_start: 0.8392 (tttt) cc_final: 0.8181 (ttpp) REVERT: H 157 ILE cc_start: 0.8463 (mm) cc_final: 0.8063 (tp) REVERT: H 161 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8451 (tptm) REVERT: H 167 LYS cc_start: 0.7833 (ttmt) cc_final: 0.7533 (tttt) REVERT: H 176 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.7965 (tmtm) REVERT: H 225 HIS cc_start: 0.6661 (m-70) cc_final: 0.6276 (m-70) REVERT: H 251 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7898 (tm) REVERT: H 263 LEU cc_start: 0.5742 (OUTLIER) cc_final: 0.4946 (tt) REVERT: H 294 LYS cc_start: 0.7627 (ttpt) cc_final: 0.7366 (tttt) REVERT: H 314 LYS cc_start: 0.7615 (tptp) cc_final: 0.7142 (tppt) REVERT: H 316 LYS cc_start: 0.7764 (mtpt) cc_final: 0.7136 (mtmm) REVERT: H 324 SER cc_start: 0.8266 (m) cc_final: 0.7786 (p) REVERT: H 331 LYS cc_start: 0.7388 (mttt) cc_final: 0.6485 (mptt) REVERT: H 355 ARG cc_start: 0.7069 (ptt90) cc_final: 0.6335 (ttp80) REVERT: H 366 GLU cc_start: 0.6498 (mt-10) cc_final: 0.6004 (mt-10) REVERT: H 403 LYS cc_start: 0.7302 (mttt) cc_final: 0.6653 (mmtt) REVERT: H 406 LYS cc_start: 0.6982 (mttt) cc_final: 0.6220 (mptt) REVERT: H 415 GLN cc_start: 0.6799 (OUTLIER) cc_final: 0.6256 (mt0) REVERT: H 425 GLN cc_start: 0.6456 (tt0) cc_final: 0.5991 (tt0) REVERT: H 426 GLU cc_start: 0.7486 (tp30) cc_final: 0.6317 (tp30) REVERT: H 435 GLU cc_start: 0.6833 (tp30) cc_final: 0.6188 (tp30) REVERT: J 117 LYS cc_start: 0.7032 (mmtp) cc_final: 0.6385 (tppp) REVERT: J 130 LYS cc_start: 0.7617 (pttt) cc_final: 0.7196 (ptpp) REVERT: J 139 LEU cc_start: 0.8064 (mt) cc_final: 0.7714 (mm) REVERT: J 153 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7207 (mm-30) REVERT: J 175 LYS cc_start: 0.8360 (mtpt) cc_final: 0.7806 (mtpp) REVERT: J 231 SER cc_start: 0.8808 (t) cc_final: 0.8535 (t) REVERT: J 266 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.7949 (mmtm) REVERT: J 280 GLN cc_start: 0.8226 (mt0) cc_final: 0.7431 (mt0) REVERT: J 299 LYS cc_start: 0.7261 (mmmt) cc_final: 0.6699 (mmtt) REVERT: J 300 THR cc_start: 0.8247 (p) cc_final: 0.7977 (p) REVERT: J 301 MET cc_start: 0.6922 (mmm) cc_final: 0.6607 (tmm) REVERT: J 302 LYS cc_start: 0.7528 (tptt) cc_final: 0.7252 (tptt) REVERT: J 379 LYS cc_start: 0.8008 (mttp) cc_final: 0.7702 (mtpm) REVERT: J 396 LEU cc_start: 0.7418 (mt) cc_final: 0.6564 (mt) REVERT: J 399 GLU cc_start: 0.7073 (mt-10) cc_final: 0.6614 (mt-10) REVERT: J 418 GLU cc_start: 0.7323 (mt-10) cc_final: 0.7093 (mt-10) REVERT: J 427 LYS cc_start: 0.7456 (pttt) cc_final: 0.6641 (ptmm) REVERT: J 443 ASN cc_start: 0.7767 (t0) cc_final: 0.6823 (p0) REVERT: K 11 HIS cc_start: 0.6658 (m-70) cc_final: 0.6436 (m-70) REVERT: K 39 LYS cc_start: 0.7447 (ptpp) cc_final: 0.7204 (ptpp) REVERT: K 48 GLN cc_start: 0.7876 (pt0) cc_final: 0.7611 (pt0) REVERT: K 60 LYS cc_start: 0.7538 (mttt) cc_final: 0.7228 (mtmm) REVERT: K 64 GLN cc_start: 0.6685 (mt0) cc_final: 0.5981 (pp30) REVERT: K 65 GLU cc_start: 0.6932 (pp20) cc_final: 0.6486 (pp20) REVERT: K 105 LEU cc_start: 0.6826 (mt) cc_final: 0.6525 (tt) REVERT: K 164 LYS cc_start: 0.7278 (ttmt) cc_final: 0.6362 (tmmt) REVERT: K 173 LYS cc_start: 0.8145 (mmtt) cc_final: 0.7771 (mmtm) REVERT: K 202 MET cc_start: 0.6568 (ttt) cc_final: 0.5509 (tmt) REVERT: K 203 LYS cc_start: 0.6681 (mtpp) cc_final: 0.6172 (mtpp) REVERT: K 210 ASN cc_start: 0.6863 (m-40) cc_final: 0.6560 (m110) REVERT: L 5 LYS cc_start: 0.8081 (OUTLIER) cc_final: 0.7354 (tptp) REVERT: L 7 ARG cc_start: 0.7736 (mtp85) cc_final: 0.7528 (mtm180) REVERT: L 27 GLU cc_start: 0.6950 (mt-10) cc_final: 0.6688 (mt-10) REVERT: L 51 GLU cc_start: 0.7251 (tp30) cc_final: 0.6986 (tp30) REVERT: L 70 ARG cc_start: 0.6670 (mmp80) cc_final: 0.6341 (mmm160) REVERT: L 83 LYS cc_start: 0.8009 (tppt) cc_final: 0.7438 (tppp) REVERT: L 84 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7589 (mm-30) REVERT: L 107 ARG cc_start: 0.8236 (OUTLIER) cc_final: 0.6912 (ttm170) REVERT: L 110 GLN cc_start: 0.8149 (tp40) cc_final: 0.7599 (tp-100) REVERT: L 112 ASN cc_start: 0.8235 (p0) cc_final: 0.7610 (p0) REVERT: M 10 LYS cc_start: 0.7398 (tptt) cc_final: 0.6877 (mppt) REVERT: M 17 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7391 (mp0) REVERT: M 54 GLN cc_start: 0.7338 (OUTLIER) cc_final: 0.6738 (mp10) REVERT: M 61 LYS cc_start: 0.7850 (mtmt) cc_final: 0.6860 (mmmt) REVERT: M 101 LYS cc_start: 0.7698 (mttt) cc_final: 0.7478 (mttp) REVERT: M 107 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7451 (mm-30) REVERT: M 122 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.6458 (pp20) REVERT: M 133 LYS cc_start: 0.8103 (ttpt) cc_final: 0.7668 (tppp) REVERT: M 174 ARG cc_start: 0.7406 (OUTLIER) cc_final: 0.6904 (ttt90) REVERT: M 177 GLU cc_start: 0.7172 (tt0) cc_final: 0.6640 (tt0) REVERT: M 210 LYS cc_start: 0.8431 (mtpt) cc_final: 0.8076 (mmmm) REVERT: M 217 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7302 (mp0) REVERT: M 228 GLU cc_start: 0.6990 (pm20) cc_final: 0.6713 (pm20) REVERT: M 235 GLN cc_start: 0.6833 (mt0) cc_final: 0.6423 (mt0) REVERT: M 239 GLN cc_start: 0.5676 (mm-40) cc_final: 0.5249 (mm-40) REVERT: M 240 GLU cc_start: 0.6644 (mt-10) cc_final: 0.6177 (mm-30) REVERT: M 249 MET cc_start: 0.6925 (tpp) cc_final: 0.6127 (tpp) REVERT: N 20 GLU cc_start: 0.7313 (mm-30) cc_final: 0.7022 (mm-30) REVERT: N 24 ARG cc_start: 0.7259 (ttm-80) cc_final: 0.6861 (ttt-90) REVERT: N 50 LYS cc_start: 0.7132 (OUTLIER) cc_final: 0.6787 (mmmm) REVERT: N 63 ARG cc_start: 0.6993 (ptp90) cc_final: 0.6539 (ptp-170) REVERT: N 79 ARG cc_start: 0.7273 (ttt90) cc_final: 0.6505 (ttp-170) REVERT: N 102 GLU cc_start: 0.6838 (mm-30) cc_final: 0.6546 (mp0) REVERT: N 105 LYS cc_start: 0.7684 (mttt) cc_final: 0.6827 (mmtm) REVERT: N 128 ASP cc_start: 0.5085 (p0) cc_final: 0.4553 (p0) REVERT: N 131 GLU cc_start: 0.6647 (mm-30) cc_final: 0.6118 (tt0) REVERT: N 134 ASN cc_start: 0.6901 (m-40) cc_final: 0.6596 (t0) REVERT: N 209 ASN cc_start: 0.7535 (t0) cc_final: 0.6763 (t0) REVERT: N 213 SER cc_start: 0.8280 (t) cc_final: 0.7933 (p) REVERT: N 247 LYS cc_start: 0.7080 (mtpt) cc_final: 0.6536 (mtmm) REVERT: N 315 SER cc_start: 0.6928 (m) cc_final: 0.6553 (p) REVERT: N 322 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8119 (pp) REVERT: O 19 GLN cc_start: 0.6778 (mt0) cc_final: 0.6265 (mm-40) REVERT: O 41 GLN cc_start: 0.7220 (pt0) cc_final: 0.6846 (pm20) REVERT: O 42 LYS cc_start: 0.7351 (mtpp) cc_final: 0.6914 (mtmm) REVERT: O 61 ASN cc_start: 0.7776 (t0) cc_final: 0.7478 (t0) REVERT: O 79 GLU cc_start: 0.7434 (mt-10) cc_final: 0.6804 (mm-30) REVERT: O 100 GLU cc_start: 0.6801 (mm-30) cc_final: 0.5924 (mm-30) REVERT: O 154 GLU cc_start: 0.5974 (mm-30) cc_final: 0.4500 (tp30) REVERT: O 156 ARG cc_start: 0.4010 (mmt180) cc_final: 0.3562 (mmt180) REVERT: O 186 GLN cc_start: 0.6862 (tp40) cc_final: 0.6590 (tp-100) REVERT: O 187 LYS cc_start: 0.6664 (mtmt) cc_final: 0.5976 (mtmt) REVERT: O 190 GLU cc_start: 0.6720 (mm-30) cc_final: 0.6246 (pt0) REVERT: O 193 GLN cc_start: 0.7157 (tp-100) cc_final: 0.6836 (tp-100) REVERT: O 206 LYS cc_start: 0.7470 (tttp) cc_final: 0.7068 (mmmm) REVERT: O 239 LYS cc_start: 0.6702 (ttmt) cc_final: 0.6414 (ttmm) REVERT: O 247 LYS cc_start: 0.5964 (ttmm) cc_final: 0.5614 (tppp) REVERT: O 495 MET cc_start: 0.7301 (ptp) cc_final: 0.6254 (pp-130) REVERT: P 129 LYS cc_start: 0.6998 (mptt) cc_final: 0.6645 (mmmm) REVERT: P 131 THR cc_start: 0.7744 (m) cc_final: 0.7155 (p) REVERT: P 159 ASP cc_start: 0.6646 (t0) cc_final: 0.6390 (t0) REVERT: P 168 GLU cc_start: 0.6757 (tp30) cc_final: 0.6392 (tp30) REVERT: P 169 PHE cc_start: 0.8058 (t80) cc_final: 0.7769 (t80) REVERT: Q 464 LEU cc_start: 0.8854 (pp) cc_final: 0.8458 (mm) REVERT: Q 508 MET cc_start: 0.6658 (ptp) cc_final: 0.6273 (ppp) REVERT: Q 570 MET cc_start: 0.5495 (OUTLIER) cc_final: 0.4985 (ppp) REVERT: Q 958 MET cc_start: 0.4267 (ttp) cc_final: 0.3505 (tpt) REVERT: R 65 GLU cc_start: 0.8383 (mm-30) cc_final: 0.7655 (pm20) REVERT: S 50 LYS cc_start: 0.7520 (mmmt) cc_final: 0.7269 (mmmt) REVERT: S 53 GLU cc_start: 0.7054 (tt0) cc_final: 0.6525 (tp30) REVERT: S 73 GLN cc_start: 0.7248 (tp-100) cc_final: 0.6806 (tp-100) REVERT: S 77 GLU cc_start: 0.6783 (mt-10) cc_final: 0.6474 (mt-10) REVERT: S 113 LYS cc_start: 0.7770 (mtpt) cc_final: 0.7226 (mttp) REVERT: S 180 LYS cc_start: 0.8368 (mtmm) cc_final: 0.7742 (mttm) REVERT: S 191 LYS cc_start: 0.8244 (OUTLIER) cc_final: 0.7883 (mtpp) REVERT: S 236 GLN cc_start: 0.8131 (tp40) cc_final: 0.7569 (tp40) REVERT: S 267 TYR cc_start: 0.8038 (m-80) cc_final: 0.7291 (m-80) REVERT: S 315 ASN cc_start: 0.7971 (t0) cc_final: 0.7688 (t0) REVERT: S 390 ARG cc_start: 0.5575 (tpt-90) cc_final: 0.5221 (ttt180) REVERT: S 394 ASP cc_start: 0.5113 (p0) cc_final: 0.4874 (p0) REVERT: T 306 ILE cc_start: 0.8596 (mt) cc_final: 0.8363 (mt) REVERT: T 324 ASP cc_start: 0.7251 (t70) cc_final: 0.6913 (m-30) REVERT: T 382 MET cc_start: 0.7639 (mmt) cc_final: 0.7345 (mmp) REVERT: T 456 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7386 (mm) REVERT: T 468 GLU cc_start: 0.6393 (OUTLIER) cc_final: 0.6039 (mm-30) REVERT: W 3 PHE cc_start: 0.7530 (OUTLIER) cc_final: 0.6633 (t80) REVERT: W 118 ARG cc_start: 0.8169 (ttm-80) cc_final: 0.7668 (ttt180) REVERT: W 125 LYS cc_start: 0.7674 (mtpt) cc_final: 0.7280 (mtmm) REVERT: W 140 TYR cc_start: 0.7403 (OUTLIER) cc_final: 0.7160 (p90) REVERT: W 163 GLU cc_start: 0.7485 (mp0) cc_final: 0.6874 (mp0) REVERT: Y 66 LYS cc_start: 0.8482 (ttmt) cc_final: 0.7853 (tmtt) REVERT: b 28 ARG cc_start: 0.7568 (mpt-90) cc_final: 0.7065 (mpp80) REVERT: b 41 MET cc_start: 0.7811 (ttm) cc_final: 0.7533 (ttm) REVERT: b 52 ARG cc_start: 0.7882 (ttp80) cc_final: 0.6824 (ptp-170) REVERT: b 78 GLU cc_start: 0.7139 (tt0) cc_final: 0.6365 (pp20) REVERT: b 79 LYS cc_start: 0.8423 (pptt) cc_final: 0.7160 (mtpp) REVERT: b 82 LEU cc_start: 0.7824 (mm) cc_final: 0.7534 (mm) REVERT: b 93 LEU cc_start: 0.7970 (tp) cc_final: 0.7384 (mt) REVERT: d 45 ARG cc_start: 0.6930 (ttm-80) cc_final: 0.6729 (mmm-85) REVERT: e 23 GLN cc_start: 0.7729 (pt0) cc_final: 0.7525 (pt0) REVERT: e 38 ARG cc_start: 0.7299 (ttm110) cc_final: 0.7003 (ttm170) REVERT: e 50 MET cc_start: 0.8097 (ttt) cc_final: 0.7633 (ttt) REVERT: f 39 ARG cc_start: 0.5370 (mtt180) cc_final: 0.4996 (mmt90) REVERT: f 54 ASN cc_start: 0.7778 (t0) cc_final: 0.7576 (p0) REVERT: g 9 LYS cc_start: 0.8411 (tmtt) cc_final: 0.8059 (tmtt) REVERT: g 44 MET cc_start: 0.6139 (tpp) cc_final: 0.5816 (mmt) REVERT: g 70 SER cc_start: 0.8089 (OUTLIER) cc_final: 0.7802 (t) REVERT: h 11 ARG cc_start: 0.7698 (pmm-80) cc_final: 0.7432 (ptp90) REVERT: h 82 LEU cc_start: 0.7902 (OUTLIER) cc_final: 0.7531 (mm) REVERT: h 93 ARG cc_start: 0.6601 (mtp85) cc_final: 0.5921 (mmm-85) REVERT: h 94 GLN cc_start: 0.7372 (mm110) cc_final: 0.7128 (mm-40) REVERT: j 26 PHE cc_start: 0.7697 (m-80) cc_final: 0.7467 (m-80) REVERT: j 32 SER cc_start: 0.7833 (OUTLIER) cc_final: 0.7429 (m) REVERT: j 57 ARG cc_start: 0.6163 (OUTLIER) cc_final: 0.5710 (mmm160) REVERT: l 26 TRP cc_start: 0.7374 (t-100) cc_final: 0.6151 (t-100) REVERT: l 42 ASP cc_start: 0.7539 (m-30) cc_final: 0.7132 (t0) REVERT: m 23 GLU cc_start: 0.7452 (pt0) cc_final: 0.6997 (pm20) REVERT: m 25 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7183 (mm-30) REVERT: m 70 GLU cc_start: 0.7262 (mt-10) cc_final: 0.7056 (mt-10) REVERT: o 58 ARG cc_start: 0.6860 (mtm110) cc_final: 0.6557 (mtm-85) REVERT: o 153 LYS cc_start: 0.4270 (OUTLIER) cc_final: 0.3950 (ptmm) REVERT: o 185 HIS cc_start: 0.3735 (OUTLIER) cc_final: 0.3480 (m-70) REVERT: o 385 TYR cc_start: 0.5525 (m-80) cc_final: 0.5205 (m-80) REVERT: r 53 ASN cc_start: 0.7378 (m110) cc_final: 0.6963 (m-40) REVERT: t 1 MET cc_start: -0.0507 (OUTLIER) cc_final: -0.2780 (mtt) REVERT: u 48 GLU cc_start: 0.4172 (pm20) cc_final: 0.3657 (pm20) REVERT: v 85 GLN cc_start: 0.7470 (tt0) cc_final: 0.6949 (tp40) REVERT: y 99 GLN cc_start: 0.7765 (mm-40) cc_final: 0.6936 (mm110) REVERT: y 173 LYS cc_start: 0.6817 (tttm) cc_final: 0.6145 (ptmm) REVERT: y 174 LYS cc_start: 0.6912 (mtpp) cc_final: 0.6590 (mtmt) REVERT: y 175 ARG cc_start: 0.6917 (mtt180) cc_final: 0.6617 (mtp85) REVERT: y 183 MET cc_start: 0.6340 (mtm) cc_final: 0.5950 (mtp) outliers start: 396 outliers final: 268 residues processed: 2225 average time/residue: 1.6928 time to fit residues: 5258.6454 Evaluate side-chains 2302 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1983 time to evaluate : 7.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 293 VAL Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 492 LYS Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 840 VAL Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1042 SER Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ASP Chi-restraints excluded: chain A residue 1064 THR Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1162 THR Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1334 LYS Chi-restraints excluded: chain A residue 1411 ASP Chi-restraints excluded: chain A residue 1420 THR Chi-restraints excluded: chain A residue 1436 LEU Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1563 LYS Chi-restraints excluded: chain A residue 1660 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1712 SER Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1755 LYS Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1907 GLN Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2031 THR Chi-restraints excluded: chain A residue 2033 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain A residue 2048 TRP Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 879 ARG Chi-restraints excluded: chain B residue 1139 MET Chi-restraints excluded: chain B residue 1434 LEU Chi-restraints excluded: chain B residue 1439 LEU Chi-restraints excluded: chain B residue 1609 MET Chi-restraints excluded: chain B residue 1644 MET Chi-restraints excluded: chain B residue 1681 ILE Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 164 MET Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 402 SER Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 467 THR Chi-restraints excluded: chain C residue 475 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 585 ASP Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 678 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 839 ILE Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 862 TYR Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain F residue 21 LYS Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain G residue 74 GLN Chi-restraints excluded: chain G residue 225 ARG Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 108 ARG Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 168 LYS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 415 GLN Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 213 LYS Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 266 LYS Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 46 LYS Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain K residue 112 ILE Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 28 LEU Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 119 ASP Chi-restraints excluded: chain M residue 122 GLU Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 173 ILE Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain M residue 217 GLU Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 50 LYS Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 101 THR Chi-restraints excluded: chain N residue 322 LEU Chi-restraints excluded: chain O residue 18 ASP Chi-restraints excluded: chain O residue 50 LEU Chi-restraints excluded: chain O residue 89 ASP Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain O residue 209 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 248 VAL Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 893 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 144 GLU Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 302 SER Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 402 THR Chi-restraints excluded: chain S residue 406 ILE Chi-restraints excluded: chain S residue 413 PHE Chi-restraints excluded: chain T residue 332 GLN Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 399 VAL Chi-restraints excluded: chain T residue 417 LEU Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 456 LEU Chi-restraints excluded: chain T residue 468 GLU Chi-restraints excluded: chain T residue 490 ASN Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 604 SER Chi-restraints excluded: chain T residue 612 ILE Chi-restraints excluded: chain T residue 625 ILE Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 676 ILE Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 739 SER Chi-restraints excluded: chain T residue 764 ILE Chi-restraints excluded: chain W residue 3 PHE Chi-restraints excluded: chain W residue 8 VAL Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 135 CYS Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 140 TYR Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 203 VAL Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain Y residue 24 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain b residue 21 ARG Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain b residue 55 LYS Chi-restraints excluded: chain b residue 81 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 72 ILE Chi-restraints excluded: chain d residue 73 VAL Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 17 ILE Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 67 LEU Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 55 ILE Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 100 SER Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain l residue 10 LEU Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 39 ILE Chi-restraints excluded: chain l residue 52 LEU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 62 MET Chi-restraints excluded: chain l residue 91 THR Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 71 ASN Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 85 ILE Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 293 LEU Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 25 THR Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 87 ILE Chi-restraints excluded: chain p residue 89 LEU Chi-restraints excluded: chain p residue 92 SER Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 29 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 47 ASN Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain q residue 81 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 46 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain v residue 15 LEU Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 457 TRP Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Chi-restraints excluded: chain y residue 207 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1108 optimal weight: 0.6980 chunk 1167 optimal weight: 0.9990 chunk 1064 optimal weight: 0.9980 chunk 1135 optimal weight: 30.0000 chunk 1166 optimal weight: 0.8980 chunk 683 optimal weight: 0.0980 chunk 494 optimal weight: 0.8980 chunk 891 optimal weight: 6.9990 chunk 348 optimal weight: 30.0000 chunk 1025 optimal weight: 8.9990 chunk 1073 optimal weight: 8.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 553 ASN A 638 GLN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1538 ASN ** A1548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1618 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1481 GLN ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 776 ASN ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN L 128 GLN L 139 GLN M 147 ASN M 191 ASN N 72 GLN N 244 HIS ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN T 596 GLN W 158 ASN Z 13 GLN f 34 ASN ** n 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6291 moved from start: 0.3723 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 112280 Z= 0.173 Angle : 0.609 16.416 154436 Z= 0.307 Chirality : 0.042 0.354 17997 Planarity : 0.004 0.116 17650 Dihedral : 15.793 176.667 21593 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 2.68 % Allowed : 19.97 % Favored : 77.