Starting phenix.real_space_refine on Sun Mar 10 23:34:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eep_28054/03_2024/8eep_28054_updated.pdb" } resolution = 2.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.019 sd= 0.171 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 720 5.49 5 S 780 5.16 5 C 66240 2.51 5 N 18060 2.21 5 O 22260 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 108060 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL A 221 " pdbres="IHP A 401 " Not linked: pdbres="IHP A 401 " pdbres="IHP A 402 " Chain: "B" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL B 221 " pdbres="IHP B 401 " Not linked: pdbres="IHP B 401 " pdbres="IHP B 402 " Chain: "C" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL C 221 " pdbres="IHP C 401 " Not linked: pdbres="IHP C 401 " pdbres="IHP C 402 " Chain: "D" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL D 221 " pdbres="IHP D 401 " Not linked: pdbres="IHP D 401 " pdbres="IHP D 402 " Chain: "E" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL E 221 " pdbres="IHP E 401 " Not linked: pdbres="IHP E 401 " pdbres="IHP E 402 " Chain: "F" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL F 221 " pdbres="IHP F 401 " Not linked: pdbres="IHP F 401 " pdbres="IHP F 402 " Chain: "G" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL G 221 " pdbres="IHP G 401 " Not linked: pdbres="IHP G 401 " pdbres="IHP G 402 " Chain: "H" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL H 221 " pdbres="IHP H 401 " Not linked: pdbres="IHP H 401 " pdbres="IHP H 402 " Chain: "I" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL I 221 " pdbres="IHP I 401 " Not linked: pdbres="IHP I 401 " pdbres="IHP I 402 " Chain: "J" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL J 221 " pdbres="IHP J 401 " Not linked: pdbres="IHP J 401 " pdbres="IHP J 402 " Chain: "K" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL K 221 " pdbres="IHP K 401 " Not linked: pdbres="IHP K 401 " pdbres="IHP K 402 " Chain: "L" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL L 221 " pdbres="IHP L 401 " Not linked: pdbres="IHP L 401 " pdbres="IHP L 402 " Chain: "M" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL M 221 " pdbres="IHP M 401 " Not linked: pdbres="IHP M 401 " pdbres="IHP M 402 " Chain: "N" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL N 221 " pdbres="IHP N 401 " Not linked: pdbres="IHP N 401 " pdbres="IHP N 402 " Chain: "O" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL O 221 " pdbres="IHP O 401 " Not linked: pdbres="IHP O 401 " pdbres="IHP O 402 " Chain: "P" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL P 221 " pdbres="IHP P 401 " Not linked: pdbres="IHP P 401 " pdbres="IHP P 402 " Chain: "Q" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL Q 221 " pdbres="IHP Q 401 " Not linked: pdbres="IHP Q 401 " pdbres="IHP Q 402 " Chain: "R" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL R 221 " pdbres="IHP R 401 " Not linked: pdbres="IHP R 401 " pdbres="IHP R 402 " Chain: "S" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL S 221 " pdbres="IHP S 401 " Not linked: pdbres="IHP S 401 " pdbres="IHP S 402 " Chain: "T" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL T 221 " pdbres="IHP T 401 " Not linked: pdbres="IHP T 401 " pdbres="IHP T 402 " Chain: "U" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL U 221 " pdbres="IHP U 401 " Not linked: pdbres="IHP U 401 " pdbres="IHP U 402 " Chain: "V" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL V 221 " pdbres="IHP V 401 " Not linked: pdbres="IHP V 401 " pdbres="IHP V 402 " Chain: "W" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL W 221 " pdbres="IHP W 401 " Not linked: pdbres="IHP W 401 " pdbres="IHP W 402 " Chain: "X" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL X 221 " pdbres="IHP X 401 " Not linked: pdbres="IHP X 401 " pdbres="IHP X 402 " Chain: "Y" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL Y 221 " pdbres="IHP Y 401 " Not linked: pdbres="IHP Y 401 " pdbres="IHP Y 402 " Chain: "Z" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL Z 221 " pdbres="IHP Z 401 " Not linked: pdbres="IHP Z 401 " pdbres="IHP Z 402 " Chain: "0" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 0 221 " pdbres="IHP 0 401 " Not linked: pdbres="IHP 0 401 " pdbres="IHP 0 402 " Chain: "1" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 1 221 " pdbres="IHP 1 401 " Not linked: pdbres="IHP 1 401 " pdbres="IHP 1 402 " Chain: "2" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 2 221 " pdbres="IHP 2 401 " Not linked: pdbres="IHP 2 401 " pdbres="IHP 2 402 " Chain: "3" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 3 221 " pdbres="IHP 3 401 " Not linked: pdbres="IHP 3 401 " pdbres="IHP 3 402 " Chain: "4" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 4 221 " pdbres="IHP 4 401 " Not linked: pdbres="IHP 4 401 " pdbres="IHP 4 402 " Chain: "5" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 5 221 " pdbres="IHP 5 401 " Not linked: pdbres="IHP 5 401 " pdbres="IHP 5 402 " Chain: "6" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 6 221 " pdbres="IHP 6 401 " Not linked: pdbres="IHP 6 401 " pdbres="IHP 6 402 " Chain: "7" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 7 221 " pdbres="IHP 7 401 " Not linked: pdbres="IHP 7 401 " pdbres="IHP 7 402 " Chain: "8" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 8 221 " pdbres="IHP 8 401 " Not linked: pdbres="IHP 8 401 " pdbres="IHP 8 402 " Chain: "9" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL 9 221 " pdbres="IHP 9 401 " Not linked: pdbres="IHP 9 401 " pdbres="IHP 9 402 " Chain: "a" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL a 221 " pdbres="IHP a 401 " Not linked: pdbres="IHP a 401 " pdbres="IHP a 402 " Chain: "b" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL b 221 " pdbres="IHP b 401 " Not linked: pdbres="IHP b 401 " pdbres="IHP b 402 " Chain: "c" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL c 221 " pdbres="IHP c 401 " Not linked: pdbres="IHP c 401 " pdbres="IHP c 402 " Chain: "d" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL d 221 " pdbres="IHP d 401 " Not linked: pdbres="IHP d 401 " pdbres="IHP d 402 " Chain: "e" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL e 221 " pdbres="IHP e 401 " Not linked: pdbres="IHP e 401 " pdbres="IHP e 402 " Chain: "f" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL f 221 " pdbres="IHP f 401 " Not linked: pdbres="IHP f 401 " pdbres="IHP f 402 " Chain: "g" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL g 221 " pdbres="IHP g 401 " Not linked: pdbres="IHP g 401 " pdbres="IHP g 402 " Chain: "h" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL h 221 " pdbres="IHP h 401 " Not linked: pdbres="IHP h 401 " pdbres="IHP h 402 " Chain: "i" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL i 221 " pdbres="IHP i 401 " Not linked: pdbres="IHP i 401 " pdbres="IHP i 402 " Chain: "j" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL j 221 " pdbres="IHP j 401 " Not linked: pdbres="IHP j 401 " pdbres="IHP j 402 " Chain: "k" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL k 221 " pdbres="IHP k 401 " Not linked: pdbres="IHP k 401 " pdbres="IHP k 402 " Chain: "l" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL l 221 " pdbres="IHP l 401 " Not linked: pdbres="IHP l 401 " pdbres="IHP l 402 " Chain: "m" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL m 221 " pdbres="IHP m 401 " Not linked: pdbres="IHP m 401 " pdbres="IHP m 402 " Chain: "n" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL n 221 " pdbres="IHP n 401 " Not linked: pdbres="IHP n 401 " pdbres="IHP n 402 " Chain: "o" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL o 221 " pdbres="IHP o 401 " Not linked: pdbres="IHP o 401 " pdbres="IHP o 402 " Chain: "p" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL p 221 " pdbres="IHP p 401 " Not linked: pdbres="IHP p 401 " pdbres="IHP p 402 " Chain: "q" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL q 221 " pdbres="IHP q 401 " Not linked: pdbres="IHP q 401 " pdbres="IHP q 402 " Chain: "r" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL r 221 " pdbres="IHP r 401 " Not linked: pdbres="IHP r 401 " pdbres="IHP r 402 " Chain: "s" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL s 221 " pdbres="IHP s 401 " Not linked: pdbres="IHP s 401 " pdbres="IHP s 402 " Chain: "t" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL t 221 " pdbres="IHP t 401 " Not linked: pdbres="IHP t 401 " pdbres="IHP t 402 " Chain: "u" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL u 221 " pdbres="IHP u 401 " Not linked: pdbres="IHP u 401 " pdbres="IHP u 402 " Chain: "v" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL v 221 " pdbres="IHP v 401 " Not linked: pdbres="IHP v 401 " pdbres="IHP v 402 " Chain: "w" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL w 221 " pdbres="IHP w 401 " Not linked: pdbres="IHP w 401 " pdbres="IHP w 402 " Chain: "x" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1801 Unusual residues: {'IHP': 2} Classifications: {'peptide': 221, 'undetermined': 2} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 203, None: 2} Not linked: pdbres="VAL x 221 " pdbres="IHP x 401 " Not linked: pdbres="IHP x 401 " pdbres="IHP x 402 " Residues with excluded nonbonded symmetry interactions: 120 residue: pdb=" C1 IHP A 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP A 401 " occ=0.01 residue: pdb=" C1 IHP A 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP A 402 " occ=0.01 residue: pdb=" C1 IHP B 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP B 401 " occ=0.01 residue: pdb=" C1 IHP B 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP B 402 " occ=0.01 residue: pdb=" C1 IHP C 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP C 401 " occ=0.01 residue: pdb=" C1 IHP C 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP C 402 " occ=0.01 residue: pdb=" C1 IHP D 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP D 401 " occ=0.01 residue: pdb=" C1 IHP D 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP D 402 " occ=0.01 residue: pdb=" C1 IHP E 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP E 401 " occ=0.01 residue: pdb=" C1 IHP E 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP E 402 " occ=0.01 residue: pdb=" C1 IHP F 401 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP F 401 " occ=0.01 residue: pdb=" C1 IHP F 402 " occ=0.01 ... (34 atoms not shown) pdb=" P6 IHP F 402 " occ=0.01 ... (remaining 108 not shown) Time building chain proxies: 38.91, per 1000 atoms: 0.36 Number of scatterers: 108060 At special positions: 0 Unit cell: (243, 243, 243, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 780 16.00 P 720 15.00 O 22260 8.00 N 18060 7.00 C 66240 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 Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68412 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F4 O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32392 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50402 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14382 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59407 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23387 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95427 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5377 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41397 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86422 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77417 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30591 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66611 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0213 O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12581 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21586 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93626 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57606 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84621 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48601 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75616 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3576 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39596 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61208 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7178 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43198 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25188 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70213 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34193 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97228 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T5 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52203 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16183 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79218 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88223 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81019 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90024 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63009 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35994 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8979 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26989 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72014 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0676 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99029 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44999 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54004 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17984 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10780 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46800 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37795 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82820 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64810 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N2 O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28790 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1775 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73815 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19785 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55805 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91825 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61208 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70213 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97228 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25188 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T5 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52203 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7178 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43198 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34193 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79218 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88223 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16183 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68412 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F4 O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32392 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86422 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14382 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50402 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77417 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41397 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59407 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5377 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23387 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95427 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57606 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84621 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30591 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0213 O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93626 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75616 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39596 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12581 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66611 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48601 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3576 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21586 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63009 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1775 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73815 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37795 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10780 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28790 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64810 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N2 O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82820 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46800 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99029 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90024 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26989 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55805 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19785 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91825 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81019 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72014 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0676 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35994 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44999 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17984 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54004 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8979 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21548 O12 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57568 O12 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30553 O12 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93588 O12 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0201 O12 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84583 O12 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48563 O12 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12543 O12 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3538 O12 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75578 O12 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66573 O12 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39558 O12 