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 1.10 (0.08), residues: 11940 helix: 1.60 (0.07), residues: 5509 sheet: -0.18 (0.12), residues: 1749 loop : 0.19 (0.09), residues: 4682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRP t 88 HIS 0.007 0.001 HIS B1102 PHE 0.033 0.001 PHE J 97 TYR 0.024 0.001 TYR H 179 ARG 0.015 0.000 ARG H 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2366 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 2085 time to evaluate : 8.681 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: A 152 LYS cc_start: 0.7890 (tttp) cc_final: 0.7404 (ttmt) REVERT: A 187 LYS cc_start: 0.8249 (tttm) cc_final: 0.7876 (tttt) REVERT: A 253 GLN cc_start: 0.7857 (mt0) cc_final: 0.7582 (mt0) REVERT: A 274 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7593 (pp20) REVERT: A 277 LYS cc_start: 0.7996 (tttm) cc_final: 0.7562 (tttp) REVERT: A 291 LYS cc_start: 0.8271 (pttt) cc_final: 0.7955 (mtmt) REVERT: A 292 LYS cc_start: 0.8147 (mmtt) cc_final: 0.7809 (mmmm) REVERT: A 304 ASP cc_start: 0.6846 (p0) cc_final: 0.6217 (p0) REVERT: A 307 GLU cc_start: 0.7394 (mt-10) cc_final: 0.6818 (mt-10) REVERT: A 325 LYS cc_start: 0.8529 (mtpp) cc_final: 0.8201 (mtpp) REVERT: A 427 SER cc_start: 0.8769 (m) cc_final: 0.8465 (p) REVERT: A 465 GLU cc_start: 0.7209 (tp30) cc_final: 0.6662 (mm-30) REVERT: A 466 GLU cc_start: 0.7425 (tp30) cc_final: 0.6999 (tp30) REVERT: A 475 ASP cc_start: 0.7728 (m-30) cc_final: 0.7446 (m-30) REVERT: A 477 MET cc_start: 0.8518 (mtt) cc_final: 0.8252 (mtp) REVERT: A 524 LYS cc_start: 0.7575 (mmtm) cc_final: 0.6879 (mmtm) REVERT: A 546 LYS cc_start: 0.7803 (mmtp) cc_final: 0.7347 (mttt) REVERT: A 678 ARG cc_start: 0.7107 (ttm-80) cc_final: 0.6671 (ttt90) REVERT: A 690 LYS cc_start: 0.8077 (mmtt) cc_final: 0.7585 (mmtp) REVERT: A 693 LYS cc_start: 0.8262 (tttp) cc_final: 0.7563 (ttmt) REVERT: A 697 LYS cc_start: 0.6680 (mmmt) cc_final: 0.6324 (mttm) REVERT: A 743 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.7319 (mmpt) REVERT: A 757 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7293 (mm-30) REVERT: A 842 LYS cc_start: 0.7563 (tttm) cc_final: 0.7317 (tptm) REVERT: A 846 LYS cc_start: 0.7429 (ptpt) cc_final: 0.6435 (pttp) REVERT: A 865 ARG cc_start: 0.6798 (mtp-110) cc_final: 0.5854 (mtm110) REVERT: A 869 LYS cc_start: 0.7420 (tmmt) cc_final: 0.7170 (tmmt) REVERT: A 877 GLU cc_start: 0.6894 (mp0) cc_final: 0.6545 (mp0) REVERT: A 886 MET cc_start: 0.7678 (tpt) cc_final: 0.6896 (tpp) REVERT: A 888 GLU cc_start: 0.6535 (tt0) cc_final: 0.6163 (tt0) REVERT: A 891 GLU cc_start: 0.6649 (pt0) cc_final: 0.6404 (pp20) REVERT: A 910 LYS cc_start: 0.6825 (mttt) cc_final: 0.6513 (mtmp) REVERT: A 922 VAL cc_start: 0.8424 (p) cc_final: 0.8164 (m) REVERT: A 934 ARG cc_start: 0.6137 (mtt180) cc_final: 0.5724 (mtp180) REVERT: A 937 LEU cc_start: 0.8007 (OUTLIER) cc_final: 0.7748 (mm) REVERT: A 965 LYS cc_start: 0.8348 (mttp) cc_final: 0.7854 (mmpt) REVERT: A 1027 LYS cc_start: 0.7640 (mtpt) cc_final: 0.7433 (mttp) REVERT: A 1043 ARG cc_start: 0.7105 (mtm110) cc_final: 0.6557 (mtm110) REVERT: A 1057 MET cc_start: 0.7652 (ttp) cc_final: 0.6941 (tmm) REVERT: A 1059 GLU cc_start: 0.7270 (pt0) cc_final: 0.6931 (pt0) REVERT: A 1068 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.6322 (mmt90) REVERT: A 1129 GLU cc_start: 0.6945 (mp0) cc_final: 0.6608 (mp0) REVERT: A 1146 GLN cc_start: 0.7940 (mm110) cc_final: 0.7505 (mm-40) REVERT: A 1149 SER cc_start: 0.7893 (p) cc_final: 0.7644 (t) REVERT: A 1153 GLU cc_start: 0.7589 (tt0) cc_final: 0.7379 (tt0) REVERT: A 1170 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.8621 (mtp) REVERT: A 1176 GLU cc_start: 0.6500 (pm20) cc_final: 0.6160 (pm20) REVERT: A 1182 LEU cc_start: 0.8492 (tp) cc_final: 0.8289 (tp) REVERT: A 1185 GLU cc_start: 0.6857 (OUTLIER) cc_final: 0.6384 (tt0) REVERT: A 1209 LYS cc_start: 0.7659 (tttm) cc_final: 0.7207 (mtpm) REVERT: A 1213 MET cc_start: 0.8612 (OUTLIER) cc_final: 0.7715 (ttt) REVERT: A 1214 ARG cc_start: 0.7638 (mtt180) cc_final: 0.7308 (mtt-85) REVERT: A 1231 GLN cc_start: 0.7987 (tt0) cc_final: 0.7772 (tt0) REVERT: A 1253 LYS cc_start: 0.7663 (pttt) cc_final: 0.7301 (ptpt) REVERT: A 1262 MET cc_start: 0.8391 (ttm) cc_final: 0.8103 (ttm) REVERT: A 1277 GLU cc_start: 0.6899 (tp30) cc_final: 0.6695 (mm-30) REVERT: A 1279 VAL cc_start: 0.8033 (OUTLIER) cc_final: 0.7826 (m) REVERT: A 1290 ASP cc_start: 0.7662 (t0) cc_final: 0.7247 (t0) REVERT: A 1307 GLU cc_start: 0.7260 (OUTLIER) cc_final: 0.6895 (pp20) REVERT: A 1311 LYS cc_start: 0.7385 (mttt) cc_final: 0.7114 (mtpp) REVERT: A 1330 LYS cc_start: 0.7378 (mttt) cc_final: 0.6564 (mttm) REVERT: A 1366 ARG cc_start: 0.7487 (mtm-85) cc_final: 0.7170 (mtm-85) REVERT: A 1373 LEU cc_start: 0.7346 (mt) cc_final: 0.6972 (mt) REVERT: A 1499 ARG cc_start: 0.6658 (tmt-80) cc_final: 0.5564 (tpp-160) REVERT: A 1515 LYS cc_start: 0.7806 (mttt) cc_final: 0.7524 (mttm) REVERT: A 1535 LYS cc_start: 0.7186 (ttpt) cc_final: 0.6935 (mmmt) REVERT: A 1543 ARG cc_start: 0.7399 (ttp80) cc_final: 0.6964 (ttp80) REVERT: A 1574 PHE cc_start: 0.7938 (p90) cc_final: 0.7696 (p90) REVERT: A 1581 PHE cc_start: 0.7713 (t80) cc_final: 0.7211 (t80) REVERT: A 1585 MET cc_start: 0.7511 (mmp) cc_final: 0.7173 (tpp) REVERT: A 1600 GLN cc_start: 0.6959 (mm-40) cc_final: 0.6659 (mm-40) REVERT: A 1662 VAL cc_start: 0.8116 (t) cc_final: 0.7805 (t) REVERT: A 1683 LYS cc_start: 0.7757 (ttpp) cc_final: 0.7233 (ttmm) REVERT: A 1689 ARG cc_start: 0.7763 (mtm180) cc_final: 0.7147 (mtp85) REVERT: A 1694 MET cc_start: 0.8263 (mmm) cc_final: 0.8036 (mmm) REVERT: A 1750 ARG cc_start: 0.7376 (ttm-80) cc_final: 0.6877 (ttm-80) REVERT: A 1755 LYS cc_start: 0.7302 (OUTLIER) cc_final: 0.6907 (mttm) REVERT: A 1774 MET cc_start: 0.7898 (ttm) cc_final: 0.7666 (ttm) REVERT: A 1806 MET cc_start: 0.8155 (mmm) cc_final: 0.7516 (mmm) REVERT: A 1807 LYS cc_start: 0.7944 (tppt) cc_final: 0.7621 (tppt) REVERT: A 1821 LYS cc_start: 0.6913 (mttm) cc_final: 0.6528 (tmtt) REVERT: A 1824 GLN cc_start: 0.7331 (mt0) cc_final: 0.6955 (mt0) REVERT: A 1827 GLN cc_start: 0.7289 (tt0) cc_final: 0.6909 (pt0) REVERT: A 1948 MET cc_start: 0.6466 (mmp) cc_final: 0.6092 (mmm) REVERT: A 2007 ARG cc_start: 0.5439 (ttm170) cc_final: 0.4563 (ttm170) REVERT: A 2013 ARG cc_start: 0.7927 (tpm-80) cc_final: 0.7716 (ttm-80) REVERT: A 2025 ILE cc_start: 0.8274 (mm) cc_final: 0.8070 (mp) REVERT: B 757 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8712 (pp) REVERT: B 1139 MET cc_start: 0.2560 (OUTLIER) cc_final: 0.2154 (tmt) REVERT: B 1379 MET cc_start: 0.3137 (mmt) cc_final: 0.2935 (mmp) REVERT: B 1495 MET cc_start: 0.8444 (mmp) cc_final: 0.7875 (pp-130) REVERT: B 1527 MET cc_start: 0.3195 (mpt) cc_final: 0.2557 (mmt) REVERT: B 1644 MET cc_start: 0.6367 (OUTLIER) cc_final: 0.5346 (mpp) REVERT: B 1706 MET cc_start: 0.8448 (mpt) cc_final: 0.8226 (mmp) REVERT: B 1930 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8929 (tm) REVERT: B 2002 ASN cc_start: 0.8638 (m-40) cc_final: 0.8398 (t0) REVERT: B 2163 LYS cc_start: 0.7452 (mptt) cc_final: 0.7034 (mmpt) REVERT: C 82 ASN cc_start: 0.8027 (m-40) cc_final: 0.7602 (m-40) REVERT: C 84 GLN cc_start: 0.7868 (mt0) cc_final: 0.7488 (mt0) REVERT: C 97 ARG cc_start: 0.7201 (mtt180) cc_final: 0.6396 (mtt180) REVERT: C 115 LYS cc_start: 0.8066 (mmtt) cc_final: 0.7814 (mmtm) REVERT: C 119 ASN cc_start: 0.8354 (t0) cc_final: 0.8048 (t0) REVERT: C 159 LYS cc_start: 0.8170 (mttt) cc_final: 0.7739 (mttm) REVERT: C 166 LYS cc_start: 0.7888 (mmtt) cc_final: 0.7482 (ttmt) REVERT: C 182 LYS cc_start: 0.7376 (tptp) cc_final: 0.6817 (mmmm) REVERT: C 233 ASP cc_start: 0.7708 (m-30) cc_final: 0.7326 (m-30) REVERT: C 243 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7316 (pm20) REVERT: C 254 LYS cc_start: 0.7825 (mttt) cc_final: 0.7096 (mmtp) REVERT: C 258 LYS cc_start: 0.8364 (tttt) cc_final: 0.7873 (tttp) REVERT: C 302 ASN cc_start: 0.7947 (t0) cc_final: 0.7669 (t160) REVERT: C 308 ASP cc_start: 0.7873 (m-30) cc_final: 0.7102 (m-30) REVERT: C 310 ASN cc_start: 0.7494 (m-40) cc_final: 0.7074 (m-40) REVERT: C 340 LYS cc_start: 0.7964 (mmtt) cc_final: 0.7625 (mmmm) REVERT: C 347 ARG cc_start: 0.8099 (mtp85) cc_final: 0.7594 (mtt-85) REVERT: C 356 LYS cc_start: 0.8639 (mtmt) cc_final: 0.8265 (mmmm) REVERT: C 360 ARG cc_start: 0.7079 (ttp80) cc_final: 0.6815 (mtm-85) REVERT: C 362 LYS cc_start: 0.7999 (mttt) cc_final: 0.7708 (tppp) REVERT: C 398 ASN cc_start: 0.7486 (m-40) cc_final: 0.6795 (m-40) REVERT: C 410 GLN cc_start: 0.7803 (mm110) cc_final: 0.7508 (mm-40) REVERT: C 437 ASP cc_start: 0.8031 (t0) cc_final: 0.7640 (t0) REVERT: C 441 ARG cc_start: 0.7437 (mmm160) cc_final: 0.6982 (mmm160) REVERT: C 494 LYS cc_start: 0.8499 (mmtp) cc_final: 0.7871 (mtmm) REVERT: C 533 GLU cc_start: 0.6274 (OUTLIER) cc_final: 0.4048 (tt0) REVERT: C 541 GLU cc_start: 0.7688 (tp30) cc_final: 0.7438 (tp30) REVERT: C 555 GLU cc_start: 0.7470 (mp0) cc_final: 0.7212 (mp0) REVERT: C 558 LYS cc_start: 0.8285 (tttt) cc_final: 0.8068 (tttm) REVERT: C 600 GLU cc_start: 0.7700 (tt0) cc_final: 0.7466 (tp30) REVERT: C 624 LYS cc_start: 0.7329 (mttt) cc_final: 0.6914 (mtmm) REVERT: C 665 LYS cc_start: 0.8027 (mtpp) cc_final: 0.7727 (mttm) REVERT: C 713 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7465 (tm-30) REVERT: C 721 GLN cc_start: 0.8120 (tp40) cc_final: 0.7832 (tp40) REVERT: C 722 ASP cc_start: 0.7421 (m-30) cc_final: 0.7082 (t0) REVERT: C 766 TRP cc_start: 0.7760 (m-10) cc_final: 0.7476 (m100) REVERT: C 804 LYS cc_start: 0.7579 (ttmm) cc_final: 0.7340 (ttmm) REVERT: C 842 MET cc_start: 0.8502 (tpt) cc_final: 0.8227 (tpt) REVERT: C 852 THR cc_start: 0.8235 (p) cc_final: 0.7880 (t) REVERT: C 878 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7428 (mm-30) REVERT: C 881 LYS cc_start: 0.8418 (mtpp) cc_final: 0.7973 (mmmm) REVERT: C 887 ARG cc_start: 0.7332 (OUTLIER) cc_final: 0.7050 (ptm-80) REVERT: C 890 LYS cc_start: 0.8035 (tttt) cc_final: 0.7632 (tppp) REVERT: C 892 ILE cc_start: 0.8511 (mm) cc_final: 0.8219 (mt) REVERT: C 910 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7386 (mm-30) REVERT: C 953 LYS cc_start: 0.8360 (mmtt) cc_final: 0.8061 (mmmm) REVERT: C 955 LYS cc_start: 0.8159 (mmmm) cc_final: 0.7924 (mtpt) REVERT: D 21 GLU cc_start: 0.6987 (mt-10) cc_final: 0.6678 (mm-30) REVERT: D 45 THR cc_start: 0.7868 (m) cc_final: 0.7053 (p) REVERT: D 67 LYS cc_start: 0.6635 (mmtp) cc_final: 0.6273 (mptt) REVERT: D 69 GLU cc_start: 0.6246 (mt-10) cc_final: 0.5602 (mt-10) REVERT: D 70 LEU cc_start: 0.7417 (tp) cc_final: 0.7029 (tp) REVERT: D 81 ILE cc_start: 0.7926 (mt) cc_final: 0.7632 (mm) REVERT: D 103 ASN cc_start: 0.6436 (m-40) cc_final: 0.6120 (m110) REVERT: D 143 ARG cc_start: 0.6496 (mtm-85) cc_final: 0.6099 (mmm-85) REVERT: D 163 MET cc_start: 0.8274 (mmt) cc_final: 0.7691 (mmp) REVERT: D 185 ASN cc_start: 0.6331 (m-40) cc_final: 0.6026 (m110) REVERT: D 193 MET cc_start: 0.6525 (ttp) cc_final: 0.5868 (mtp) REVERT: D 199 MET cc_start: 0.5304 (tmm) cc_final: 0.5065 (tmm) REVERT: F 35 GLN cc_start: 0.6323 (OUTLIER) cc_final: 0.6110 (mm-40) REVERT: F 52 GLU cc_start: 0.8474 (mp0) cc_final: 0.8164 (mp0) REVERT: G 17 GLU cc_start: 0.7355 (mt-10) cc_final: 0.6891 (mt-10) REVERT: G 21 GLU cc_start: 0.7314 (pt0) cc_final: 0.6778 (pt0) REVERT: G 22 SER cc_start: 0.8596 (t) cc_final: 0.8263 (p) REVERT: G 33 GLN cc_start: 0.7601 (mt0) cc_final: 0.7318 (mt0) REVERT: G 37 ASN cc_start: 0.7169 (t0) cc_final: 0.6393 (t0) REVERT: G 43 SER cc_start: 0.6896 (t) cc_final: 0.5437 (p) REVERT: G 46 GLU cc_start: 0.7188 (pt0) cc_final: 0.6645 (pt0) REVERT: G 52 ARG cc_start: 0.5756 (mtm-85) cc_final: 0.5076 (ttm-80) REVERT: G 227 LYS cc_start: 0.7210 (tppt) cc_final: 0.6357 (tppp) REVERT: G 230 MET cc_start: 0.6074 (tmm) cc_final: 0.5723 (tmm) REVERT: H 13 PHE cc_start: 0.7694 (t80) cc_final: 0.7459 (t80) REVERT: H 22 ARG cc_start: 0.7282 (ttt180) cc_final: 0.6864 (ppt90) REVERT: H 39 GLU cc_start: 0.7905 (tt0) cc_final: 0.7541 (tm-30) REVERT: H 42 ARG cc_start: 0.8157 (mtm180) cc_final: 0.7272 (ttp80) REVERT: H 94 LEU cc_start: 0.9155 (tp) cc_final: 0.8937 (tp) REVERT: H 96 LYS cc_start: 0.7243 (mttt) cc_final: 0.6894 (mtpm) REVERT: H 105 GLN cc_start: 0.7803 (mm110) cc_final: 0.7194 (mm110) REVERT: H 108 ARG cc_start: 0.6817 (OUTLIER) cc_final: 0.5926 (mtm-85) REVERT: H 110 ASP cc_start: 0.7557 (t0) cc_final: 0.6991 (m-30) REVERT: H 149 ARG cc_start: 0.7801 (ttp-170) cc_final: 0.7035 (ttm110) REVERT: H 156 LYS cc_start: 0.8333 (tttt) cc_final: 0.8133 (ttpp) REVERT: H 157 ILE cc_start: 0.8441 (mm) cc_final: 0.8111 (tp) REVERT: H 161 LYS cc_start: 0.8678 (OUTLIER) cc_final: 0.8390 (tptm) REVERT: H 167 LYS cc_start: 0.7643 (ttmt) cc_final: 0.7359 (tttt) REVERT: H 176 LYS cc_start: 0.8276 (OUTLIER) cc_final: 0.8007 (tptp) REVERT: H 184 GLN cc_start: 0.8808 (mm-40) cc_final: 0.8548 (mm110) REVERT: H 225 HIS cc_start: 0.6597 (m-70) cc_final: 0.6346 (m-70) REVERT: H 251 LEU cc_start: 0.8109 (OUTLIER) cc_final: 0.7840 (pp) REVERT: H 263 LEU cc_start: 0.6032 (OUTLIER) cc_final: 0.5243 (tt) REVERT: H 294 LYS cc_start: 0.7630 (ttpt) cc_final: 0.7290 (tttm) REVERT: H 314 LYS cc_start: 0.7646 (tptp) cc_final: 0.7191 (tppt) REVERT: H 316 LYS cc_start: 0.7762 (mtpt) cc_final: 0.7146 (mtmm) REVERT: H 324 SER cc_start: 0.8184 (m) cc_final: 0.7705 (p) REVERT: H 331 LYS cc_start: 0.7355 (mttt) cc_final: 0.6446 (mptt) REVERT: H 350 MET cc_start: 0.8529 (mmm) cc_final: 0.7977 (mmt) REVERT: H 355 ARG cc_start: 0.6946 (ptt90) cc_final: 0.6204 (ttp80) REVERT: H 366 GLU cc_start: 0.6480 (mt-10) cc_final: 0.5957 (mt-10) REVERT: H 403 LYS cc_start: 0.7328 (mttt) cc_final: 0.6696 (mmtt) REVERT: H 406 LYS cc_start: 0.6858 (mttt) cc_final: 0.6235 (mptt) REVERT: H 415 GLN cc_start: 0.6672 (OUTLIER) cc_final: 0.6156 (mt0) REVERT: H 425 GLN cc_start: 0.6442 (tt0) cc_final: 0.5994 (tt0) REVERT: H 426 GLU cc_start: 0.7451 (tp30) cc_final: 0.6300 (tp30) REVERT: H 435 GLU cc_start: 0.6840 (tp30) cc_final: 0.6251 (tp30) REVERT: J 117 LYS cc_start: 0.7014 (mmtp) cc_final: 0.6387 (tppp) REVERT: J 139 LEU cc_start: 0.7980 (mt) cc_final: 0.7652 (mm) REVERT: J 153 GLU cc_start: 0.7344 (mm-30) cc_final: 0.7079 (mm-30) REVERT: J 175 LYS cc_start: 0.8269 (mtpt) cc_final: 0.7727 (mtpp) REVERT: J 231 SER cc_start: 0.8790 (t) cc_final: 0.8498 (t) REVERT: J 266 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8013 (mmtm) REVERT: J 280 GLN cc_start: 0.8167 (mt0) cc_final: 0.7485 (mt0) REVERT: J 299 LYS cc_start: 0.7185 (mmmt) cc_final: 0.6656 (mmtt) REVERT: J 300 THR cc_start: 0.8157 (p) cc_final: 0.7906 (p) REVERT: J 301 MET cc_start: 0.6806 (mmm) cc_final: 0.6585 (mmm) REVERT: J 302 LYS cc_start: 0.7413 (tptt) cc_final: 0.7146 (tptt) REVERT: J 379 LYS cc_start: 0.7973 (mttp) cc_final: 0.7578 (mttm) REVERT: J 396 LEU cc_start: 0.7319 (mt) cc_final: 0.6458 (mt) REVERT: J 399 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6541 (mt-10) REVERT: J 427 LYS cc_start: 0.7462 (pttt) cc_final: 0.6733 (ptmm) REVERT: J 443 ASN cc_start: 0.7715 (t0) cc_final: 0.6806 (p0) REVERT: K 48 GLN cc_start: 0.7835 (pt0) cc_final: 0.7568 (pt0) REVERT: K 60 LYS cc_start: 0.7535 (mttt) cc_final: 0.7233 (mtmm) REVERT: K 64 GLN cc_start: 0.6650 (mt0) cc_final: 0.5961 (pp30) REVERT: K 65 GLU cc_start: 0.6893 (pp20) cc_final: 0.6421 (pp20) REVERT: K 75 GLN cc_start: 0.7589 (tp-100) cc_final: 0.7143 (tp-100) REVERT: K 105 LEU cc_start: 0.6765 (mt) cc_final: 0.6461 (tt) REVERT: K 120 ASP cc_start: 0.8139 (t0) cc_final: 0.7805 (t70) REVERT: K 162 GLU cc_start: 0.6531 (mp0) cc_final: 0.6216 (mp0) REVERT: K 164 LYS cc_start: 0.7255 (ttmt) cc_final: 0.6332 (tmmt) REVERT: K 173 LYS cc_start: 0.8164 (mmtt) cc_final: 0.7794 (mmtm) REVERT: K 202 MET cc_start: 0.6567 (ttt) cc_final: 0.5714 (tmt) REVERT: K 203 LYS cc_start: 0.6651 (mtpp) cc_final: 0.6138 (mtpp) REVERT: K 210 ASN cc_start: 0.6832 (m-40) cc_final: 0.6524 (m110) REVERT: L 5 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7355 (tptp) REVERT: L 7 ARG cc_start: 0.7750 (mtp85) cc_final: 0.7542 (mtm180) REVERT: L 27 GLU cc_start: 0.6941 (mt-10) cc_final: 0.6661 (mt-10) REVERT: L 31 ARG cc_start: 0.7440 (ttt90) cc_final: 0.7172 (ttp-110) REVERT: L 51 GLU cc_start: 0.7231 (tp30) cc_final: 0.6976 (tp30) REVERT: L 70 ARG cc_start: 0.6693 (mmp80) cc_final: 0.6344 (mmm-85) REVERT: L 83 LYS cc_start: 0.7986 (tppt) cc_final: 0.7365 (tptm) REVERT: L 84 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7506 (mm-30) REVERT: L 89 LYS cc_start: 0.7963 (ttpt) cc_final: 0.7692 (ttmm) REVERT: L 107 ARG cc_start: 0.8189 (OUTLIER) cc_final: 0.7829 (ttp80) REVERT: L 110 GLN cc_start: 0.8170 (tp40) cc_final: 0.7636 (tp-100) REVERT: L 112 ASN cc_start: 0.8248 (p0) cc_final: 0.7644 (p0) REVERT: M 5 ARG cc_start: 0.7648 (mpp80) cc_final: 0.7276 (mmt90) REVERT: M 10 LYS cc_start: 0.7442 (tptt) cc_final: 0.6875 (mppt) REVERT: M 17 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7380 (mt-10) REVERT: M 54 GLN cc_start: 0.7233 (OUTLIER) cc_final: 0.6662 (mp10) REVERT: M 61 LYS cc_start: 0.7890 (mtmt) cc_final: 0.6854 (mmmt) REVERT: M 101 LYS cc_start: 0.7687 (mttt) cc_final: 0.7399 (mttp) REVERT: M 107 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7465 (mm-30) REVERT: M 122 GLU cc_start: 0.6613 (OUTLIER) cc_final: 0.6301 (pp20) REVERT: M 133 LYS cc_start: 0.8086 (ttpt) cc_final: 0.7645 (ttmm) REVERT: M 174 ARG cc_start: 0.7573 (OUTLIER) cc_final: 0.7092 (ttt90) REVERT: M 177 GLU cc_start: 0.7135 (tt0) cc_final: 0.6621 (tt0) REVERT: M 210 LYS cc_start: 0.8432 (mtpt) cc_final: 0.8088 (mmmm) REVERT: M 228 GLU cc_start: 0.6952 (pm20) cc_final: 0.6670 (pm20) REVERT: M 235 GLN cc_start: 0.6837 (mt0) cc_final: 0.6434 (mt0) REVERT: M 239 GLN cc_start: 0.5678 (mm-40) cc_final: 0.5258 (mm-40) REVERT: M 240 GLU cc_start: 0.6648 (mt-10) cc_final: 0.6185 (mm-30) REVERT: M 245 GLU cc_start: 0.7492 (tt0) cc_final: 0.7213 (tt0) REVERT: M 249 MET cc_start: 0.7028 (tpp) cc_final: 0.6219 (tpp) REVERT: N 20 GLU cc_start: 0.7272 (mm-30) cc_final: 0.7014 (mm-30) REVERT: N 24 ARG cc_start: 0.7350 (ttm-80) cc_final: 0.6958 (ttt-90) REVERT: N 50 LYS cc_start: 0.7171 (mtpp) cc_final: 0.6798 (mmmm) REVERT: N 63 ARG cc_start: 0.6985 (ptp90) cc_final: 0.6582 (ptp-170) REVERT: N 79 ARG cc_start: 0.7290 (ttt90) cc_final: 0.6633 (ttp-170) REVERT: N 102 GLU cc_start: 0.6830 (mm-30) cc_final: 0.6516 (mp0) REVERT: N 105 LYS cc_start: 0.7690 (mttt) cc_final: 0.6912 (mmtm) REVERT: N 128 ASP cc_start: 0.5016 (p0) cc_final: 0.4617 (p0) REVERT: N 131 GLU cc_start: 0.6702 (mm-30) cc_final: 0.6269 (mt-10) REVERT: N 134 ASN cc_start: 0.6900 (m-40) cc_final: 0.6525 (t0) REVERT: N 138 LYS cc_start: 0.6780 (mtmt) cc_final: 0.6418 (mtmm) REVERT: N 209 ASN cc_start: 0.7522 (t0) cc_final: 0.6751 (t0) REVERT: N 213 SER cc_start: 0.8283 (t) cc_final: 0.7911 (p) REVERT: N 247 LYS cc_start: 0.7104 (mtpt) cc_final: 0.6559 (mtmm) REVERT: N 315 SER cc_start: 0.6907 (m) cc_final: 0.6522 (p) REVERT: N 322 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8139 (pp) REVERT: O 19 GLN cc_start: 0.6806 (mt0) cc_final: 0.6272 (mm-40) REVERT: O 41 GLN cc_start: 0.7139 (pt0) cc_final: 0.6760 (pm20) REVERT: O 42 LYS cc_start: 0.7322 (mtpp) cc_final: 0.6983 (mtmm) REVERT: O 61 ASN cc_start: 0.7816 (t0) cc_final: 0.7512 (t0) REVERT: O 79 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6802 (mm-30) REVERT: O 89 ASP cc_start: 0.6807 (t0) cc_final: 0.6597 (t0) REVERT: O 90 MET cc_start: 0.7175 (mtm) cc_final: 0.6866 (mtm) REVERT: O 154 GLU cc_start: 0.5946 (mm-30) cc_final: 0.4515 (tp30) REVERT: O 156 ARG cc_start: 0.4222 (mmt180) cc_final: 0.3609 (mmt180) REVERT: O 181 ARG cc_start: 0.6979 (ttp-110) cc_final: 0.6766 (ttp-110) REVERT: O 186 GLN cc_start: 0.6819 (tp40) cc_final: 0.6573 (mm-40) REVERT: O 187 LYS cc_start: 0.6701 (mtmt) cc_final: 0.6063 (mttt) REVERT: O 190 GLU cc_start: 0.6714 (mm-30) cc_final: 0.6229 (pt0) REVERT: O 193 GLN cc_start: 0.7110 (tp-100) cc_final: 0.6792 (tp-100) REVERT: O 206 LYS cc_start: 0.7477 (tttp) cc_final: 0.7085 (mmmm) REVERT: O 239 LYS cc_start: 0.6969 (ttmt) cc_final: 0.6676 (ttmm) REVERT: O 247 LYS cc_start: 0.6028 (ttmm) cc_final: 0.5625 (tppp) REVERT: O 495 MET cc_start: 0.7160 (ptp) cc_final: 0.6197 (pp-130) REVERT: P 129 LYS cc_start: 0.6959 (mptt) cc_final: 0.6603 (mmmm) REVERT: P 131 THR cc_start: 0.7632 (m) cc_final: 0.7038 (p) REVERT: P 162 LYS cc_start: 0.7286 (mppt) cc_final: 0.6497 (mmtm) REVERT: P 168 GLU cc_start: 0.6739 (tp30) cc_final: 0.6355 (tp30) REVERT: P 169 PHE cc_start: 0.8072 (t80) cc_final: 0.7697 (t80) REVERT: Q 464 LEU cc_start: 0.8856 (pp) cc_final: 0.8461 (mm) REVERT: Q 508 MET cc_start: 0.6775 (ptp) cc_final: 0.6445 (ppp) REVERT: Q 570 MET cc_start: 0.5368 (OUTLIER) cc_final: 0.4875 (ppp) REVERT: Q 805 MET cc_start: 0.1953 (ptt) cc_final: 0.1221 (pmm) REVERT: Q 958 MET cc_start: 0.4360 (ttp) cc_final: 0.3548 (tpt) REVERT: R 65 GLU cc_start: 0.8424 (mm-30) cc_final: 0.7417 (pm20) REVERT: S 50 LYS cc_start: 0.7580 (mmmt) cc_final: 0.7368 (mmmt) REVERT: S 53 GLU cc_start: 0.7069 (tt0) cc_final: 0.6523 (tp30) REVERT: S 73 GLN cc_start: 0.7294 (tp-100) cc_final: 0.7018 (tp-100) REVERT: S 77 GLU cc_start: 0.6706 (mt-10) cc_final: 0.6398 (mt-10) REVERT: S 113 LYS cc_start: 0.7778 (mtpt) cc_final: 0.7246 (mttp) REVERT: S 180 LYS cc_start: 0.8412 (mtmm) cc_final: 0.7805 (mttm) REVERT: S 191 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7908 (mtpp) REVERT: S 236 GLN cc_start: 0.8118 (tp40) cc_final: 0.7598 (tp40) REVERT: S 267 TYR cc_start: 0.7945 (m-80) cc_final: 0.7139 (m-80) REVERT: S 315 ASN cc_start: 0.7916 (t0) cc_final: 0.7631 (t0) REVERT: S 390 ARG cc_start: 0.5520 (tpt-90) cc_final: 0.5147 (ttt180) REVERT: T 259 LYS cc_start: 0.6539 (tmmt) cc_final: 0.6282 (tmmt) REVERT: T 306 ILE cc_start: 0.8452 (mt) cc_final: 0.8225 (mt) REVERT: T 324 ASP cc_start: 0.7162 (t70) cc_final: 0.6710 (t0) REVERT: T 382 MET cc_start: 0.7535 (mmt) cc_final: 0.7271 (mmp) REVERT: T 468 GLU cc_start: 0.6217 (OUTLIER) cc_final: 0.5870 (mm-30) REVERT: T 705 ARG cc_start: 0.8038 (OUTLIER) cc_final: 0.7739 (mtt180) REVERT: W 118 ARG cc_start: 0.8026 (ttm-80) cc_final: 0.7554 (ttt180) REVERT: W 125 LYS cc_start: 0.7632 (mtpt) cc_final: 0.7231 (mtmm) REVERT: W 170 PHE cc_start: 0.7465 (m-80) cc_final: 0.7252 (m-80) REVERT: Y 27 LYS cc_start: 0.8159 (mmtt) cc_final: 0.7879 (mmtt) REVERT: Y 66 LYS cc_start: 0.8449 (ttmt) cc_final: 0.7839 (tmtt) REVERT: b 28 ARG cc_start: 0.7581 (mpt-90) cc_final: 0.6860 (mpp80) REVERT: b 41 MET cc_start: 0.7764 (ttm) cc_final: 0.7342 (ttm) REVERT: b 52 ARG cc_start: 0.7774 (ttp80) cc_final: 0.6475 (ptp-110) REVERT: b 78 GLU cc_start: 0.7139 (tt0) cc_final: 0.6348 (pp20) REVERT: b 79 LYS cc_start: 0.8411 (pptt) cc_final: 0.7179 (mtpp) REVERT: b 82 LEU cc_start: 0.7741 (mm) cc_final: 0.7487 (mm) REVERT: b 93 LEU cc_start: 0.7981 (tp) cc_final: 0.7422 (mt) REVERT: e 23 GLN cc_start: 0.7745 (pt0) cc_final: 0.7532 (pt0) REVERT: e 38 ARG cc_start: 0.7215 (ttm110) cc_final: 0.6817 (ttm170) REVERT: e 50 MET cc_start: 0.7958 (ttt) cc_final: 0.7547 (ttt) REVERT: f 39 ARG cc_start: 0.5292 (mtt180) cc_final: 0.4917 (mmt90) REVERT: f 54 ASN cc_start: 0.7790 (t0) cc_final: 0.7576 (p0) REVERT: g 8 LYS cc_start: 0.8422 (tptt) cc_final: 0.7883 (mmmm) REVERT: g 9 LYS cc_start: 0.8406 (tmtt) cc_final: 0.8041 (tmtt) REVERT: g 44 MET cc_start: 0.6121 (tpp) cc_final: 0.5800 (mmt) REVERT: g 70 SER cc_start: 0.7968 (OUTLIER) cc_final: 0.7732 (t) REVERT: h 11 ARG cc_start: 0.7619 (pmm-80) cc_final: 0.7349 (ptp90) REVERT: h 82 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7532 (mm) REVERT: h 93 ARG cc_start: 0.6670 (mtp85) cc_final: 0.6016 (mmm-85) REVERT: h 94 GLN cc_start: 0.7398 (mm110) cc_final: 0.7123 (mm-40) REVERT: j 26 PHE cc_start: 0.7650 (m-80) cc_final: 0.7441 (m-80) REVERT: j 32 SER cc_start: 0.7700 (OUTLIER) cc_final: 0.7308 (m) REVERT: j 87 ARG cc_start: 0.7171 (mmm160) cc_final: 0.6593 (mmm160) REVERT: l 28 THR cc_start: 0.7900 (m) cc_final: 0.7691 (p) REVERT: l 42 ASP cc_start: 0.7495 (m-30) cc_final: 0.7126 (t0) REVERT: m 23 GLU cc_start: 0.7414 (pt0) cc_final: 0.6962 (pm20) REVERT: m 25 GLU cc_start: 0.7353 (mm-30) cc_final: 0.7146 (mm-30) REVERT: o 58 ARG cc_start: 0.6847 (mtm110) cc_final: 0.6548 (mtm-85) REVERT: o 153 LYS cc_start: 0.4241 (OUTLIER) cc_final: 0.3922 (ptmm) REVERT: o 185 HIS cc_start: 0.3729 (OUTLIER) cc_final: 0.3398 (m-70) REVERT: o 385 TYR cc_start: 0.5463 (m-80) cc_final: 0.5190 (m-80) REVERT: r 53 ASN cc_start: 0.7320 (m110) cc_final: 0.6893 (m-40) REVERT: t 1 MET cc_start: -0.0680 (OUTLIER) cc_final: -0.2866 (mtt) REVERT: u 48 GLU cc_start: 0.4091 (pm20) cc_final: 0.3533 (pm20) REVERT: v 85 GLN cc_start: 0.7479 (tt0) cc_final: 0.6894 (tp40) REVERT: w 291 MET cc_start: -0.1121 (pp-130) cc_final: -0.1433 (ppp) REVERT: y 99 GLN cc_start: 0.7738 (mm-40) cc_final: 0.6892 (mm110) REVERT: y 173 LYS cc_start: 0.6720 (tttm) cc_final: 0.6038 (ptmm) REVERT: y 174 LYS cc_start: 0.6811 (mtpp) cc_final: 0.6480 (mtmt) REVERT: y 183 MET cc_start: 0.6307 (mtm) cc_final: 0.5881 (mtp) outliers start: 281 outliers final: 181 residues processed: 2222 average time/residue: 1.6885 time to fit residues: 5253.4393 Evaluate side-chains 2246 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 2023 time to evaluate : 7.798 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1064 THR Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1755 LYS Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1935 VAL Chi-restraints excluded: chain A residue 1941 LEU Chi-restraints excluded: chain A residue 1979 MET Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 879 ARG Chi-restraints excluded: chain B residue 1139 MET Chi-restraints excluded: chain B residue 1434 LEU Chi-restraints excluded: chain B residue 1439 LEU Chi-restraints excluded: chain B residue 1644 MET Chi-restraints excluded: chain B residue 1681 ILE Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 225 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 839 ILE Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 862 TYR Chi-restraints excluded: chain C residue 887 ARG Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 108 ARG Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 168 LYS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 415 GLN Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 266 LYS Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 122 GLU Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 314 LEU Chi-restraints excluded: chain N residue 322 LEU Chi-restraints excluded: chain O residue 18 ASP Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 893 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 398 HIS Chi-restraints excluded: chain S residue 402 THR Chi-restraints excluded: chain S residue 407 TRP Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 468 GLU Chi-restraints excluded: chain T residue 498 LYS Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 705 ARG Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 739 SER Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain Y residue 24 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain k residue 99 ASP Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 52 LEU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 62 MET Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 44 VAL Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 73 LYS Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 89 LEU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 47 ASN Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain u residue 46 SER Chi-restraints excluded: chain v residue 15 LEU Chi-restraints excluded: chain w residue 96 PHE Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 457 TRP Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 1131 optimal weight: 30.0000 chunk 745 optimal weight: 0.3980 chunk 1200 optimal weight: 50.0000 chunk 732 optimal weight: 5.9990 chunk 569 optimal weight: 1.9990 chunk 834 optimal weight: 1.9990 chunk 1259 optimal weight: 0.8980 chunk 1159 optimal weight: 2.9990 chunk 1002 optimal weight: 0.9980 chunk 104 optimal weight: 2.9990 chunk 774 optimal weight: 50.0000 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 553 ASN A 638 GLN A 961 GLN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1538 ASN ** A1548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1618 ASN A1792 ASN A2306 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1011 ASN B2085 GLN ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN L 128 GLN L 139 GLN M 31 ASN N 244 HIS ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN f 34 ASN k 74 ASN ** n 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6313 moved from start: 0.3808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 112280 Z= 0.226 Angle : 0.626 16.573 154436 Z= 0.315 Chirality : 0.043 0.452 17997 Planarity : 0.004 0.138 17650 Dihedral : 15.775 175.749 21593 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 2.65 % Allowed : 20.28 % Favored : 77.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 1.09 (0.08), residues: 11940 helix: 1.59 (0.07), residues: 5507 sheet: -0.14 (0.12), residues: 1730 loop : 0.17 (0.09), residues: 4703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP t 88 HIS 0.008 0.001 HIS B1102 PHE 0.051 0.001 PHE Q 489 TYR 0.047 0.001 TYR B1732 ARG 0.016 0.000 ARG O 246 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2314 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2036 time to evaluate : 8.759 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: A 152 LYS cc_start: 0.7854 (tttp) cc_final: 0.7375 (ttmt) REVERT: A 187 LYS cc_start: 0.8297 (tttm) cc_final: 0.7928 (tttt) REVERT: A 231 ARG cc_start: 0.7239 (OUTLIER) cc_final: 0.6251 (ttm170) REVERT: A 253 GLN cc_start: 0.7860 (mt0) cc_final: 0.7586 (mt0) REVERT: A 274 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7597 (pp20) REVERT: A 277 LYS cc_start: 0.8004 (tttm) cc_final: 0.7561 (tttp) REVERT: A 291 LYS cc_start: 0.8248 (pttt) cc_final: 0.7953 (mtmt) REVERT: A 292 LYS cc_start: 0.8212 (mmtt) cc_final: 0.7903 (mmmm) REVERT: A 304 ASP cc_start: 0.6860 (p0) cc_final: 0.6242 (p0) REVERT: A 307 GLU cc_start: 0.7379 (mt-10) cc_final: 0.6778 (mt-10) REVERT: A 325 LYS cc_start: 0.8563 (mtpp) cc_final: 0.8256 (mtpp) REVERT: A 427 SER cc_start: 0.8847 (m) cc_final: 0.8559 (p) REVERT: A 465 GLU cc_start: 0.7275 (tp30) cc_final: 0.6760 (mm-30) REVERT: A 466 GLU cc_start: 0.7433 (tp30) cc_final: 0.7000 (tp30) REVERT: A 475 ASP cc_start: 0.7727 (m-30) cc_final: 0.7463 (m-30) REVERT: A 477 MET cc_start: 0.8541 (mtt) cc_final: 0.8283 (mtp) REVERT: A 524 LYS cc_start: 0.7588 (mmtm) cc_final: 0.6885 (mmtm) REVERT: A 546 LYS cc_start: 0.7812 (mmtp) cc_final: 0.7350 (mttt) REVERT: A 678 ARG cc_start: 0.7151 (ttm-80) cc_final: 0.6693 (ttt90) REVERT: A 690 LYS cc_start: 0.8134 (mmtt) cc_final: 0.7628 (mmtp) REVERT: A 693 LYS cc_start: 0.8262 (tttp) cc_final: 0.7559 (ttmt) REVERT: A 697 LYS cc_start: 0.6684 (mmmt) cc_final: 0.6316 (mttm) REVERT: A 743 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.7182 (mmpt) REVERT: A 757 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7301 (mm-30) REVERT: A 842 LYS cc_start: 0.7570 (tttm) cc_final: 0.7310 (tptm) REVERT: A 846 LYS cc_start: 0.7447 (ptpt) cc_final: 0.6463 (pttp) REVERT: A 865 ARG cc_start: 0.6773 (mtp-110) cc_final: 0.5854 (mtm110) REVERT: A 869 LYS cc_start: 0.7411 (tmmt) cc_final: 0.7160 (tmmt) REVERT: A 877 GLU cc_start: 0.6926 (mp0) cc_final: 0.6551 (mp0) REVERT: A 886 MET cc_start: 0.7679 (tpt) cc_final: 0.6990 (tpp) REVERT: A 888 GLU cc_start: 0.6588 (tt0) cc_final: 0.5711 (tp30) REVERT: A 891 GLU cc_start: 0.6646 (pt0) cc_final: 0.6226 (pp20) REVERT: A 910 LYS cc_start: 0.6828 (mttt) cc_final: 0.6513 (mtmp) REVERT: A 920 LYS cc_start: 0.6889 (ttpp) cc_final: 0.6542 (ttmt) REVERT: A 922 VAL cc_start: 0.8422 (p) cc_final: 0.8163 (m) REVERT: A 934 ARG cc_start: 0.6157 (mtt180) cc_final: 0.5735 (mtp180) REVERT: A 937 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7858 (mm) REVERT: A 965 LYS cc_start: 0.8375 (mttp) cc_final: 0.7844 (mmpt) REVERT: A 1043 ARG cc_start: 0.7124 (mtm110) cc_final: 0.6375 (mtm-85) REVERT: A 1057 MET cc_start: 0.7688 (ttp) cc_final: 0.6996 (tmm) REVERT: A 1059 GLU cc_start: 0.7296 (pt0) cc_final: 0.6965 (pt0) REVERT: A 1068 ARG cc_start: 0.7695 (OUTLIER) cc_final: 0.6299 (mmt90) REVERT: A 1115 GLN cc_start: 0.7916 (OUTLIER) cc_final: 0.7685 (tp40) REVERT: A 1129 GLU cc_start: 0.6952 (mp0) cc_final: 0.6609 (mp0) REVERT: A 1146 GLN cc_start: 0.7937 (mm110) cc_final: 0.7496 (mm-40) REVERT: A 1149 SER cc_start: 0.7892 (p) cc_final: 0.7642 (t) REVERT: A 1153 GLU cc_start: 0.7595 (tt0) cc_final: 0.7391 (tt0) REVERT: A 1170 MET cc_start: 0.8813 (OUTLIER) cc_final: 0.8505 (mtp) REVERT: A 1176 GLU cc_start: 0.6489 (pm20) cc_final: 0.6139 (pm20) REVERT: A 1182 LEU cc_start: 0.8491 (tp) cc_final: 0.8264 (tp) REVERT: A 1185 GLU cc_start: 0.6840 (OUTLIER) cc_final: 0.6367 (tt0) REVERT: A 1209 LYS cc_start: 0.7642 (tttm) cc_final: 0.7210 (mtpm) REVERT: A 1213 MET cc_start: 0.8624 (OUTLIER) cc_final: 0.7718 (ttt) REVERT: A 1214 ARG cc_start: 0.7658 (mtt180) cc_final: 0.7326 (mtt-85) REVERT: A 1231 GLN cc_start: 0.7995 (tt0) cc_final: 0.7781 (tt0) REVERT: A 1253 LYS cc_start: 0.7755 (pttt) cc_final: 0.7397 (ptpt) REVERT: A 1262 MET cc_start: 0.8392 (ttm) cc_final: 0.8098 (ttm) REVERT: A 1279 VAL cc_start: 0.8039 (OUTLIER) cc_final: 0.7838 (m) REVERT: A 1290 ASP cc_start: 0.7677 (t0) cc_final: 0.7257 (t0) REVERT: A 1307 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6901 (pp20) REVERT: A 1311 LYS cc_start: 0.7373 (mttt) cc_final: 0.7109 (mtpp) REVERT: A 1330 LYS cc_start: 0.7374 (mttt) cc_final: 0.6551 (mttm) REVERT: A 1366 ARG cc_start: 0.7534 (mtm-85) cc_final: 0.7203 (mtm-85) REVERT: A 1373 LEU cc_start: 0.7357 (mt) cc_final: 0.6986 (mt) REVERT: A 1416 LYS cc_start: 0.8000 (ttmm) cc_final: 0.7556 (mtpp) REVERT: A 1499 ARG cc_start: 0.6674 (tmt-80) cc_final: 0.5515 (tpm170) REVERT: A 1515 LYS cc_start: 0.7819 (mttt) cc_final: 0.7530 (mttm) REVERT: A 1535 LYS cc_start: 0.7228 (ttpt) cc_final: 0.6930 (mmmt) REVERT: A 1543 ARG cc_start: 0.7417 (ttp80) cc_final: 0.7050 (ttp80) REVERT: A 1574 PHE cc_start: 0.7941 (p90) cc_final: 0.7674 (p90) REVERT: A 1581 PHE cc_start: 0.7716 (t80) cc_final: 0.7251 (t80) REVERT: A 1585 MET cc_start: 0.7505 (mmp) cc_final: 0.7168 (tpp) REVERT: A 1600 GLN cc_start: 0.6961 (mm-40) cc_final: 0.6662 (mm-40) REVERT: A 1662 VAL cc_start: 0.8105 (t) cc_final: 0.7806 (t) REVERT: A 1683 LYS cc_start: 0.7766 (ttpp) cc_final: 0.7248 (ttmm) REVERT: A 1689 ARG cc_start: 0.7783 (mtm180) cc_final: 0.7157 (mtp85) REVERT: A 1694 MET cc_start: 0.8258 (mmm) cc_final: 0.8029 (mmm) REVERT: A 1750 ARG cc_start: 0.7372 (ttm-80) cc_final: 0.6872 (ttm-80) REVERT: A 1755 LYS cc_start: 0.7287 (OUTLIER) cc_final: 0.6925 (mttm) REVERT: A 1774 MET cc_start: 0.7878 (ttm) cc_final: 0.7656 (ttm) REVERT: A 1806 MET cc_start: 0.8133 (mmm) cc_final: 0.7462 (mmm) REVERT: A 1807 LYS cc_start: 0.7932 (tppt) cc_final: 0.7612 (tppt) REVERT: A 1821 LYS cc_start: 0.6913 (mttm) cc_final: 0.6520 (tmtt) REVERT: A 1824 GLN cc_start: 0.7329 (mt0) cc_final: 0.6935 (mt0) REVERT: A 1827 GLN cc_start: 0.7294 (tt0) cc_final: 0.6911 (pt0) REVERT: A 1948 MET cc_start: 0.6452 (mmp) cc_final: 0.6082 (mmm) REVERT: A 2007 ARG cc_start: 0.5526 (ttm170) cc_final: 0.4905 (ttm170) REVERT: A 2269 MET cc_start: 0.6910 (tmm) cc_final: 0.6600 (tmm) REVERT: B 517 MET cc_start: 0.2660 (mmt) cc_final: 0.2261 (mmt) REVERT: B 757 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8721 (pp) REVERT: B 1139 MET cc_start: 0.2614 (OUTLIER) cc_final: 0.2196 (tmt) REVERT: B 1216 MET cc_start: 0.8895 (mmm) cc_final: 0.8605 (mmm) REVERT: B 1242 MET cc_start: 0.8345 (tpt) cc_final: 0.5841 (ppp) REVERT: B 1495 MET cc_start: 0.8426 (mmp) cc_final: 0.7886 (pp-130) REVERT: B 1527 MET cc_start: 0.3150 (mpt) cc_final: 0.2492 (mmt) REVERT: B 1644 MET cc_start: 0.6345 (OUTLIER) cc_final: 0.5342 (mpp) REVERT: B 1706 MET cc_start: 0.8448 (mpt) cc_final: 0.8230 (mmp) REVERT: B 1879 MET cc_start: 0.7984 (mpt) cc_final: 0.7589 (pmm) REVERT: B 1930 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8937 (tm) REVERT: B 2002 ASN cc_start: 0.8655 (m-40) cc_final: 0.8390 (t0) REVERT: B 2020 MET cc_start: 0.7262 (mmt) cc_final: 0.6941 (mpm) REVERT: B 2163 LYS cc_start: 0.7420 (mptt) cc_final: 0.7011 (mmpt) REVERT: C 82 ASN cc_start: 0.8001 (m-40) cc_final: 0.7479 (m-40) REVERT: C 84 GLN cc_start: 0.7766 (mt0) cc_final: 0.7275 (mt0) REVERT: C 97 ARG cc_start: 0.7115 (mtt180) cc_final: 0.6372 (mtt180) REVERT: C 115 LYS cc_start: 0.8045 (mmtt) cc_final: 0.7788 (mmtm) REVERT: C 119 ASN cc_start: 0.8377 (t0) cc_final: 0.8068 (t0) REVERT: C 166 LYS cc_start: 0.7828 (mmtt) cc_final: 0.7430 (ttmt) REVERT: C 182 LYS cc_start: 0.7373 (tptp) cc_final: 0.6814 (mmmm) REVERT: C 209 MET cc_start: 0.8662 (ttp) cc_final: 0.8407 (ttm) REVERT: C 233 ASP cc_start: 0.7779 (m-30) cc_final: 0.7401 (m-30) REVERT: C 243 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7422 (pm20) REVERT: C 254 LYS cc_start: 0.7863 (mttt) cc_final: 0.7142 (mmtp) REVERT: C 258 LYS cc_start: 0.8343 (tttt) cc_final: 0.7865 (tttp) REVERT: C 308 ASP cc_start: 0.7865 (m-30) cc_final: 0.6990 (m-30) REVERT: C 310 ASN cc_start: 0.7507 (m-40) cc_final: 0.7109 (m-40) REVERT: C 340 LYS cc_start: 0.8003 (mmtt) cc_final: 0.7388 (mtpt) REVERT: C 347 ARG cc_start: 0.8143 (mtp85) cc_final: 0.7582 (mtt-85) REVERT: C 351 SER cc_start: 0.8500 (m) cc_final: 0.7946 (t) REVERT: C 356 LYS cc_start: 0.8644 (mtmt) cc_final: 0.8267 (mmmm) REVERT: C 360 ARG cc_start: 0.7075 (ttp80) cc_final: 0.6560 (mtm180) REVERT: C 362 LYS cc_start: 0.7996 (mttt) cc_final: 0.7712 (tppp) REVERT: C 394 ASP cc_start: 0.7152 (t0) cc_final: 0.6528 (t0) REVERT: C 398 ASN cc_start: 0.7499 (m-40) cc_final: 0.6833 (m-40) REVERT: C 410 GLN cc_start: 0.7784 (mm110) cc_final: 0.7522 (mm-40) REVERT: C 437 ASP cc_start: 0.8053 (t0) cc_final: 0.7645 (t0) REVERT: C 441 ARG cc_start: 0.7450 (mmm160) cc_final: 0.6986 (mmm160) REVERT: C 494 LYS cc_start: 0.8531 (mmtp) cc_final: 0.7911 (mtmm) REVERT: C 533 GLU cc_start: 0.6216 (OUTLIER) cc_final: 0.3473 (tt0) REVERT: C 541 GLU cc_start: 0.7654 (tp30) cc_final: 0.7397 (tp30) REVERT: C 555 GLU cc_start: 0.7472 (mp0) cc_final: 0.7206 (mp0) REVERT: C 558 LYS cc_start: 0.8361 (tttt) cc_final: 0.8138 (tttm) REVERT: C 600 GLU cc_start: 0.7729 (tt0) cc_final: 0.7491 (tp30) REVERT: C 624 LYS cc_start: 0.7326 (mttt) cc_final: 0.6925 (mtmm) REVERT: C 665 LYS cc_start: 0.8028 (mtpp) cc_final: 0.7742 (mttm) REVERT: C 713 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7459 (tm-30) REVERT: C 721 GLN cc_start: 0.8126 (tp40) cc_final: 0.7842 (tp40) REVERT: C 722 ASP cc_start: 0.7436 (m-30) cc_final: 0.7082 (t0) REVERT: C 766 TRP cc_start: 0.7757 (m-10) cc_final: 0.7514 (m-10) REVERT: C 769 TYR cc_start: 0.8272 (t80) cc_final: 0.7893 (t80) REVERT: C 804 LYS cc_start: 0.7574 (ttmm) cc_final: 0.7255 (ttmm) REVERT: C 842 MET cc_start: 0.8507 (tpt) cc_final: 0.8241 (tpt) REVERT: C 852 THR cc_start: 0.8218 (p) cc_final: 0.7861 (t) REVERT: C 881 LYS cc_start: 0.8423 (mtpp) cc_final: 0.7993 (mmmm) REVERT: C 890 LYS cc_start: 0.8051 (tttt) cc_final: 0.7641 (tppp) REVERT: C 892 ILE cc_start: 0.8560 (mm) cc_final: 0.8252 (mt) REVERT: C 910 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7361 (mm-30) REVERT: C 953 LYS cc_start: 0.8378 (mmtt) cc_final: 0.8090 (mmmm) REVERT: C 955 LYS cc_start: 0.8190 (mmmm) cc_final: 0.7947 (mtpt) REVERT: D 21 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6684 (mm-30) REVERT: D 45 THR cc_start: 0.7892 (m) cc_final: 0.7077 (p) REVERT: D 56 GLU cc_start: 0.6947 (tt0) cc_final: 0.6011 (tp30) REVERT: D 67 LYS cc_start: 0.6618 (mmtp) cc_final: 0.6255 (mptt) REVERT: D 69 GLU cc_start: 0.6253 (mt-10) cc_final: 0.5613 (mt-10) REVERT: D 70 LEU cc_start: 0.7465 (tp) cc_final: 0.7041 (tp) REVERT: D 81 ILE cc_start: 0.7938 (mt) cc_final: 0.7621 (mm) REVERT: D 103 ASN cc_start: 0.6451 (m-40) cc_final: 0.6132 (m110) REVERT: D 134 ILE cc_start: 0.7121 (OUTLIER) cc_final: 0.6596 (tt) REVERT: D 143 ARG cc_start: 0.6498 (mtm-85) cc_final: 0.6102 (mmm-85) REVERT: D 163 MET cc_start: 0.8289 (mmt) cc_final: 0.7699 (mmp) REVERT: D 185 ASN cc_start: 0.6326 (m-40) cc_final: 0.6019 (m110) REVERT: D 193 MET cc_start: 0.6530 (ttp) cc_final: 0.5882 (mtp) REVERT: D 196 ARG cc_start: 0.4933 (ttp-170) cc_final: 0.4538 (ttt180) REVERT: D 199 MET cc_start: 0.5354 (tmm) cc_final: 0.5112 (tmm) REVERT: F 35 GLN cc_start: 0.6322 (OUTLIER) cc_final: 0.6111 (mm-40) REVERT: G 17 GLU cc_start: 0.7358 (mt-10) cc_final: 0.6909 (mt-10) REVERT: G 21 GLU cc_start: 0.7330 (pt0) cc_final: 0.6861 (pt0) REVERT: G 22 SER cc_start: 0.8603 (t) cc_final: 0.8277 (p) REVERT: G 33 GLN cc_start: 0.7588 (mt0) cc_final: 0.7307 (mt0) REVERT: G 37 ASN cc_start: 0.7138 (t0) cc_final: 0.6325 (t0) REVERT: G 43 SER cc_start: 0.6884 (t) cc_final: 0.5400 (p) REVERT: G 46 GLU cc_start: 0.7184 (pt0) cc_final: 0.6645 (pt0) REVERT: G 227 LYS cc_start: 0.7209 (tppt) cc_final: 0.6350 (tppp) REVERT: G 230 MET cc_start: 0.6113 (tmm) cc_final: 0.5753 (tmm) REVERT: H 13 PHE cc_start: 0.7677 (t80) cc_final: 0.7402 (t80) REVERT: H 39 GLU cc_start: 0.7871 (tt0) cc_final: 0.7519 (tm-30) REVERT: H 42 ARG cc_start: 0.8162 (mtm180) cc_final: 0.7289 (ttp80) REVERT: H 94 LEU cc_start: 0.9152 (tp) cc_final: 0.8952 (tp) REVERT: H 96 LYS cc_start: 0.7236 (mttt) cc_final: 0.6904 (mtpm) REVERT: H 105 GLN cc_start: 0.7782 (mm110) cc_final: 0.7217 (mm110) REVERT: H 110 ASP cc_start: 0.7575 (t0) cc_final: 0.6991 (m-30) REVERT: H 149 ARG cc_start: 0.7811 (ttp-170) cc_final: 0.7048 (ttm110) REVERT: H 156 LYS cc_start: 0.8322 (tttt) cc_final: 0.8060 (ttpp) REVERT: H 157 ILE cc_start: 0.8491 (mm) cc_final: 0.8187 (tp) REVERT: H 161 LYS cc_start: 0.8673 (OUTLIER) cc_final: 0.8385 (tptm) REVERT: H 167 LYS cc_start: 0.7691 (ttmt) cc_final: 0.7399 (tttt) REVERT: H 176 LYS cc_start: 0.8266 (OUTLIER) cc_final: 0.8000 (tptp) REVERT: H 184 GLN cc_start: 0.8675 (mm-40) cc_final: 0.8405 (mm110) REVERT: H 225 HIS cc_start: 0.6722 (m-70) cc_final: 0.6393 (m-70) REVERT: H 251 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7835 (pp) REVERT: H 263 LEU cc_start: 0.6008 (OUTLIER) cc_final: 0.5276 (tt) REVERT: H 294 LYS cc_start: 0.7654 (ttpt) cc_final: 0.7389 (tttt) REVERT: H 314 LYS cc_start: 0.7640 (tptp) cc_final: 0.7191 (tppt) REVERT: H 316 LYS cc_start: 0.7791 (mtpt) cc_final: 0.7174 (mtmm) REVERT: H 324 SER cc_start: 0.8191 (m) cc_final: 0.7725 (p) REVERT: H 331 LYS cc_start: 0.7349 (mttt) cc_final: 0.6434 (mptt) REVERT: H 350 MET cc_start: 0.8577 (mmm) cc_final: 0.7978 (mmt) REVERT: H 355 ARG cc_start: 0.6980 (ptt90) cc_final: 0.6228 (ttp80) REVERT: H 366 GLU cc_start: 0.6487 (mt-10) cc_final: 0.5991 (mt-10) REVERT: H 403 LYS cc_start: 0.7323 (mttt) cc_final: 0.6707 (mmtt) REVERT: H 406 LYS cc_start: 0.6847 (mttt) cc_final: 0.6239 (mptt) REVERT: H 425 GLN cc_start: 0.6434 (tt0) cc_final: 0.5982 (tt0) REVERT: H 426 GLU cc_start: 0.7457 (tp30) cc_final: 0.6399 (tp30) REVERT: H 435 GLU cc_start: 0.6837 (tp30) cc_final: 0.6199 (tp30) REVERT: J 117 LYS cc_start: 0.7017 (mmtp) cc_final: 0.6385 (tppp) REVERT: J 130 LYS cc_start: 0.7606 (pttt) cc_final: 0.7226 (ptpp) REVERT: J 139 LEU cc_start: 0.8014 (mt) cc_final: 0.7681 (mm) REVERT: J 153 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7120 (mm-30) REVERT: J 175 LYS cc_start: 0.8295 (mtpt) cc_final: 0.7747 (mtpp) REVERT: J 231 SER cc_start: 0.8818 (t) cc_final: 0.8536 (t) REVERT: J 266 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.7991 (mmtm) REVERT: J 280 GLN cc_start: 0.8244 (mt0) cc_final: 0.7534 (mt0) REVERT: J 299 LYS cc_start: 0.7182 (mmmt) cc_final: 0.6641 (mmtt) REVERT: J 300 THR cc_start: 0.8090 (p) cc_final: 0.7809 (p) REVERT: J 301 MET cc_start: 0.6865 (mmm) cc_final: 0.6584 (tmm) REVERT: J 302 LYS cc_start: 0.7527 (tptt) cc_final: 0.7270 (tptt) REVERT: J 379 LYS cc_start: 0.8073 (mttp) cc_final: 0.7639 (mttm) REVERT: J 396 LEU cc_start: 0.7251 (mt) cc_final: 0.6409 (mt) REVERT: J 399 GLU cc_start: 0.6986 (mt-10) cc_final: 0.6528 (mt-10) REVERT: J 427 LYS cc_start: 0.7464 (pttt) cc_final: 0.6723 (ptmm) REVERT: J 434 LYS cc_start: 0.6332 (ttpp) cc_final: 0.5847 (ttmm) REVERT: J 443 ASN cc_start: 0.7742 (t0) cc_final: 0.6803 (p0) REVERT: K 48 GLN cc_start: 0.7845 (pt0) cc_final: 0.7574 (pt0) REVERT: K 60 LYS cc_start: 0.7525 (mttt) cc_final: 0.7224 (mtmm) REVERT: K 64 GLN cc_start: 0.6625 (mt0) cc_final: 0.5942 (pp30) REVERT: K 65 GLU cc_start: 0.6905 (pp20) cc_final: 0.6435 (pp20) REVERT: K 105 LEU cc_start: 0.6832 (mt) cc_final: 0.6537 (tt) REVERT: K 120 ASP cc_start: 0.8206 (t0) cc_final: 0.7985 (t70) REVERT: K 162 GLU cc_start: 0.6566 (mp0) cc_final: 0.6238 (mp0) REVERT: K 164 LYS cc_start: 0.7238 (ttmt) cc_final: 0.6343 (tmmt) REVERT: K 173 LYS cc_start: 0.8182 (mmtt) cc_final: 0.7794 (mmtm) REVERT: K 202 MET cc_start: 0.6594 (ttt) cc_final: 0.5737 (tmt) REVERT: K 203 LYS cc_start: 0.6687 (mtpp) cc_final: 0.6180 (mtpp) REVERT: K 210 ASN cc_start: 0.6851 (m-40) cc_final: 0.6527 (m110) REVERT: L 5 LYS cc_start: 0.8079 (OUTLIER) cc_final: 0.7336 (tptp) REVERT: L 7 ARG cc_start: 0.7782 (mtp85) cc_final: 0.7575 (mtm180) REVERT: L 27 GLU cc_start: 0.6981 (mt-10) cc_final: 0.6671 (mt-10) REVERT: L 31 ARG cc_start: 0.7447 (ttt90) cc_final: 0.7167 (ttp-110) REVERT: L 51 GLU cc_start: 0.7195 (tp30) cc_final: 0.6937 (tp30) REVERT: L 70 ARG cc_start: 0.6708 (mmp80) cc_final: 0.6370 (mmm-85) REVERT: L 83 LYS cc_start: 0.7966 (tppt) cc_final: 0.7370 (tppp) REVERT: L 84 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7458 (mm-30) REVERT: L 89 LYS cc_start: 0.7972 (ttpt) cc_final: 0.7707 (ttmm) REVERT: L 107 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.6871 (ttm170) REVERT: L 110 GLN cc_start: 0.8161 (tp40) cc_final: 0.7533 (tp-100) REVERT: L 112 ASN cc_start: 0.8246 (p0) cc_final: 0.7597 (p0) REVERT: M 5 ARG cc_start: 0.7662 (mpp80) cc_final: 0.7225 (mmt90) REVERT: M 10 LYS cc_start: 0.7422 (tptt) cc_final: 0.6864 (mppt) REVERT: M 17 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7394 (mt-10) REVERT: M 54 GLN cc_start: 0.7359 (OUTLIER) cc_final: 0.6841 (mp10) REVERT: M 61 LYS cc_start: 0.7877 (mtmt) cc_final: 0.6837 (mmmt) REVERT: M 101 LYS cc_start: 0.7727 (mttt) cc_final: 0.7291 (mtpm) REVERT: M 107 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7434 (mm-30) REVERT: M 122 GLU cc_start: 0.6678 (OUTLIER) cc_final: 0.6349 (pp20) REVERT: M 133 LYS cc_start: 0.8090 (ttpt) cc_final: 0.7657 (ttmm) REVERT: M 174 ARG cc_start: 0.7634 (OUTLIER) cc_final: 0.7135 (ttt90) REVERT: M 177 GLU cc_start: 0.7143 (tt0) cc_final: 0.6626 (tt0) REVERT: M 210 LYS cc_start: 0.8473 (mtpt) cc_final: 0.8105 (mmmm) REVERT: M 228 GLU cc_start: 0.6973 (pm20) cc_final: 0.6695 (pm20) REVERT: M 235 GLN cc_start: 0.6828 (mt0) cc_final: 0.6430 (mt0) REVERT: M 239 GLN cc_start: 0.5679 (mm-40) cc_final: 0.5259 (mm-40) REVERT: M 240 GLU cc_start: 0.6651 (mt-10) cc_final: 0.6186 (mm-30) REVERT: M 249 MET cc_start: 0.6971 (tpp) cc_final: 0.6172 (tpp) REVERT: N 20 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6943 (mm-30) REVERT: N 24 ARG cc_start: 0.7431 (ttm-80) cc_final: 0.7151 (ttt-90) REVERT: N 50 LYS cc_start: 0.7182 (mtpp) cc_final: 0.6850 (mmmm) REVERT: N 63 ARG cc_start: 0.6985 (ptp90) cc_final: 0.6574 (ptp-170) REVERT: N 79 ARG cc_start: 0.7290 (ttt90) cc_final: 0.6612 (ttp-170) REVERT: N 102 GLU cc_start: 0.6836 (mm-30) cc_final: 0.6542 (mp0) REVERT: N 105 LYS cc_start: 0.7692 (mttt) cc_final: 0.6915 (mmtm) REVERT: N 128 ASP cc_start: 0.5019 (p0) cc_final: 0.4624 (p0) REVERT: N 131 GLU cc_start: 0.6726 (mm-30) cc_final: 0.6291 (mt-10) REVERT: N 134 ASN cc_start: 0.6909 (m-40) cc_final: 0.6479 (t0) REVERT: N 138 LYS cc_start: 0.6775 (mtmt) cc_final: 0.6428 (ptmt) REVERT: N 209 ASN cc_start: 0.7519 (t0) cc_final: 0.6720 (t0) REVERT: N 213 SER cc_start: 0.8281 (t) cc_final: 0.7938 (p) REVERT: N 247 LYS cc_start: 0.7095 (mtpt) cc_final: 0.6559 (mtmm) REVERT: N 315 SER cc_start: 0.6902 (m) cc_final: 0.6521 (p) REVERT: N 322 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8147 (pp) REVERT: O 19 GLN cc_start: 0.6802 (mt0) cc_final: 0.6266 (mm-40) REVERT: O 41 GLN cc_start: 0.7139 (pt0) cc_final: 0.6861 (pm20) REVERT: O 42 LYS cc_start: 0.7345 (mtpp) cc_final: 0.7019 (mtmm) REVERT: O 61 ASN cc_start: 0.7786 (t0) cc_final: 0.7480 (t0) REVERT: O 79 GLU cc_start: 0.7336 (mt-10) cc_final: 0.6789 (mm-30) REVERT: O 89 ASP cc_start: 0.6841 (t0) cc_final: 0.6591 (t0) REVERT: O 154 GLU cc_start: 0.5956 (mm-30) cc_final: 0.4513 (tp30) REVERT: O 156 ARG cc_start: 0.4091 (mmt180) cc_final: 0.3608 (mmt180) REVERT: O 186 GLN cc_start: 0.6713 (tp40) cc_final: 0.6489 (mm-40) REVERT: O 187 LYS cc_start: 0.6733 (mtmt) cc_final: 0.6075 (mttt) REVERT: O 190 GLU cc_start: 0.6700 (mm-30) cc_final: 0.6211 (pt0) REVERT: O 193 GLN cc_start: 0.7107 (tp-100) cc_final: 0.6794 (tp-100) REVERT: O 206 LYS cc_start: 0.7451 (tttp) cc_final: 0.7051 (mmmm) REVERT: O 239 LYS cc_start: 0.6974 (ttmt) cc_final: 0.6685 (ttmm) REVERT: O 247 LYS cc_start: 0.5960 (ttmm) cc_final: 0.5605 (tppp) REVERT: O 495 MET cc_start: 0.7367 (ptp) cc_final: 0.6930 (pmm) REVERT: P 129 LYS cc_start: 0.6968 (mptt) cc_final: 0.6607 (mmmm) REVERT: P 131 THR cc_start: 0.7690 (m) cc_final: 0.7037 (p) REVERT: P 162 LYS cc_start: 0.7294 (mppt) cc_final: 0.6506 (mmtm) REVERT: P 168 GLU cc_start: 0.6750 (tp30) cc_final: 0.6388 (tp30) REVERT: Q 464 LEU cc_start: 0.8870 (pp) cc_final: 0.8471 (mm) REVERT: Q 508 MET cc_start: 0.6608 (ptp) cc_final: 0.6284 (ppp) REVERT: Q 570 MET cc_start: 0.5370 (OUTLIER) cc_final: 0.4886 (ppp) REVERT: Q 780 MET cc_start: 0.7058 (tpp) cc_final: 0.6723 (tpp) REVERT: Q 958 MET cc_start: 0.4282 (ttp) cc_final: 0.3529 (tpt) REVERT: R 65 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7160 (pm20) REVERT: R 74 GLU cc_start: 0.7801 (mm-30) cc_final: 0.6540 (mp0) REVERT: S 50 LYS cc_start: 0.7521 (mmmt) cc_final: 0.7301 (mmmt) REVERT: S 53 GLU cc_start: 0.7070 (tt0) cc_final: 0.6525 (tp30) REVERT: S 73 GLN cc_start: 0.7292 (tp-100) cc_final: 0.6874 (tp-100) REVERT: S 77 GLU cc_start: 0.6733 (mt-10) cc_final: 0.6422 (mt-10) REVERT: S 113 LYS cc_start: 0.7771 (mtpt) cc_final: 0.7217 (mttp) REVERT: S 180 LYS cc_start: 0.8404 (mtmm) cc_final: 0.7798 (mttm) REVERT: S 191 LYS cc_start: 0.8202 (OUTLIER) cc_final: 0.7883 (mtpp) REVERT: S 200 GLN cc_start: 0.7821 (mm110) cc_final: 0.7609 (mp10) REVERT: S 236 GLN cc_start: 0.8140 (tp40) cc_final: 0.7850 (tp40) REVERT: S 267 TYR cc_start: 0.8091 (m-80) cc_final: 0.7191 (m-80) REVERT: S 315 ASN cc_start: 0.7920 (t0) cc_final: 0.7634 (t0) REVERT: S 390 ARG cc_start: 0.5518 (tpt-90) cc_final: 0.5145 (ttt180) REVERT: S 394 ASP cc_start: 0.4977 (p0) cc_final: 0.4748 (p0) REVERT: T 306 ILE cc_start: 0.8505 (mt) cc_final: 0.8294 (mt) REVERT: T 324 ASP cc_start: 0.7225 (t70) cc_final: 0.6632 (t0) REVERT: T 382 MET cc_start: 0.7508 (mmt) cc_final: 0.7248 (mmp) REVERT: T 468 GLU cc_start: 0.6288 (OUTLIER) cc_final: 0.5945 (mm-30) REVERT: T 705 ARG cc_start: 0.8088 (OUTLIER) cc_final: 0.7801 (mtt180) REVERT: W 3 PHE cc_start: 0.7438 (OUTLIER) cc_final: 0.6382 (t80) REVERT: W 92 ARG cc_start: 0.7370 (ptp90) cc_final: 0.7064 (ptp90) REVERT: W 118 ARG cc_start: 0.8031 (ttm-80) cc_final: 0.7549 (ttm170) REVERT: W 125 LYS cc_start: 0.7649 (mtpt) cc_final: 0.7237 (mtmm) REVERT: W 145 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8217 (mp) REVERT: W 146 ARG cc_start: 0.7781 (tpt170) cc_final: 0.7429 (tpt170) REVERT: Y 66 LYS cc_start: 0.8460 (ttmt) cc_final: 0.7856 (tmtt) REVERT: b 28 ARG cc_start: 0.7588 (mpt-90) cc_final: 0.6869 (mpp80) REVERT: b 41 MET cc_start: 0.7733 (ttm) cc_final: 0.7372 (ttm) REVERT: b 52 ARG cc_start: 0.7761 (ttp80) cc_final: 0.6466 (ptp-110) REVERT: b 78 GLU cc_start: 0.7127 (tt0) cc_final: 0.6397 (pp20) REVERT: b 79 LYS cc_start: 0.8426 (pptt) cc_final: 0.7166 (mtpp) REVERT: b 82 LEU cc_start: 0.7799 (mm) cc_final: 0.7499 (mm) REVERT: b 93 LEU cc_start: 0.7972 (tp) cc_final: 0.7401 (mt) REVERT: e 23 GLN cc_start: 0.7770 (pt0) cc_final: 0.7556 (pt0) REVERT: e 38 ARG cc_start: 0.7212 (ttm110) cc_final: 0.6934 (ttm170) REVERT: e 50 MET cc_start: 0.8003 (ttt) cc_final: 0.7555 (ttt) REVERT: f 39 ARG cc_start: 0.5262 (mtt180) cc_final: 0.4895 (mmt90) REVERT: f 54 ASN cc_start: 0.7805 (t0) cc_final: 0.7595 (p0) REVERT: g 8 LYS cc_start: 0.8401 (tptt) cc_final: 0.7867 (mmmm) REVERT: g 9 LYS cc_start: 0.8405 (tmtt) cc_final: 0.8046 (tmtt) REVERT: g 44 MET cc_start: 0.6133 (tpp) cc_final: 0.5811 (mmt) REVERT: g 47 ASN cc_start: 0.6653 (t160) cc_final: 0.6396 (m-40) REVERT: g 70 SER cc_start: 0.8040 (p) cc_final: 0.7774 (t) REVERT: h 82 LEU cc_start: 0.7885 (OUTLIER) cc_final: 0.7514 (mm) REVERT: h 93 ARG cc_start: 0.6481 (mtp85) cc_final: 0.5817 (mmm-85) REVERT: h 94 GLN cc_start: 0.7397 (mm110) cc_final: 0.7134 (mm-40) REVERT: j 26 PHE cc_start: 0.7675 (m-80) cc_final: 0.7469 (m-80) REVERT: j 32 SER cc_start: 0.7746 (OUTLIER) cc_final: 0.7347 (m) REVERT: j 57 ARG cc_start: 0.6013 (mmm160) cc_final: 0.5792 (mmm160) REVERT: j 86 ASN cc_start: 0.6733 (m-40) cc_final: 0.6494 (m-40) REVERT: j 87 ARG cc_start: 0.7115 (mmm160) cc_final: 0.6544 (mmm160) REVERT: l 26 TRP cc_start: 0.7339 (t-100) cc_final: 0.6074 (t-100) REVERT: l 42 ASP cc_start: 0.7502 (m-30) cc_final: 0.7107 (t0) REVERT: m 27 LYS cc_start: 0.7083 (mtpt) cc_final: 0.6808 (mmmm) REVERT: o 58 ARG cc_start: 0.6851 (mtm110) cc_final: 0.6555 (mtm-85) REVERT: o 153 LYS cc_start: 0.4347 (OUTLIER) cc_final: 0.4055 (ptmm) REVERT: o 185 HIS cc_start: 0.3960 (OUTLIER) cc_final: 0.3622 (m-70) REVERT: o 385 TYR cc_start: 0.5465 (m-80) cc_final: 0.5183 (m-80) REVERT: r 53 ASN cc_start: 0.7419 (m110) cc_final: 0.6961 (m-40) REVERT: t 1 MET cc_start: -0.0717 (OUTLIER) cc_final: -0.2843 (mtt) REVERT: u 48 GLU cc_start: 0.4216 (pm20) cc_final: 0.3671 (pm20) REVERT: v 85 GLN cc_start: 0.7490 (tt0) cc_final: 0.6902 (tp40) REVERT: w 88 TRP cc_start: 0.7786 (t60) cc_final: 0.7528 (t60) REVERT: y 99 GLN cc_start: 0.7747 (mm-40) cc_final: 0.6861 (mm-40) REVERT: y 173 LYS cc_start: 0.6749 (tttm) cc_final: 0.6085 (ptmm) REVERT: y 174 LYS cc_start: 0.6783 (mtpp) cc_final: 0.6457 (mtmt) REVERT: y 175 ARG cc_start: 0.6879 (mtp85) cc_final: 0.6654 (mtp85) REVERT: y 183 MET cc_start: 0.6313 (mtm) cc_final: 0.5885 (mtp) outliers start: 278 outliers final: 193 residues processed: 2173 average time/residue: 1.6989 time to fit residues: 5160.2755 Evaluate side-chains 2244 residues out of total 11038 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 2008 time to evaluate : 8.