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52165 O12 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70175 O12 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88185 O12 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7140 O12 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79180 O12 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43160 O12 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25150 O12 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61170 O12 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97190 O12 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S3 O12 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16145 O12 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34155 O12 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O12 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64772 O12 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73777 O12 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37757 O12 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82782 O12 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10742 O12 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46762 O12 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M0 O12 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28752 O12 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91787 O12 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55767 O12 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19747 O12 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O12 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41359 O12 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59369 O12 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95389 O12 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5339 O12 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50364 O12 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14344 O12 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77379 O12 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68374 O12 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E2 O12 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32354 O12 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86384 O12 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62971 O12 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8941 O12 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80981 O12 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44961 O12 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26951 O12 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98991 O12 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17946 O12 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89986 O12 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53966 O12 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71976 O12 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35956 O12 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0664 O12 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99029 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8979 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44999 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63009 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26989 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81019 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72014 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0676 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35994 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17984 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54004 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90024 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57606 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93626 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0213 O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21586 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66611 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30591 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12581 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39596 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84621 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48601 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75616 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3576 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50402 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59407 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68412 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32392 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5377 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77417 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41397 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F4 O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86422 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14382 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23387 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95427 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19785 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64810 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N2 O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28790 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1775 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73815 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37795 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46800 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55805 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91825 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10780 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82820 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70213 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52203 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34193 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T5 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16183 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7178 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79218 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43198 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61208 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88223 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25188 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97228 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0211 O12 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30589 O12 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66609 O12 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93624 O12 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57604 O12 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21584 O12 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75614 O12 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3574 O12 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39594 O12 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84619 O12 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12579 O12 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48599 O12 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63007 O12 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0674 O12 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72012 O12 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35992 O12 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44997 O12 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99027 O12 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81017 O12 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26987 O12 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90022 O12 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54002 O12 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17982 O12 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8977 O12 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77415 O12 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41395 O12 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59405 O12 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5375 O12 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50400 O12 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95425 O12 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68410 O12 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F2 O12 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32390 O12 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86420 O12 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23385 O12 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14380 O12 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34191 O12 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16181 O12 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88221 O12 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70211 O12 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T3 O12 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52201 O12 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7176 O12 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79216 O12 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25186 O12 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43196 O12 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61206 O12 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97226 O12 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10778 O12 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46798 O12 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91823 O12 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64808 O12 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55803 O12 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O12 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N0 O12 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37793 O12 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19783 O12 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82818 O12 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28788 O12 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73813 O12 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5341 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41361 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77381 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32356 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68376 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E4 O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97192 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25152 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61172 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88187 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16147 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S5 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70177 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52167 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34157 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7142 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79182 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43162 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75580 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3540 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30555 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0203 O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12545 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48565 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93590 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57570 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39560 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84585 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66575 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23351 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95391 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14346 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59371 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86386 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50366 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62973 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98993 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0666 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89988 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44963 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71978 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80983 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26953 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53968 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35958 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17948 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8943 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M2 O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1739 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73779 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28754 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64774 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55769 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46764 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37759 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82784 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10744 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91789 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86383 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95388 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59368 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41358 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77378 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5338 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14343 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50363 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68373 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E1 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32353 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S2 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34154 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70174 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7139 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79179 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88184 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61169 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16144 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25149 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97189 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52164 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43159 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10741 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46761 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55766 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91786 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19746 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82781 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28751 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00LZ O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37756 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64771 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73776 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26950 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98990 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62970 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89985 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17945 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8940 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80980 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53965 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44960 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0663 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71975 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35955 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12542 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3537 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84582 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48562 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30552 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75577 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0200 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39557 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57567 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93587 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66572 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73812 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37792 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82817 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10777 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55802 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19782 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91822 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46797 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00MZ O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28787 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64807 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57603 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93623 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75613 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30588 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48598 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0210 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84618 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3573 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21583 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39593 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12578 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66608 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70210 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T2 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34190 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7175 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79215 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43195 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61205 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97225 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88220 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25185 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16180 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52200 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63006 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99026 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0673 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35991 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72011 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26986 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54001 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90021 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81016 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44996 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17981 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8976 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14379 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50399 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86419 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5374 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77414 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41394 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23384 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59404 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95424 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68409 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F1 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32389 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46798 O12 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73813 O12 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37793 O12 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N0 O12 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82818 O12 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28788 O12 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10778 O12 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64808 O12 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O12 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55803 O12 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19783 O12 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91823 O12 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70211 O12 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52201 O12 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88221 O12 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16181 O12 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34191 O12 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T3 O12 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43196 O12 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97226 O12 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61206 O12 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25186 O12 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79216 O12 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7176 O12 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66609 O12 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0211 O12 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30589 O12 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57604 O12 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93624 O12 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84619 O12 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21584 O12 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3574 O12 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75614 O12 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39594 O12 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12579 O12 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48599 O12 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63007 O12 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26987 O12 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17982 O12 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72012 O12 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0674 O12 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35992 O12 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99027 O12 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90022 O12 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54002 O12 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44997 O12 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81017 O12 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8977 O12 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5375 O12 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77415 O12 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41395 O12 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95425 O12 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23385 O12 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59405 O12 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14380 O12 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50400 O12 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68410 O12 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32390 O12 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86420 O12 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F2 O12 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19785 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10780 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55805 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91825 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82820 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46800 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64810 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N2 O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28790 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73815 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37795 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1775 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88223 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25188 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61208 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97228 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16183 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52203 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7178 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79218 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43198 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T5 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34193 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70213 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26989 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17984 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54004 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72014 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99029 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44999 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63009 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0676 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35994 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90024 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8979 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81019 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57606 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30591 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12581 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84621 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39596 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93626 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75616 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66611 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0213 O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3576 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48601 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21586 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86422 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23387 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95427 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14382 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50402 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59407 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77417 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5377 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41397 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F4 O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32392 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68412 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0674 O12 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35992 O12 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90022 O12 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54002 O12 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17982 O12 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99027 O12 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8977 O12 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81017 O12 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63007 O12 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26987 O12 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72012 O12 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44997 O12 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19783 O12 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46798 O12 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55803 O12 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64808 O12 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91823 O12 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82818 O12 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28788 O12 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37793 O12 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N0 O12 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73813 O12 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10778 O12 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O12 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25186 O12 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43196 O12 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97226 O12 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61206 O12 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79216 O12 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7176 O12 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70211 O12 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52201 O12 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16181 O12 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T3 O12 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34191 O12 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88221 O12 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48599 O12 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84619 O12 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12579 O12 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75614 O12 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3574 O12 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39594 O12 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57604 O12 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21584 O12 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93624 O12 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66609 O12 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0211 O12 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30589 O12 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95425 O12 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23385 O12 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32390 O12 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68410 O12 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59405 O12 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F2 O12 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86420 O12 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5375 O12 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41395 O12 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14380 O12 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77415 O12 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50400 O12 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3575 O13 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84620 O13 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75615 O13 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39595 O13 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12580 O13 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48600 O13 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66610 O13 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30590 O13 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0212 O13 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93625 O13 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21585 O13 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57605 O13 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64809 O13 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N1 O13 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55804 O13 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91824 O13 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28789 O13 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19784 O13 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82819 O13 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73814 O13 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O13 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10779 O13 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37794 O13 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46799 O13 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5376 O13 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95426 O13 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23386 O13 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86421 O13 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14381 O13 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77416 O13 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41396 O13 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F3 O13 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68411 O13 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32391 O13 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59406 O13 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50401 O13 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44998 O13 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72013 O13 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17983 O13 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26988 O13 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90023 O13 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54003 O13 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63008 O13 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99028 O13 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35993 O13 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8978 O13 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81018 O13 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0675 O13 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88222 O13 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52202 O13 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70212 O13 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16182 O13 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7177 O13 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79217 O13 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43197 O13 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61207 O13 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T4 O13 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34192 O13 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25187 O13 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97227 O13 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93591 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30556 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66576 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0204 O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57571 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84586 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12546 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48566 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75581 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3541 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39561 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10745 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82785 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M3 O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91790 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73780 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37760 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55770 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19750 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28755 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46765 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64775 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1740 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59372 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23352 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95392 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50367 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14347 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77382 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41362 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86387 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5342 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32357 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E5 