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 GLU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 231 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 274 GLU Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 474 LYS Chi-restraints excluded: chain A residue 478 SER Chi-restraints excluded: chain A residue 504 LYS Chi-restraints excluded: chain A residue 534 LEU Chi-restraints excluded: chain A residue 621 LEU Chi-restraints excluded: chain A residue 743 LYS Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 852 LEU Chi-restraints excluded: chain A residue 909 THR Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 935 GLU Chi-restraints excluded: chain A residue 936 GLU Chi-restraints excluded: chain A residue 937 LEU Chi-restraints excluded: chain A residue 956 LYS Chi-restraints excluded: chain A residue 1064 THR Chi-restraints excluded: chain A residue 1068 ARG Chi-restraints excluded: chain A residue 1085 LYS Chi-restraints excluded: chain A residue 1115 GLN Chi-restraints excluded: chain A residue 1167 ARG Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1178 GLU Chi-restraints excluded: chain A residue 1185 GLU Chi-restraints excluded: chain A residue 1213 MET Chi-restraints excluded: chain A residue 1279 VAL Chi-restraints excluded: chain A residue 1307 GLU Chi-restraints excluded: chain A residue 1320 LEU Chi-restraints excluded: chain A residue 1411 ASP Chi-restraints excluded: chain A residue 1439 THR Chi-restraints excluded: chain A residue 1518 SER Chi-restraints excluded: chain A residue 1664 ASP Chi-restraints excluded: chain A residue 1713 LYS Chi-restraints excluded: chain A residue 1732 MET Chi-restraints excluded: chain A residue 1755 LYS Chi-restraints excluded: chain A residue 1823 LEU Chi-restraints excluded: chain A residue 1935 VAL Chi-restraints excluded: chain A residue 1990 ASN Chi-restraints excluded: chain A residue 2017 THR Chi-restraints excluded: chain A residue 2036 SER Chi-restraints excluded: chain A residue 2048 TRP Chi-restraints excluded: chain B residue 757 LEU Chi-restraints excluded: chain B residue 847 ILE Chi-restraints excluded: chain B residue 1139 MET Chi-restraints excluded: chain B residue 1434 LEU Chi-restraints excluded: chain B residue 1439 LEU Chi-restraints excluded: chain B residue 1609 MET Chi-restraints excluded: chain B residue 1644 MET Chi-restraints excluded: chain B residue 1681 ILE Chi-restraints excluded: chain B residue 1683 LEU Chi-restraints excluded: chain B residue 1846 THR Chi-restraints excluded: chain B residue 1930 LEU Chi-restraints excluded: chain B residue 1955 VAL Chi-restraints excluded: chain B residue 2094 ASP Chi-restraints excluded: chain C residue 111 LYS Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 225 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 533 GLU Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 568 SER Chi-restraints excluded: chain C residue 626 SER Chi-restraints excluded: chain C residue 662 SER Chi-restraints excluded: chain C residue 710 VAL Chi-restraints excluded: chain C residue 713 GLU Chi-restraints excluded: chain C residue 724 SER Chi-restraints excluded: chain C residue 839 ILE Chi-restraints excluded: chain C residue 859 GLU Chi-restraints excluded: chain C residue 862 TYR Chi-restraints excluded: chain D residue 134 ILE Chi-restraints excluded: chain D residue 182 GLU Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 62 SER Chi-restraints excluded: chain H residue 34 MET Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 99 MET Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 161 LYS Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 168 LYS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 251 LEU Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 263 LEU Chi-restraints excluded: chain H residue 393 SER Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 448 MET Chi-restraints excluded: chain J residue 118 LEU Chi-restraints excluded: chain J residue 132 SER Chi-restraints excluded: chain J residue 245 ASP Chi-restraints excluded: chain J residue 266 LYS Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 386 SER Chi-restraints excluded: chain K residue 85 SER Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 122 GLU Chi-restraints excluded: chain M residue 174 ARG Chi-restraints excluded: chain N residue 14 GLU Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 314 LEU Chi-restraints excluded: chain N residue 322 LEU Chi-restraints excluded: chain O residue 18 ASP Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain O residue 196 ILE Chi-restraints excluded: chain P residue 163 SER Chi-restraints excluded: chain P residue 171 HIS Chi-restraints excluded: chain Q residue 401 VAL Chi-restraints excluded: chain Q residue 472 ILE Chi-restraints excluded: chain Q residue 570 MET Chi-restraints excluded: chain Q residue 583 LEU Chi-restraints excluded: chain Q residue 893 VAL Chi-restraints excluded: chain Q residue 950 TYR Chi-restraints excluded: chain Q residue 976 MET Chi-restraints excluded: chain S residue 191 LYS Chi-restraints excluded: chain S residue 218 THR Chi-restraints excluded: chain S residue 228 THR Chi-restraints excluded: chain S residue 341 THR Chi-restraints excluded: chain S residue 372 CYS Chi-restraints excluded: chain S residue 398 HIS Chi-restraints excluded: chain T residue 319 LEU Chi-restraints excluded: chain T residue 385 PHE Chi-restraints excluded: chain T residue 426 ASN Chi-restraints excluded: chain T residue 433 LEU Chi-restraints excluded: chain T residue 442 THR Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 468 GLU Chi-restraints excluded: chain T residue 517 ASN Chi-restraints excluded: chain T residue 532 ILE Chi-restraints excluded: chain T residue 562 SER Chi-restraints excluded: chain T residue 584 THR Chi-restraints excluded: chain T residue 664 THR Chi-restraints excluded: chain T residue 705 ARG Chi-restraints excluded: chain T residue 712 CYS Chi-restraints excluded: chain T residue 725 THR Chi-restraints excluded: chain T residue 739 SER Chi-restraints excluded: chain W residue 3 PHE Chi-restraints excluded: chain W residue 17 ASP Chi-restraints excluded: chain W residue 37 GLU Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 145 LEU Chi-restraints excluded: chain W residue 197 GLU Chi-restraints excluded: chain W residue 207 THR Chi-restraints excluded: chain W residue 224 LEU Chi-restraints excluded: chain Y residue 24 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 41 MET Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 99 LEU Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain b residue 29 VAL Chi-restraints excluded: chain d residue 15 GLN Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 74 VAL Chi-restraints excluded: chain e residue 25 THR Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 63 ILE Chi-restraints excluded: chain h residue 23 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 82 LEU Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain j residue 32 SER Chi-restraints excluded: chain j residue 63 ARG Chi-restraints excluded: chain j residue 94 LEU Chi-restraints excluded: chain j residue 103 VAL Chi-restraints excluded: chain k residue 6 VAL Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 52 ARG Chi-restraints excluded: chain k residue 98 GLU Chi-restraints excluded: chain k residue 99 ASP Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 52 LEU Chi-restraints excluded: chain l residue 53 ASN Chi-restraints excluded: chain l residue 62 MET Chi-restraints excluded: chain m residue 32 SER Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 78 GLU Chi-restraints excluded: chain m residue 100 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain o residue 153 LYS Chi-restraints excluded: chain o residue 185 HIS Chi-restraints excluded: chain o residue 290 ASP Chi-restraints excluded: chain o residue 317 VAL Chi-restraints excluded: chain o residue 454 CYS Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 23 GLN Chi-restraints excluded: chain p residue 28 THR Chi-restraints excluded: chain p residue 29 ILE Chi-restraints excluded: chain p residue 44 VAL Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 50 MET Chi-restraints excluded: chain p residue 53 VAL Chi-restraints excluded: chain p residue 60 ILE Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 89 LEU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 41 THR Chi-restraints excluded: chain q residue 71 ILE Chi-restraints excluded: chain r residue 19 ILE Chi-restraints excluded: chain r residue 46 ILE Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain v residue 15 LEU Chi-restraints excluded: chain w residue 200 LEU Chi-restraints excluded: chain w residue 353 ILE Chi-restraints excluded: chain w residue 457 TRP Chi-restraints excluded: chain y residue 75 TYR Chi-restraints excluded: chain y residue 96 SER Chi-restraints excluded: chain y residue 98 ASP Chi-restraints excluded: chain y residue 160 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1264 random chunks: chunk 614 optimal weight: 3.9990 chunk 796 optimal weight: 50.0000 chunk 1068 optimal weight: 2.9990 chunk 307 optimal weight: 2.9990 chunk 924 optimal weight: 0.9990 chunk 148 optimal weight: 0.9990 chunk 278 optimal weight: 20.0000 chunk 1004 optimal weight: 0.9980 chunk 420 optimal weight: 0.9980 chunk 1031 optimal weight: 1.9990 chunk 127 optimal weight: 3.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 553 ASN A 638 GLN A 961 GLN ** A1140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1449 ASN A1538 ASN ** A1548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1618 ASN A1792 ASN ** B 618 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1430 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 317 HIS L 29 GLN L 128 GLN L 139 GLN M 191 ASN N 72 GLN N 244 HIS ** P 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 67 GLN ** S 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 527 ASN T 596 GLN Z 13 GLN Z 117 ASN ** n 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 22 GLN s 134 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4713 r_free = 0.4713 target = 0.259088 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 79)----------------| | r_work = 0.4276 r_free = 0.4276 target = 0.203191 restraints weight = 157663.180| |-----------------------------------------------------------------------------| r_work (start): 0.4128 rms_B_bonded: 3.19 r_work: 0.3739 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3739 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6913 moved from start: 0.3888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 112280 Z= 0.217 Angle : 0.625 16.894 154436 Z= 0.314 Chirality : 0.042 0.365 17997 Planarity : 0.004 0.082 17650 Dihedral : 15.760 178.198 21593 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 2.60 % Allowed : 20.39 % Favored : 77.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.21 % 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: 1.13 (0.08), residues: 11940 helix: 1.62 (0.07), residues: 5502 sheet: -0.14 (0.12), residues: 1735 loop : 0.20 (0.09), residues: 4703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP w 88 HIS 0.008 0.001 HIS B1102 PHE 0.023 0.001 PHE j 95 TYR 0.051 0.001 TYR S 363 ARG 0.018 0.000 ARG T 335 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 69276.60 seconds wall clock time: 1184 minutes 12.97 seconds (71052.97 seconds total)