O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68377 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0667 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35959 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62974 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26954 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71979 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98994 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8944 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80984 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44964 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17949 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53969 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89989 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25153 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61173 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16148 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52168 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S6 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97193 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34158 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88188 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79183 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43163 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70178 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7143 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM63010 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72015 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54005 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45000 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35995 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26990 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99030 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0677 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90025 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17985 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81020 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8980 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48602 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84622 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12582 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57607 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21587 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93627 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3577 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75617 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39597 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66612 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0214 O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30592 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55806 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91826 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19786 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37796 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1776 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73816 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28791 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N3 O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64811 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10781 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46801 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82821 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F5 O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77418 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32393 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41398 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59408 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86423 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68413 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5378 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95428 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50403 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14383 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23388 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70214 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34194 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7179 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T6 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88224 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79219 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16184 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43199 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52204 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61209 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97229 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25189 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53967 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26952 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98992 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17947 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89987 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35957 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71977 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0665 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62972 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8942 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80982 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44962 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34156 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25151 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S4 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97191 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70176 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7141 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79181 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43161 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88186 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16146 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52166 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61171 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E3 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32355 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77380 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68375 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41360 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95390 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59370 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86385 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14345 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50365 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5340 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30554 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3539 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75579 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0202 O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39559 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57569 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66574 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93589 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84584 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12544 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48564 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64773 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M1 O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73778 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28753 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37758 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82783 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91788 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55768 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19748 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10743 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46763 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68378 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32358 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03E6 O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14348 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5343 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50368 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41363 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23353 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59373 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95393 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77383 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86388 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3542 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12547 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48567 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30557 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39562 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66577 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0205 O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84587 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57572 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93592 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75582 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73781 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91791 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00M4 O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64776 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28756 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1741 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37761 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82786 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10746 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46766 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55771 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0668 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89990 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71980 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35960 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17950 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53970 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62975 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98995 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26955 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8945 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80985 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44965 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7144 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79184 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04S7 O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34159 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25154 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43164 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70179 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52169 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16149 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97194 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61174 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88189 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43200 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70215 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16185 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52205 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25190 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7180 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79220 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04T7 O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34195 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88225 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61210 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97230 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39598 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66613 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48603 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57608 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30593 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75618 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0215 O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12583 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84623 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3578 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93628 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21588 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73817 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37797 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19787 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91827 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55807 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82822 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1777 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10782 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00N4 O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28792 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46802 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64812 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77419 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59409 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86424 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5379 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41399 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23389 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50404 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14384 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95429 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32394 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68414 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03F6 O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8981 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM45001 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM81021 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35996 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM63011 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM72016 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0678 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM99031 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17986 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM54006 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26991 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM90026 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=60, symmetry=0 Number of additional bonds: simple=60, symmetry=0 Coordination: Other bonds: Time building additional restraints: 60.42 Conformation dependent library (CDL) restraints added in 13.4 seconds 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24960 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: 720 helices and 60 sheets defined 75.6% alpha, 3.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 19.84 Creating SS restraints... Processing helix chain 'A' and resid 16 through 29 Processing helix chain 'A' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE A 37 " --> pdb=" O SER A 33 " (cutoff:3.500A) Proline residue: A 38 - end of helix removed outlier: 3.679A pdb=" N GLU A 45 " --> pdb=" O SER A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR A 58 " --> pdb=" O THR A 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL A 59 " --> pdb=" O MET A 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA A 60 " --> pdb=" O LEU A 56 " (cutoff:3.500A) Proline residue: A 61 - end of helix Processing helix chain 'A' and resid 62 through 85 Proline residue: A 85 - end of helix Processing helix chain 'A' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA A 105 " --> pdb=" O GLY A 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY A 106 " --> pdb=" O SER A 102 " (cutoff:3.500A) Processing helix chain 'A' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS A 120 " --> pdb=" O GLY A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE A 129 " --> pdb=" O PRO A 125 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE A 153 " --> pdb=" O SER A 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG A 154 " --> pdb=" O ILE A 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 149 through 154' Processing helix chain 'A' and resid 160 through 176 Processing helix chain 'A' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU A 190 " --> pdb=" O THR A 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA A 194 " --> pdb=" O LEU A 190 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 206 Processing helix chain 'A' and resid 210 through 219 Processing helix chain 'B' and resid 16 through 29 Processing helix chain 'B' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE B 37 " --> pdb=" O SER B 33 " (cutoff:3.500A) Proline residue: B 38 - end of helix removed outlier: 3.679A pdb=" N GLU B 45 " --> pdb=" O SER B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR B 58 " --> pdb=" O THR B 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL B 59 " --> pdb=" O MET B 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA B 60 " --> pdb=" O LEU B 56 " (cutoff:3.500A) Proline residue: B 61 - end of helix Processing helix chain 'B' and resid 62 through 85 Proline residue: B 85 - end of helix Processing helix chain 'B' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA B 105 " --> pdb=" O GLY B 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY B 106 " --> pdb=" O SER B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE B 129 " --> pdb=" O PRO B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE B 153 " --> pdb=" O SER B 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG B 154 " --> pdb=" O ILE B 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 149 through 154' Processing helix chain 'B' and resid 160 through 176 Processing helix chain 'B' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU B 190 " --> pdb=" O THR B 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL B 191 " --> pdb=" O GLU B 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 206 Processing helix chain 'B' and resid 210 through 219 Processing helix chain 'C' and resid 16 through 29 Processing helix chain 'C' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE C 37 " --> pdb=" O SER C 33 " (cutoff:3.500A) Proline residue: C 38 - end of helix removed outlier: 3.680A pdb=" N GLU C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR C 58 " --> pdb=" O THR C 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL C 59 " --> pdb=" O MET C 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA C 60 " --> pdb=" O LEU C 56 " (cutoff:3.500A) Proline residue: C 61 - end of helix Processing helix chain 'C' and resid 62 through 85 Proline residue: C 85 - end of helix Processing helix chain 'C' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA C 105 " --> pdb=" O GLY C 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY C 106 " --> pdb=" O SER C 102 " (cutoff:3.500A) Processing helix chain 'C' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS C 120 " --> pdb=" O GLY C 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE C 129 " --> pdb=" O PRO C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE C 153 " --> pdb=" O SER C 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG C 154 " --> pdb=" O ILE C 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 149 through 154' Processing helix chain 'C' and resid 160 through 176 Processing helix chain 'C' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU C 190 " --> pdb=" O THR C 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL C 191 " --> pdb=" O GLU C 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA C 194 " --> pdb=" O LEU C 190 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 206 Processing helix chain 'C' and resid 210 through 219 Processing helix chain 'D' and resid 16 through 29 Processing helix chain 'D' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE D 37 " --> pdb=" O SER D 33 " (cutoff:3.500A) Proline residue: D 38 - end of helix removed outlier: 3.679A pdb=" N GLU D 45 " --> pdb=" O SER D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR D 58 " --> pdb=" O THR D 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL D 59 " --> pdb=" O MET D 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA D 60 " --> pdb=" O LEU D 56 " (cutoff:3.500A) Proline residue: D 61 - end of helix Processing helix chain 'D' and resid 62 through 85 Proline residue: D 85 - end of helix Processing helix chain 'D' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA D 105 " --> pdb=" O GLY D 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY D 106 " --> pdb=" O SER D 102 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS D 120 " --> pdb=" O GLY D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE D 129 " --> pdb=" O PRO D 125 " (cutoff:3.500A) Processing helix chain 'D' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE D 153 " --> pdb=" O SER D 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG D 154 " --> pdb=" O ILE D 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 149 through 154' Processing helix chain 'D' and resid 160 through 176 Processing helix chain 'D' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU D 190 " --> pdb=" O THR D 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL D 191 " --> pdb=" O GLU D 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 195 through 206 Processing helix chain 'D' and resid 210 through 219 Processing helix chain 'E' and resid 16 through 29 Processing helix chain 'E' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE E 37 " --> pdb=" O SER E 33 " (cutoff:3.500A) Proline residue: E 38 - end of helix removed outlier: 3.679A pdb=" N GLU E 45 " --> pdb=" O SER E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR E 58 " --> pdb=" O THR E 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL E 59 " --> pdb=" O MET E 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA E 60 " --> pdb=" O LEU E 56 " (cutoff:3.500A) Proline residue: E 61 - end of helix Processing helix chain 'E' and resid 62 through 85 Proline residue: E 85 - end of helix Processing helix chain 'E' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA E 105 " --> pdb=" O GLY E 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY E 106 " --> pdb=" O SER E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS E 120 " --> pdb=" O GLY E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE E 129 " --> pdb=" O PRO E 125 " (cutoff:3.500A) Processing helix chain 'E' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE E 153 " --> pdb=" O SER E 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG E 154 " --> pdb=" O ILE E 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 149 through 154' Processing helix chain 'E' and resid 160 through 176 Processing helix chain 'E' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU E 190 " --> pdb=" O THR E 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL E 191 " --> pdb=" O GLU E 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA E 194 " --> pdb=" O LEU E 190 " (cutoff:3.500A) Processing helix chain 'E' and resid 195 through 206 Processing helix chain 'E' and resid 210 through 219 Processing helix chain 'F' and resid 16 through 29 Processing helix chain 'F' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE F 37 " --> pdb=" O SER F 33 " (cutoff:3.500A) Proline residue: F 38 - end of helix removed outlier: 3.679A pdb=" N GLU F 45 " --> pdb=" O SER F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR F 58 " --> pdb=" O THR F 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL F 59 " --> pdb=" O MET F 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA F 60 " --> pdb=" O LEU F 56 " (cutoff:3.500A) Proline residue: F 61 - end of helix Processing helix chain 'F' and resid 62 through 85 Proline residue: F 85 - end of helix Processing helix chain 'F' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA F 105 " --> pdb=" O GLY F 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY F 106 " --> pdb=" O SER F 102 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS F 120 " --> pdb=" O GLY F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE F 129 " --> pdb=" O PRO F 125 " (cutoff:3.500A) Processing helix chain 'F' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE F 153 " --> pdb=" O SER F 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG F 154 " --> pdb=" O ILE F 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 149 through 154' Processing helix chain 'F' and resid 160 through 176 Processing helix chain 'F' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU F 190 " --> pdb=" O THR F 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA F 194 " --> pdb=" O LEU F 190 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 206 Processing helix chain 'F' and resid 210 through 219 Processing helix chain 'G' and resid 16 through 29 Processing helix chain 'G' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE G 37 " --> pdb=" O SER G 33 " (cutoff:3.500A) Proline residue: G 38 - end of helix removed outlier: 3.679A pdb=" N GLU G 45 " --> pdb=" O SER G 41 " (cutoff:3.500A) Processing helix chain 'G' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR G 58 " --> pdb=" O THR G 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL G 59 " --> pdb=" O MET G 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA G 60 " --> pdb=" O LEU G 56 " (cutoff:3.500A) Proline residue: G 61 - end of helix Processing helix chain 'G' and resid 62 through 85 Proline residue: G 85 - end of helix Processing helix chain 'G' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA G 105 " --> pdb=" O GLY G 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY G 106 " --> pdb=" O SER G 102 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS G 120 " --> pdb=" O GLY G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE G 129 " --> pdb=" O PRO G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE G 153 " --> pdb=" O SER G 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG G 154 " --> pdb=" O ILE G 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 149 through 154' Processing helix chain 'G' and resid 160 through 176 Processing helix chain 'G' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU G 190 " --> pdb=" O THR G 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL G 191 " --> pdb=" O GLU G 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA G 194 " --> pdb=" O LEU G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 195 through 206 Processing helix chain 'G' and resid 210 through 219 Processing helix chain 'H' and resid 16 through 29 Processing helix chain 'H' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE H 37 " --> pdb=" O SER H 33 " (cutoff:3.500A) Proline residue: H 38 - end of helix removed outlier: 3.680A pdb=" N GLU H 45 " --> pdb=" O SER H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR H 58 " --> pdb=" O THR H 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL H 59 " --> pdb=" O MET H 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA H 60 " --> pdb=" O LEU H 56 " (cutoff:3.500A) Proline residue: H 61 - end of helix Processing helix chain 'H' and resid 62 through 85 Proline residue: H 85 - end of helix Processing helix chain 'H' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA H 105 " --> pdb=" O GLY H 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY H 106 " --> pdb=" O SER H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS H 120 " --> pdb=" O GLY H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE H 129 " --> pdb=" O PRO H 125 " (cutoff:3.500A) Processing helix chain 'H' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE H 153 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG H 154 " --> pdb=" O ILE H 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 149 through 154' Processing helix chain 'H' and resid 160 through 176 Processing helix chain 'H' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU H 190 " --> pdb=" O THR H 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL H 191 " --> pdb=" O GLU H 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA H 194 " --> pdb=" O LEU H 190 " (cutoff:3.500A) Processing helix chain 'H' and resid 195 through 206 Processing helix chain 'H' and resid 210 through 219 Processing helix chain 'I' and resid 16 through 29 Processing helix chain 'I' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE I 37 " --> pdb=" O SER I 33 " (cutoff:3.500A) Proline residue: I 38 - end of helix removed outlier: 3.679A pdb=" N GLU I 45 " --> pdb=" O SER I 41 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR I 58 " --> pdb=" O THR I 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL I 59 " --> pdb=" O MET I 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA I 60 " --> pdb=" O LEU I 56 " (cutoff:3.500A) Proline residue: I 61 - end of helix Processing helix chain 'I' and resid 62 through 85 Proline residue: I 85 - end of helix Processing helix chain 'I' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA I 105 " --> pdb=" O GLY I 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY I 106 " --> pdb=" O SER I 102 " (cutoff:3.500A) Processing helix chain 'I' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS I 120 " --> pdb=" O GLY I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE I 129 " --> pdb=" O PRO I 125 " (cutoff:3.500A) Processing helix chain 'I' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE I 153 " --> pdb=" O SER I 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG I 154 " --> pdb=" O ILE I 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 149 through 154' Processing helix chain 'I' and resid 160 through 176 Processing helix chain 'I' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU I 190 " --> pdb=" O THR I 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL I 191 " --> pdb=" O GLU I 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA I 194 " --> pdb=" O LEU I 190 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 206 Processing helix chain 'I' and resid 210 through 219 Processing helix chain 'J' and resid 16 through 29 Processing helix chain 'J' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE J 37 " --> pdb=" O SER J 33 " (cutoff:3.500A) Proline residue: J 38 - end of helix removed outlier: 3.679A pdb=" N GLU J 45 " --> pdb=" O SER J 41 " (cutoff:3.500A) Processing helix chain 'J' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR J 58 " --> pdb=" O THR J 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL J 59 " --> pdb=" O MET J 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA J 60 " --> pdb=" O LEU J 56 " (cutoff:3.500A) Proline residue: J 61 - end of helix Processing helix chain 'J' and resid 62 through 85 Proline residue: J 85 - end of helix Processing helix chain 'J' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA J 105 " --> pdb=" O GLY J 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY J 106 " --> pdb=" O SER J 102 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS J 120 " --> pdb=" O GLY J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE J 129 " --> pdb=" O PRO J 125 " (cutoff:3.500A) Processing helix chain 'J' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE J 153 " --> pdb=" O SER J 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG J 154 " --> pdb=" O ILE J 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 149 through 154' Processing helix chain 'J' and resid 160 through 176 Processing helix chain 'J' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU J 190 " --> pdb=" O THR J 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL J 191 " --> pdb=" O GLU J 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA J 194 " --> pdb=" O LEU J 190 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 206 Processing helix chain 'J' and resid 210 through 219 Processing helix chain 'K' and resid 16 through 29 Processing helix chain 'K' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE K 37 " --> pdb=" O SER K 33 " (cutoff:3.500A) Proline residue: K 38 - end of helix removed outlier: 3.679A pdb=" N GLU K 45 " --> pdb=" O SER K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR K 58 " --> pdb=" O THR K 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL K 59 " --> pdb=" O MET K 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA K 60 " --> pdb=" O LEU K 56 " (cutoff:3.500A) Proline residue: K 61 - end of helix Processing helix chain 'K' and resid 62 through 85 Proline residue: K 85 - end of helix Processing helix chain 'K' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA K 105 " --> pdb=" O GLY K 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY K 106 " --> pdb=" O SER K 102 " (cutoff:3.500A) Processing helix chain 'K' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS K 120 " --> pdb=" O GLY K 116 " (cutoff:3.500A) Processing helix chain 'K' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE K 129 " --> pdb=" O PRO K 125 " (cutoff:3.500A) Processing helix chain 'K' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE K 153 " --> pdb=" O SER K 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG K 154 " --> pdb=" O ILE K 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 149 through 154' Processing helix chain 'K' and resid 160 through 176 Processing helix chain 'K' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU K 190 " --> pdb=" O THR K 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL K 191 " --> pdb=" O GLU K 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA K 194 " --> pdb=" O LEU K 190 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 206 Processing helix chain 'K' and resid 210 through 219 Processing helix chain 'L' and resid 16 through 29 Processing helix chain 'L' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE L 37 " --> pdb=" O SER L 33 " (cutoff:3.500A) Proline residue: L 38 - end of helix removed outlier: 3.679A pdb=" N GLU L 45 " --> pdb=" O SER L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR L 58 " --> pdb=" O THR L 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL L 59 " --> pdb=" O MET L 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA L 60 " --> pdb=" O LEU L 56 " (cutoff:3.500A) Proline residue: L 61 - end of helix Processing helix chain 'L' and resid 62 through 85 Proline residue: L 85 - end of helix Processing helix chain 'L' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA L 105 " --> pdb=" O GLY L 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY L 106 " --> pdb=" O SER L 102 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS L 120 " --> pdb=" O GLY L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE L 129 " --> pdb=" O PRO L 125 " (cutoff:3.500A) Processing helix chain 'L' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE L 153 " --> pdb=" O SER L 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG L 154 " --> pdb=" O ILE L 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 149 through 154' Processing helix chain 'L' and resid 160 through 176 Processing helix chain 'L' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU L 190 " --> pdb=" O THR L 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL L 191 " --> pdb=" O GLU L 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA L 194 " --> pdb=" O LEU L 190 " (cutoff:3.500A) Processing helix chain 'L' and resid 195 through 206 Processing helix chain 'L' and resid 210 through 219 Processing helix chain 'M' and resid 16 through 29 Processing helix chain 'M' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE M 37 " --> pdb=" O SER M 33 " (cutoff:3.500A) Proline residue: M 38 - end of helix removed outlier: 3.680A pdb=" N GLU M 45 " --> pdb=" O SER M 41 " (cutoff:3.500A) Processing helix chain 'M' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL M 59 " --> pdb=" O MET M 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA M 60 " --> pdb=" O LEU M 56 " (cutoff:3.500A) Proline residue: M 61 - end of helix Processing helix chain 'M' and resid 62 through 85 Proline residue: M 85 - end of helix Processing helix chain 'M' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA M 105 " --> pdb=" O GLY M 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY M 106 " --> pdb=" O SER M 102 " (cutoff:3.500A) Processing helix chain 'M' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS M 120 " --> pdb=" O GLY M 116 " (cutoff:3.500A) Processing helix chain 'M' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE M 129 " --> pdb=" O PRO M 125 " (cutoff:3.500A) Processing helix chain 'M' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE M 153 " --> pdb=" O SER M 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG M 154 " --> pdb=" O ILE M 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 149 through 154' Processing helix chain 'M' and resid 160 through 176 Processing helix chain 'M' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU M 190 " --> pdb=" O THR M 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL M 191 " --> pdb=" O GLU M 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA M 194 " --> pdb=" O LEU M 190 " (cutoff:3.500A) Processing helix chain 'M' and resid 195 through 206 Processing helix chain 'M' and resid 210 through 219 Processing helix chain 'N' and resid 16 through 29 Processing helix chain 'N' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE N 37 " --> pdb=" O SER N 33 " (cutoff:3.500A) Proline residue: N 38 - end of helix removed outlier: 3.679A pdb=" N GLU N 45 " --> pdb=" O SER N 41 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR N 58 " --> pdb=" O THR N 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL N 59 " --> pdb=" O MET N 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA N 60 " --> pdb=" O LEU N 56 " (cutoff:3.500A) Proline residue: N 61 - end of helix Processing helix chain 'N' and resid 62 through 85 Proline residue: N 85 - end of helix Processing helix chain 'N' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA N 105 " --> pdb=" O GLY N 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY N 106 " --> pdb=" O SER N 102 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS N 120 " --> pdb=" O GLY N 116 " (cutoff:3.500A) Processing helix chain 'N' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE N 129 " --> pdb=" O PRO N 125 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE N 153 " --> pdb=" O SER N 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG N 154 " --> pdb=" O ILE N 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 149 through 154' Processing helix chain 'N' and resid 160 through 176 Processing helix chain 'N' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU N 190 " --> pdb=" O THR N 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL N 191 " --> pdb=" O GLU N 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA N 194 " --> pdb=" O LEU N 190 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 206 Processing helix chain 'N' and resid 210 through 219 Processing helix chain 'O' and resid 16 through 29 Processing helix chain 'O' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE O 37 " --> pdb=" O SER O 33 " (cutoff:3.500A) Proline residue: O 38 - end of helix removed outlier: 3.679A pdb=" N GLU O 45 " --> pdb=" O SER O 41 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR O 58 " --> pdb=" O THR O 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL O 59 " --> pdb=" O MET O 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA O 60 " --> pdb=" O LEU O 56 " (cutoff:3.500A) Proline residue: O 61 - end of helix Processing helix chain 'O' and resid 62 through 85 Proline residue: O 85 - end of helix Processing helix chain 'O' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA O 105 " --> pdb=" O GLY O 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY O 106 " --> pdb=" O SER O 102 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS O 120 " --> pdb=" O GLY O 116 " (cutoff:3.500A) Processing helix chain 'O' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE O 129 " --> pdb=" O PRO O 125 " (cutoff:3.500A) Processing helix chain 'O' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE O 153 " --> pdb=" O SER O 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG O 154 " --> pdb=" O ILE O 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 149 through 154' Processing helix chain 'O' and resid 160 through 176 Processing helix chain 'O' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU O 190 " --> pdb=" O THR O 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL O 191 " --> pdb=" O GLU O 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA O 194 " --> pdb=" O LEU O 190 " (cutoff:3.500A) Processing helix chain 'O' and resid 195 through 206 Processing helix chain 'O' and resid 210 through 219 Processing helix chain 'P' and resid 16 through 29 Processing helix chain 'P' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE P 37 " --> pdb=" O SER P 33 " (cutoff:3.500A) Proline residue: P 38 - end of helix removed outlier: 3.679A pdb=" N GLU P 45 " --> pdb=" O SER P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR P 58 " --> pdb=" O THR P 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL P 59 " --> pdb=" O MET P 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA P 60 " --> pdb=" O LEU P 56 " (cutoff:3.500A) Proline residue: P 61 - end of helix Processing helix chain 'P' and resid 62 through 85 Proline residue: P 85 - end of helix Processing helix chain 'P' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA P 105 " --> pdb=" O GLY P 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY P 106 " --> pdb=" O SER P 102 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS P 120 " --> pdb=" O GLY P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE P 129 " --> pdb=" O PRO P 125 " (cutoff:3.500A) Processing helix chain 'P' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE P 153 " --> pdb=" O SER P 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG P 154 " --> pdb=" O ILE P 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 149 through 154' Processing helix chain 'P' and resid 160 through 176 Processing helix chain 'P' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU P 190 " --> pdb=" O THR P 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL P 191 " --> pdb=" O GLU P 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA P 194 " --> pdb=" O LEU P 190 " (cutoff:3.500A) Processing helix chain 'P' and resid 195 through 206 Processing helix chain 'P' and resid 210 through 219 Processing helix chain 'Q' and resid 16 through 29 Processing helix chain 'Q' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE Q 37 " --> pdb=" O SER Q 33 " (cutoff:3.500A) Proline residue: Q 38 - end of helix removed outlier: 3.679A pdb=" N GLU Q 45 " --> pdb=" O SER Q 41 " (cutoff:3.500A) Processing helix chain 'Q' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR Q 58 " --> pdb=" O THR Q 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL Q 59 " --> pdb=" O MET Q 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Proline residue: Q 61 - end of helix Processing helix chain 'Q' and resid 62 through 85 Proline residue: Q 85 - end of helix Processing helix chain 'Q' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA Q 105 " --> pdb=" O GLY Q 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS Q 120 " --> pdb=" O GLY Q 116 " (cutoff:3.500A) Processing helix chain 'Q' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE Q 129 " --> pdb=" O PRO Q 125 " (cutoff:3.500A) Processing helix chain 'Q' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE Q 153 " --> pdb=" O SER Q 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG Q 154 " --> pdb=" O ILE Q 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 149 through 154' Processing helix chain 'Q' and resid 160 through 176 Processing helix chain 'Q' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU Q 190 " --> pdb=" O THR Q 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL Q 191 " --> pdb=" O GLU Q 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA Q 194 " --> pdb=" O LEU Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 195 through 206 Processing helix chain 'Q' and resid 210 through 219 Processing helix chain 'R' and resid 16 through 29 Processing helix chain 'R' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE R 37 " --> pdb=" O SER R 33 " (cutoff:3.500A) Proline residue: R 38 - end of helix removed outlier: 3.680A pdb=" N GLU R 45 " --> pdb=" O SER R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL R 59 " --> pdb=" O MET R 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA R 60 " --> pdb=" O LEU R 56 " (cutoff:3.500A) Proline residue: R 61 - end of helix Processing helix chain 'R' and resid 62 through 85 Proline residue: R 85 - end of helix Processing helix chain 'R' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA R 105 " --> pdb=" O GLY R 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY R 106 " --> pdb=" O SER R 102 " (cutoff:3.500A) Processing helix chain 'R' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS R 120 " --> pdb=" O GLY R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE R 129 " --> pdb=" O PRO R 125 " (cutoff:3.500A) Processing helix chain 'R' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE R 153 " --> pdb=" O SER R 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG R 154 " --> pdb=" O ILE R 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 149 through 154' Processing helix chain 'R' and resid 160 through 176 Processing helix chain 'R' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU R 190 " --> pdb=" O THR R 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL R 191 " --> pdb=" O GLU R 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA R 194 " --> pdb=" O LEU R 190 " (cutoff:3.500A) Processing helix chain 'R' and resid 195 through 206 Processing helix chain 'R' and resid 210 through 219 Processing helix chain 'S' and resid 16 through 29 Processing helix chain 'S' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE S 37 " --> pdb=" O SER S 33 " (cutoff:3.500A) Proline residue: S 38 - end of helix removed outlier: 3.679A pdb=" N GLU S 45 " --> pdb=" O SER S 41 " (cutoff:3.500A) Processing helix chain 'S' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR S 58 " --> pdb=" O THR S 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL S 59 " --> pdb=" O MET S 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA S 60 " --> pdb=" O LEU S 56 " (cutoff:3.500A) Proline residue: S 61 - end of helix Processing helix chain 'S' and resid 62 through 85 Proline residue: S 85 - end of helix Processing helix chain 'S' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA S 105 " --> pdb=" O GLY S 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY S 106 " --> pdb=" O SER S 102 " (cutoff:3.500A) Processing helix chain 'S' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS S 120 " --> pdb=" O GLY S 116 " (cutoff:3.500A) Processing helix chain 'S' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE S 129 " --> pdb=" O PRO S 125 " (cutoff:3.500A) Processing helix chain 'S' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE S 153 " --> pdb=" O SER S 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG S 154 " --> pdb=" O ILE S 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 149 through 154' Processing helix chain 'S' and resid 160 through 176 Processing helix chain 'S' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU S 190 " --> pdb=" O THR S 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL S 191 " --> pdb=" O GLU S 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA S 194 " --> pdb=" O LEU S 190 " (cutoff:3.500A) Processing helix chain 'S' and resid 195 through 206 Processing helix chain 'S' and resid 210 through 219 Processing helix chain 'T' and resid 16 through 29 Processing helix chain 'T' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE T 37 " --> pdb=" O SER T 33 " (cutoff:3.500A) Proline residue: T 38 - end of helix removed outlier: 3.679A pdb=" N GLU T 45 " --> pdb=" O SER T 41 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR T 58 " --> pdb=" O THR T 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL T 59 " --> pdb=" O MET T 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA T 60 " --> pdb=" O LEU T 56 " (cutoff:3.500A) Proline residue: T 61 - end of helix Processing helix chain 'T' and resid 62 through 85 Proline residue: T 85 - end of helix Processing helix chain 'T' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA T 105 " --> pdb=" O GLY T 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY T 106 " --> pdb=" O SER T 102 " (cutoff:3.500A) Processing helix chain 'T' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS T 120 " --> pdb=" O GLY T 116 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE T 129 " --> pdb=" O PRO T 125 " (cutoff:3.500A) Processing helix chain 'T' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE T 153 " --> pdb=" O SER T 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG T 154 " --> pdb=" O ILE T 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 149 through 154' Processing helix chain 'T' and resid 160 through 176 Processing helix chain 'T' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU T 190 " --> pdb=" O THR T 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL T 191 " --> pdb=" O GLU T 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA T 194 " --> pdb=" O LEU T 190 " (cutoff:3.500A) Processing helix chain 'T' and resid 195 through 206 Processing helix chain 'T' and resid 210 through 219 Processing helix chain 'U' and resid 16 through 29 Processing helix chain 'U' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE U 37 " --> pdb=" O SER U 33 " (cutoff:3.500A) Proline residue: U 38 - end of helix removed outlier: 3.679A pdb=" N GLU U 45 " --> pdb=" O SER U 41 " (cutoff:3.500A) Processing helix chain 'U' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR U 58 " --> pdb=" O THR U 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL U 59 " --> pdb=" O MET U 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA U 60 " --> pdb=" O LEU U 56 " (cutoff:3.500A) Proline residue: U 61 - end of helix Processing helix chain 'U' and resid 62 through 85 Proline residue: U 85 - end of helix Processing helix chain 'U' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA U 105 " --> pdb=" O GLY U 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) Processing helix chain 'U' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS U 120 " --> pdb=" O GLY U 116 " (cutoff:3.500A) Processing helix chain 'U' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE U 129 " --> pdb=" O PRO U 125 " (cutoff:3.500A) Processing helix chain 'U' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE U 153 " --> pdb=" O SER U 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG U 154 " --> pdb=" O ILE U 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 149 through 154' Processing helix chain 'U' and resid 160 through 176 Processing helix chain 'U' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU U 190 " --> pdb=" O THR U 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL U 191 " --> pdb=" O GLU U 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA U 194 " --> pdb=" O LEU U 190 " (cutoff:3.500A) Processing helix chain 'U' and resid 195 through 206 Processing helix chain 'U' and resid 210 through 219 Processing helix chain 'V' and resid 16 through 29 Processing helix chain 'V' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE V 37 " --> pdb=" O SER V 33 " (cutoff:3.500A) Proline residue: V 38 - end of helix removed outlier: 3.679A pdb=" N GLU V 45 " --> pdb=" O SER V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR V 58 " --> pdb=" O THR V 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL V 59 " --> pdb=" O MET V 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA V 60 " --> pdb=" O LEU V 56 " (cutoff:3.500A) Proline residue: V 61 - end of helix Processing helix chain 'V' and resid 62 through 85 Proline residue: V 85 - end of helix Processing helix chain 'V' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA V 105 " --> pdb=" O GLY V 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY V 106 " --> pdb=" O SER V 102 " (cutoff:3.500A) Processing helix chain 'V' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS V 120 " --> pdb=" O GLY V 116 " (cutoff:3.500A) Processing helix chain 'V' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE V 129 " --> pdb=" O PRO V 125 " (cutoff:3.500A) Processing helix chain 'V' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE V 153 " --> pdb=" O SER V 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG V 154 " --> pdb=" O ILE V 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 149 through 154' Processing helix chain 'V' and resid 160 through 176 Processing helix chain 'V' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU V 190 " --> pdb=" O THR V 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL V 191 " --> pdb=" O GLU V 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA V 194 " --> pdb=" O LEU V 190 " (cutoff:3.500A) Processing helix chain 'V' and resid 195 through 206 Processing helix chain 'V' and resid 210 through 219 Processing helix chain 'W' and resid 16 through 29 Processing helix chain 'W' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE W 37 " --> pdb=" O SER W 33 " (cutoff:3.500A) Proline residue: W 38 - end of helix removed outlier: 3.680A pdb=" N GLU W 45 " --> pdb=" O SER W 41 " (cutoff:3.500A) Processing helix chain 'W' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR W 58 " --> pdb=" O THR W 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL W 59 " --> pdb=" O MET W 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA W 60 " --> pdb=" O LEU W 56 " (cutoff:3.500A) Proline residue: W 61 - end of helix Processing helix chain 'W' and resid 62 through 85 Proline residue: W 85 - end of helix Processing helix chain 'W' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA W 105 " --> pdb=" O GLY W 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY W 106 " --> pdb=" O SER W 102 " (cutoff:3.500A) Processing helix chain 'W' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS W 120 " --> pdb=" O GLY W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE W 129 " --> pdb=" O PRO W 125 " (cutoff:3.500A) Processing helix chain 'W' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE W 153 " --> pdb=" O SER W 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG W 154 " --> pdb=" O ILE W 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 149 through 154' Processing helix chain 'W' and resid 160 through 176 Processing helix chain 'W' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU W 190 " --> pdb=" O THR W 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL W 191 " --> pdb=" O GLU W 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA W 194 " --> pdb=" O LEU W 190 " (cutoff:3.500A) Processing helix chain 'W' and resid 195 through 206 Processing helix chain 'W' and resid 210 through 219 Processing helix chain 'X' and resid 16 through 29 Processing helix chain 'X' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE X 37 " --> pdb=" O SER X 33 " (cutoff:3.500A) Proline residue: X 38 - end of helix removed outlier: 3.679A pdb=" N GLU X 45 " --> pdb=" O SER X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR X 58 " --> pdb=" O THR X 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL X 59 " --> pdb=" O MET X 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA X 60 " --> pdb=" O LEU X 56 " (cutoff:3.500A) Proline residue: X 61 - end of helix Processing helix chain 'X' and resid 62 through 85 Proline residue: X 85 - end of helix Processing helix chain 'X' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA X 105 " --> pdb=" O GLY X 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY X 106 " --> pdb=" O SER X 102 " (cutoff:3.500A) Processing helix chain 'X' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS X 120 " --> pdb=" O GLY X 116 " (cutoff:3.500A) Processing helix chain 'X' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE X 129 " --> pdb=" O PRO X 125 " (cutoff:3.500A) Processing helix chain 'X' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE X 153 " --> pdb=" O SER X 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG X 154 " --> pdb=" O ILE X 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 149 through 154' Processing helix chain 'X' and resid 160 through 176 Processing helix chain 'X' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU X 190 " --> pdb=" O THR X 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL X 191 " --> pdb=" O GLU X 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA X 194 " --> pdb=" O LEU X 190 " (cutoff:3.500A) Processing helix chain 'X' and resid 195 through 206 Processing helix chain 'X' and resid 210 through 219 Processing helix chain 'Y' and resid 16 through 29 Processing helix chain 'Y' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE Y 37 " --> pdb=" O SER Y 33 " (cutoff:3.500A) Proline residue: Y 38 - end of helix removed outlier: 3.679A pdb=" N GLU Y 45 " --> pdb=" O SER Y 41 " (cutoff:3.500A) Processing helix chain 'Y' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR Y 58 " --> pdb=" O THR Y 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL Y 59 " --> pdb=" O MET Y 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA Y 60 " --> pdb=" O LEU Y 56 " (cutoff:3.500A) Proline residue: Y 61 - end of helix Processing helix chain 'Y' and resid 62 through 85 Proline residue: Y 85 - end of helix Processing helix chain 'Y' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA Y 105 " --> pdb=" O GLY Y 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY Y 106 " --> pdb=" O SER Y 102 " (cutoff:3.500A) Processing helix chain 'Y' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS Y 120 " --> pdb=" O GLY Y 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE Y 129 " --> pdb=" O PRO Y 125 " (cutoff:3.500A) Processing helix chain 'Y' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE Y 153 " --> pdb=" O SER Y 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG Y 154 " --> pdb=" O ILE Y 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 149 through 154' Processing helix chain 'Y' and resid 160 through 176 Processing helix chain 'Y' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU Y 190 " --> pdb=" O THR Y 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL Y 191 " --> pdb=" O GLU Y 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA Y 194 " --> pdb=" O LEU Y 190 " (cutoff:3.500A) Processing helix chain 'Y' and resid 195 through 206 Processing helix chain 'Y' and resid 210 through 219 Processing helix chain 'Z' and resid 16 through 29 Processing helix chain 'Z' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE Z 37 " --> pdb=" O SER Z 33 " (cutoff:3.500A) Proline residue: Z 38 - end of helix removed outlier: 3.679A pdb=" N GLU Z 45 " --> pdb=" O SER Z 41 " (cutoff:3.500A) Processing helix chain 'Z' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR Z 58 " --> pdb=" O THR Z 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL Z 59 " --> pdb=" O MET Z 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA Z 60 " --> pdb=" O LEU Z 56 " (cutoff:3.500A) Proline residue: Z 61 - end of helix Processing helix chain 'Z' and resid 62 through 85 Proline residue: Z 85 - end of helix Processing helix chain 'Z' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA Z 105 " --> pdb=" O GLY Z 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY Z 106 " --> pdb=" O SER Z 102 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS Z 120 " --> pdb=" O GLY Z 116 " (cutoff:3.500A) Processing helix chain 'Z' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE Z 129 " --> pdb=" O PRO Z 125 " (cutoff:3.500A) Processing helix chain 'Z' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE Z 153 " --> pdb=" O SER Z 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG Z 154 " --> pdb=" O ILE Z 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 149 through 154' Processing helix chain 'Z' and resid 160 through 176 Processing helix chain 'Z' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL Z 191 " --> pdb=" O GLU Z 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA Z 194 " --> pdb=" O LEU Z 190 " (cutoff:3.500A) Processing helix chain 'Z' and resid 195 through 206 Processing helix chain 'Z' and resid 210 through 219 Processing helix chain '0' and resid 16 through 29 Processing helix chain '0' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 0 37 " --> pdb=" O SER 0 33 " (cutoff:3.500A) Proline residue: 0 38 - end of helix removed outlier: 3.679A pdb=" N GLU 0 45 " --> pdb=" O SER 0 41 " (cutoff:3.500A) Processing helix chain '0' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 0 58 " --> pdb=" O THR 0 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 0 59 " --> pdb=" O MET 0 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 0 60 " --> pdb=" O LEU 0 56 " (cutoff:3.500A) Proline residue: 0 61 - end of helix Processing helix chain '0' and resid 62 through 85 Proline residue: 0 85 - end of helix Processing helix chain '0' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 0 105 " --> pdb=" O GLY 0 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY 0 106 " --> pdb=" O SER 0 102 " (cutoff:3.500A) Processing helix chain '0' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 0 120 " --> pdb=" O GLY 0 116 " (cutoff:3.500A) Processing helix chain '0' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 0 129 " --> pdb=" O PRO 0 125 " (cutoff:3.500A) Processing helix chain '0' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 0 153 " --> pdb=" O SER 0 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 0 154 " --> pdb=" O ILE 0 150 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 149 through 154' Processing helix chain '0' and resid 160 through 176 Processing helix chain '0' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU 0 190 " --> pdb=" O THR 0 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL 0 191 " --> pdb=" O GLU 0 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA 0 194 " --> pdb=" O LEU 0 190 " (cutoff:3.500A) Processing helix chain '0' and resid 195 through 206 Processing helix chain '0' and resid 210 through 219 Processing helix chain '1' and resid 16 through 29 Processing helix chain '1' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 1 37 " --> pdb=" O SER 1 33 " (cutoff:3.500A) Proline residue: 1 38 - end of helix removed outlier: 3.680A pdb=" N GLU 1 45 " --> pdb=" O SER 1 41 " (cutoff:3.500A) Processing helix chain '1' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 1 58 " --> pdb=" O THR 1 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 1 59 " --> pdb=" O MET 1 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 1 60 " --> pdb=" O LEU 1 56 " (cutoff:3.500A) Proline residue: 1 61 - end of helix Processing helix chain '1' and resid 62 through 85 Proline residue: 1 85 - end of helix Processing helix chain '1' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA 1 105 " --> pdb=" O GLY 1 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 1 106 " --> pdb=" O SER 1 102 " (cutoff:3.500A) Processing helix chain '1' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 1 120 " --> pdb=" O GLY 1 116 " (cutoff:3.500A) Processing helix chain '1' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 1 129 " --> pdb=" O PRO 1 125 " (cutoff:3.500A) Processing helix chain '1' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 1 153 " --> pdb=" O SER 1 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG 1 154 " --> pdb=" O ILE 1 150 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 149 through 154' Processing helix chain '1' and resid 160 through 176 Processing helix chain '1' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU 1 190 " --> pdb=" O THR 1 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 1 191 " --> pdb=" O GLU 1 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA 1 194 " --> pdb=" O LEU 1 190 " (cutoff:3.500A) Processing helix chain '1' and resid 195 through 206 Processing helix chain '1' and resid 210 through 219 Processing helix chain '2' and resid 16 through 29 Processing helix chain '2' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 2 37 " --> pdb=" O SER 2 33 " (cutoff:3.500A) Proline residue: 2 38 - end of helix removed outlier: 3.679A pdb=" N GLU 2 45 " --> pdb=" O SER 2 41 " (cutoff:3.500A) Processing helix chain '2' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR 2 58 " --> pdb=" O THR 2 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 2 59 " --> pdb=" O MET 2 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 2 60 " --> pdb=" O LEU 2 56 " (cutoff:3.500A) Proline residue: 2 61 - end of helix Processing helix chain '2' and resid 62 through 85 Proline residue: 2 85 - end of helix Processing helix chain '2' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA 2 105 " --> pdb=" O GLY 2 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 2 106 " --> pdb=" O SER 2 102 " (cutoff:3.500A) Processing helix chain '2' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS 2 120 " --> pdb=" O GLY 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 2 129 " --> pdb=" O PRO 2 125 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 2 153 " --> pdb=" O SER 2 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG 2 154 " --> pdb=" O ILE 2 150 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 149 through 154' Processing helix chain '2' and resid 160 through 176 Processing helix chain '2' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU 2 190 " --> pdb=" O THR 2 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 2 191 " --> pdb=" O GLU 2 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 2 194 " --> pdb=" O LEU 2 190 " (cutoff:3.500A) Processing helix chain '2' and resid 195 through 206 Processing helix chain '2' and resid 210 through 219 Processing helix chain '3' and resid 16 through 29 Processing helix chain '3' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 3 37 " --> pdb=" O SER 3 33 " (cutoff:3.500A) Proline residue: 3 38 - end of helix removed outlier: 3.679A pdb=" N GLU 3 45 " --> pdb=" O SER 3 41 " (cutoff:3.500A) Processing helix chain '3' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 3 58 " --> pdb=" O THR 3 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 3 59 " --> pdb=" O MET 3 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 3 60 " --> pdb=" O LEU 3 56 " (cutoff:3.500A) Proline residue: 3 61 - end of helix Processing helix chain '3' and resid 62 through 85 Proline residue: 3 85 - end of helix Processing helix chain '3' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 3 105 " --> pdb=" O GLY 3 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY 3 106 " --> pdb=" O SER 3 102 " (cutoff:3.500A) Processing helix chain '3' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 3 120 " --> pdb=" O GLY 3 116 " (cutoff:3.500A) Processing helix chain '3' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 3 129 " --> pdb=" O PRO 3 125 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 3 153 " --> pdb=" O SER 3 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 3 154 " --> pdb=" O ILE 3 150 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 149 through 154' Processing helix chain '3' and resid 160 through 176 Processing helix chain '3' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU 3 190 " --> pdb=" O THR 3 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 3 191 " --> pdb=" O GLU 3 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 3 194 " --> pdb=" O LEU 3 190 " (cutoff:3.500A) Processing helix chain '3' and resid 195 through 206 Processing helix chain '3' and resid 210 through 219 Processing helix chain '4' and resid 16 through 29 Processing helix chain '4' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 4 37 " --> pdb=" O SER 4 33 " (cutoff:3.500A) Proline residue: 4 38 - end of helix removed outlier: 3.679A pdb=" N GLU 4 45 " --> pdb=" O SER 4 41 " (cutoff:3.500A) Processing helix chain '4' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 4 58 " --> pdb=" O THR 4 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 4 59 " --> pdb=" O MET 4 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 4 60 " --> pdb=" O LEU 4 56 " (cutoff:3.500A) Proline residue: 4 61 - end of helix Processing helix chain '4' and resid 62 through 85 Proline residue: 4 85 - end of helix Processing helix chain '4' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 4 105 " --> pdb=" O GLY 4 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 4 106 " --> pdb=" O SER 4 102 " (cutoff:3.500A) Processing helix chain '4' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 4 120 " --> pdb=" O GLY 4 116 " (cutoff:3.500A) Processing helix chain '4' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 4 129 " --> pdb=" O PRO 4 125 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 4 153 " --> pdb=" O SER 4 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 4 154 " --> pdb=" O ILE 4 150 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 149 through 154' Processing helix chain '4' and resid 160 through 176 Processing helix chain '4' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU 4 190 " --> pdb=" O THR 4 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 4 191 " --> pdb=" O GLU 4 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 4 194 " --> pdb=" O LEU 4 190 " (cutoff:3.500A) Processing helix chain '4' and resid 195 through 206 Processing helix chain '4' and resid 210 through 219 Processing helix chain '5' and resid 16 through 29 Processing helix chain '5' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 5 37 " --> pdb=" O SER 5 33 " (cutoff:3.500A) Proline residue: 5 38 - end of helix removed outlier: 3.679A pdb=" N GLU 5 45 " --> pdb=" O SER 5 41 " (cutoff:3.500A) Processing helix chain '5' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 5 58 " --> pdb=" O THR 5 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 5 59 " --> pdb=" O MET 5 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 5 60 " --> pdb=" O LEU 5 56 " (cutoff:3.500A) Proline residue: 5 61 - end of helix Processing helix chain '5' and resid 62 through 85 Proline residue: 5 85 - end of helix Processing helix chain '5' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 5 105 " --> pdb=" O GLY 5 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY 5 106 " --> pdb=" O SER 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 5 120 " --> pdb=" O GLY 5 116 " (cutoff:3.500A) Processing helix chain '5' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 5 129 " --> pdb=" O PRO 5 125 " (cutoff:3.500A) Processing helix chain '5' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 5 153 " --> pdb=" O SER 5 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 5 154 " --> pdb=" O ILE 5 150 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 149 through 154' Processing helix chain '5' and resid 160 through 176 Processing helix chain '5' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU 5 190 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL 5 191 " --> pdb=" O GLU 5 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA 5 194 " --> pdb=" O LEU 5 190 " (cutoff:3.500A) Processing helix chain '5' and resid 195 through 206 Processing helix chain '5' and resid 210 through 219 Processing helix chain '6' and resid 16 through 29 Processing helix chain '6' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 6 37 " --> pdb=" O SER 6 33 " (cutoff:3.500A) Proline residue: 6 38 - end of helix removed outlier: 3.680A pdb=" N GLU 6 45 " --> pdb=" O SER 6 41 " (cutoff:3.500A) Processing helix chain '6' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 6 58 " --> pdb=" O THR 6 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 6 59 " --> pdb=" O MET 6 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 6 60 " --> pdb=" O LEU 6 56 " (cutoff:3.500A) Proline residue: 6 61 - end of helix Processing helix chain '6' and resid 62 through 85 Proline residue: 6 85 - end of helix Processing helix chain '6' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA 6 105 " --> pdb=" O GLY 6 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 6 106 " --> pdb=" O SER 6 102 " (cutoff:3.500A) Processing helix chain '6' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 6 120 " --> pdb=" O GLY 6 116 " (cutoff:3.500A) Processing helix chain '6' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 6 129 " --> pdb=" O PRO 6 125 " (cutoff:3.500A) Processing helix chain '6' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 6 153 " --> pdb=" O SER 6 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 6 154 " --> pdb=" O ILE 6 150 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 149 through 154' Processing helix chain '6' and resid 160 through 176 Processing helix chain '6' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU 6 190 " --> pdb=" O THR 6 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 6 191 " --> pdb=" O GLU 6 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA 6 194 " --> pdb=" O LEU 6 190 " (cutoff:3.500A) Processing helix chain '6' and resid 195 through 206 Processing helix chain '6' and resid 210 through 219 Processing helix chain '7' and resid 16 through 29 Processing helix chain '7' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 7 37 " --> pdb=" O SER 7 33 " (cutoff:3.500A) Proline residue: 7 38 - end of helix removed outlier: 3.679A pdb=" N GLU 7 45 " --> pdb=" O SER 7 41 " (cutoff:3.500A) Processing helix chain '7' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR 7 58 " --> pdb=" O THR 7 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 7 59 " --> pdb=" O MET 7 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 7 60 " --> pdb=" O LEU 7 56 " (cutoff:3.500A) Proline residue: 7 61 - end of helix Processing helix chain '7' and resid 62 through 85 Proline residue: 7 85 - end of helix Processing helix chain '7' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA 7 105 " --> pdb=" O GLY 7 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 7 106 " --> pdb=" O SER 7 102 " (cutoff:3.500A) Processing helix chain '7' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS 7 120 " --> pdb=" O GLY 7 116 " (cutoff:3.500A) Processing helix chain '7' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 7 129 " --> pdb=" O PRO 7 125 " (cutoff:3.500A) Processing helix chain '7' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 7 153 " --> pdb=" O SER 7 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 7 154 " --> pdb=" O ILE 7 150 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 149 through 154' Processing helix chain '7' and resid 160 through 176 Processing helix chain '7' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU 7 190 " --> pdb=" O THR 7 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 7 191 " --> pdb=" O GLU 7 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 7 194 " --> pdb=" O LEU 7 190 " (cutoff:3.500A) Processing helix chain '7' and resid 195 through 206 Processing helix chain '7' and resid 210 through 219 Processing helix chain '8' and resid 16 through 29 Processing helix chain '8' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 8 37 " --> pdb=" O SER 8 33 " (cutoff:3.500A) Proline residue: 8 38 - end of helix removed outlier: 3.679A pdb=" N GLU 8 45 " --> pdb=" O SER 8 41 " (cutoff:3.500A) Processing helix chain '8' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 8 58 " --> pdb=" O THR 8 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 8 59 " --> pdb=" O MET 8 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 8 60 " --> pdb=" O LEU 8 56 " (cutoff:3.500A) Proline residue: 8 61 - end of helix Processing helix chain '8' and resid 62 through 85 Proline residue: 8 85 - end of helix Processing helix chain '8' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 8 105 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY 8 106 " --> pdb=" O SER 8 102 " (cutoff:3.500A) Processing helix chain '8' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 8 120 " --> pdb=" O GLY 8 116 " (cutoff:3.500A) Processing helix chain '8' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 8 129 " --> pdb=" O PRO 8 125 " (cutoff:3.500A) Processing helix chain '8' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 8 153 " --> pdb=" O SER 8 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 8 154 " --> pdb=" O ILE 8 150 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 149 through 154' Processing helix chain '8' and resid 160 through 176 Processing helix chain '8' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU 8 190 " --> pdb=" O THR 8 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 8 191 " --> pdb=" O GLU 8 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 8 194 " --> pdb=" O LEU 8 190 " (cutoff:3.500A) Processing helix chain '8' and resid 195 through 206 Processing helix chain '8' and resid 210 through 219 Processing helix chain '9' and resid 16 through 29 Processing helix chain '9' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE 9 37 " --> pdb=" O SER 9 33 " (cutoff:3.500A) Proline residue: 9 38 - end of helix removed outlier: 3.679A pdb=" N GLU 9 45 " --> pdb=" O SER 9 41 " (cutoff:3.500A) Processing helix chain '9' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR 9 58 " --> pdb=" O THR 9 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL 9 59 " --> pdb=" O MET 9 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA 9 60 " --> pdb=" O LEU 9 56 " (cutoff:3.500A) Proline residue: 9 61 - end of helix Processing helix chain '9' and resid 62 through 85 Proline residue: 9 85 - end of helix Processing helix chain '9' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA 9 105 " --> pdb=" O GLY 9 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY 9 106 " --> pdb=" O SER 9 102 " (cutoff:3.500A) Processing helix chain '9' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS 9 120 " --> pdb=" O GLY 9 116 " (cutoff:3.500A) Processing helix chain '9' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE 9 129 " --> pdb=" O PRO 9 125 " (cutoff:3.500A) Processing helix chain '9' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE 9 153 " --> pdb=" O SER 9 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG 9 154 " --> pdb=" O ILE 9 150 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 149 through 154' Processing helix chain '9' and resid 160 through 176 Processing helix chain '9' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU 9 190 " --> pdb=" O THR 9 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL 9 191 " --> pdb=" O GLU 9 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 9 194 " --> pdb=" O LEU 9 190 " (cutoff:3.500A) Processing helix chain '9' and resid 195 through 206 Processing helix chain '9' and resid 210 through 219 Processing helix chain 'a' and resid 16 through 29 Processing helix chain 'a' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE a 37 " --> pdb=" O SER a 33 " (cutoff:3.500A) Proline residue: a 38 - end of helix removed outlier: 3.679A pdb=" N GLU a 45 " --> pdb=" O SER a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR a 58 " --> pdb=" O THR a 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL a 59 " --> pdb=" O MET a 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) Proline residue: a 61 - end of helix Processing helix chain 'a' and resid 62 through 85 Proline residue: a 85 - end of helix Processing helix chain 'a' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA a 105 " --> pdb=" O GLY a 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY a 106 " --> pdb=" O SER a 102 " (cutoff:3.500A) Processing helix chain 'a' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS a 120 " --> pdb=" O GLY a 116 " (cutoff:3.500A) Processing helix chain 'a' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE a 129 " --> pdb=" O PRO a 125 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE a 153 " --> pdb=" O SER a 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG a 154 " --> pdb=" O ILE a 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 149 through 154' Processing helix chain 'a' and resid 160 through 176 Processing helix chain 'a' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU a 190 " --> pdb=" O THR a 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL a 191 " --> pdb=" O GLU a 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA a 194 " --> pdb=" O LEU a 190 " (cutoff:3.500A) Processing helix chain 'a' and resid 195 through 206 Processing helix chain 'a' and resid 210 through 219 Processing helix chain 'b' and resid 16 through 29 Processing helix chain 'b' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE b 37 " --> pdb=" O SER b 33 " (cutoff:3.500A) Proline residue: b 38 - end of helix removed outlier: 3.680A pdb=" N GLU b 45 " --> pdb=" O SER b 41 " (cutoff:3.500A) Processing helix chain 'b' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR b 58 " --> pdb=" O THR b 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL b 59 " --> pdb=" O MET b 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA b 60 " --> pdb=" O LEU b 56 " (cutoff:3.500A) Proline residue: b 61 - end of helix Processing helix chain 'b' and resid 62 through 85 Proline residue: b 85 - end of helix Processing helix chain 'b' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA b 105 " --> pdb=" O GLY b 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY b 106 " --> pdb=" O SER b 102 " (cutoff:3.500A) Processing helix chain 'b' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS b 120 " --> pdb=" O GLY b 116 " (cutoff:3.500A) Processing helix chain 'b' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE b 129 " --> pdb=" O PRO b 125 " (cutoff:3.500A) Processing helix chain 'b' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE b 153 " --> pdb=" O SER b 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG b 154 " --> pdb=" O ILE b 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 149 through 154' Processing helix chain 'b' and resid 160 through 176 Processing helix chain 'b' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU b 190 " --> pdb=" O THR b 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL b 191 " --> pdb=" O GLU b 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA b 194 " --> pdb=" O LEU b 190 " (cutoff:3.500A) Processing helix chain 'b' and resid 195 through 206 Processing helix chain 'b' and resid 210 through 219 Processing helix chain 'c' and resid 16 through 29 Processing helix chain 'c' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE c 37 " --> pdb=" O SER c 33 " (cutoff:3.500A) Proline residue: c 38 - end of helix removed outlier: 3.679A pdb=" N GLU c 45 " --> pdb=" O SER c 41 " (cutoff:3.500A) Processing helix chain 'c' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR c 58 " --> pdb=" O THR c 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL c 59 " --> pdb=" O MET c 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA c 60 " --> pdb=" O LEU c 56 " (cutoff:3.500A) Proline residue: c 61 - end of helix Processing helix chain 'c' and resid 62 through 85 Proline residue: c 85 - end of helix Processing helix chain 'c' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA c 105 " --> pdb=" O GLY c 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY c 106 " --> pdb=" O SER c 102 " (cutoff:3.500A) Processing helix chain 'c' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS c 120 " --> pdb=" O GLY c 116 " (cutoff:3.500A) Processing helix chain 'c' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE c 129 " --> pdb=" O PRO c 125 " (cutoff:3.500A) Processing helix chain 'c' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE c 153 " --> pdb=" O SER c 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG c 154 " --> pdb=" O ILE c 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 149 through 154' Processing helix chain 'c' and resid 160 through 176 Processing helix chain 'c' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU c 190 " --> pdb=" O THR c 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL c 191 " --> pdb=" O GLU c 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA c 194 " --> pdb=" O LEU c 190 " (cutoff:3.500A) Processing helix chain 'c' and resid 195 through 206 Processing helix chain 'c' and resid 210 through 219 Processing helix chain 'd' and resid 16 through 29 Processing helix chain 'd' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE d 37 " --> pdb=" O SER d 33 " (cutoff:3.500A) Proline residue: d 38 - end of helix removed outlier: 3.679A pdb=" N GLU d 45 " --> pdb=" O SER d 41 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR d 58 " --> pdb=" O THR d 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL d 59 " --> pdb=" O MET d 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA d 60 " --> pdb=" O LEU d 56 " (cutoff:3.500A) Proline residue: d 61 - end of helix Processing helix chain 'd' and resid 62 through 85 Proline residue: d 85 - end of helix Processing helix chain 'd' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA d 105 " --> pdb=" O GLY d 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY d 106 " --> pdb=" O SER d 102 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS d 120 " --> pdb=" O GLY d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE d 129 " --> pdb=" O PRO d 125 " (cutoff:3.500A) Processing helix chain 'd' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE d 153 " --> pdb=" O SER d 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG d 154 " --> pdb=" O ILE d 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 149 through 154' Processing helix chain 'd' and resid 160 through 176 Processing helix chain 'd' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU d 190 " --> pdb=" O THR d 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL d 191 " --> pdb=" O GLU d 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 206 Processing helix chain 'd' and resid 210 through 219 Processing helix chain 'e' and resid 16 through 29 Processing helix chain 'e' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE e 37 " --> pdb=" O SER e 33 " (cutoff:3.500A) Proline residue: e 38 - end of helix removed outlier: 3.679A pdb=" N GLU e 45 " --> pdb=" O SER e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR e 58 " --> pdb=" O THR e 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL e 59 " --> pdb=" O MET e 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA e 60 " --> pdb=" O LEU e 56 " (cutoff:3.500A) Proline residue: e 61 - end of helix Processing helix chain 'e' and resid 62 through 85 Proline residue: e 85 - end of helix Processing helix chain 'e' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA e 105 " --> pdb=" O GLY e 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY e 106 " --> pdb=" O SER e 102 " (cutoff:3.500A) Processing helix chain 'e' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS e 120 " --> pdb=" O GLY e 116 " (cutoff:3.500A) Processing helix chain 'e' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE e 129 " --> pdb=" O PRO e 125 " (cutoff:3.500A) Processing helix chain 'e' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE e 153 " --> pdb=" O SER e 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG e 154 " --> pdb=" O ILE e 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 149 through 154' Processing helix chain 'e' and resid 160 through 176 Processing helix chain 'e' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU e 190 " --> pdb=" O THR e 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL e 191 " --> pdb=" O GLU e 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA e 194 " --> pdb=" O LEU e 190 " (cutoff:3.500A) Processing helix chain 'e' and resid 195 through 206 Processing helix chain 'e' and resid 210 through 219 Processing helix chain 'f' and resid 16 through 29 Processing helix chain 'f' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE f 37 " --> pdb=" O SER f 33 " (cutoff:3.500A) Proline residue: f 38 - end of helix removed outlier: 3.679A pdb=" N GLU f 45 " --> pdb=" O SER f 41 " (cutoff:3.500A) Processing helix chain 'f' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR f 58 " --> pdb=" O THR f 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL f 59 " --> pdb=" O MET f 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA f 60 " --> pdb=" O LEU f 56 " (cutoff:3.500A) Proline residue: f 61 - end of helix Processing helix chain 'f' and resid 62 through 85 Proline residue: f 85 - end of helix Processing helix chain 'f' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA f 105 " --> pdb=" O GLY f 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY f 106 " --> pdb=" O SER f 102 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS f 120 " --> pdb=" O GLY f 116 " (cutoff:3.500A) Processing helix chain 'f' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE f 129 " --> pdb=" O PRO f 125 " (cutoff:3.500A) Processing helix chain 'f' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE f 153 " --> pdb=" O SER f 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG f 154 " --> pdb=" O ILE f 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 149 through 154' Processing helix chain 'f' and resid 160 through 176 Processing helix chain 'f' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL f 191 " --> pdb=" O GLU f 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA f 194 " --> pdb=" O LEU f 190 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 206 Processing helix chain 'f' and resid 210 through 219 Processing helix chain 'g' and resid 16 through 29 Processing helix chain 'g' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE g 37 " --> pdb=" O SER g 33 " (cutoff:3.500A) Proline residue: g 38 - end of helix removed outlier: 3.680A pdb=" N GLU g 45 " --> pdb=" O SER g 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR g 58 " --> pdb=" O THR g 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL g 59 " --> pdb=" O MET g 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA g 60 " --> pdb=" O LEU g 56 " (cutoff:3.500A) Proline residue: g 61 - end of helix Processing helix chain 'g' and resid 62 through 85 Proline residue: g 85 - end of helix Processing helix chain 'g' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA g 105 " --> pdb=" O GLY g 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY g 106 " --> pdb=" O SER g 102 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS g 120 " --> pdb=" O GLY g 116 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE g 129 " --> pdb=" O PRO g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE g 153 " --> pdb=" O SER g 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG g 154 " --> pdb=" O ILE g 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 149 through 154' Processing helix chain 'g' and resid 160 through 176 Processing helix chain 'g' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU g 190 " --> pdb=" O THR g 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL g 191 " --> pdb=" O GLU g 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA g 194 " --> pdb=" O LEU g 190 " (cutoff:3.500A) Processing helix chain 'g' and resid 195 through 206 Processing helix chain 'g' and resid 210 through 219 Processing helix chain 'h' and resid 16 through 29 Processing helix chain 'h' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE h 37 " --> pdb=" O SER h 33 " (cutoff:3.500A) Proline residue: h 38 - end of helix removed outlier: 3.679A pdb=" N GLU h 45 " --> pdb=" O SER h 41 " (cutoff:3.500A) Processing helix chain 'h' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR h 58 " --> pdb=" O THR h 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL h 59 " --> pdb=" O MET h 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA h 60 " --> pdb=" O LEU h 56 " (cutoff:3.500A) Proline residue: h 61 - end of helix Processing helix chain 'h' and resid 62 through 85 Proline residue: h 85 - end of helix Processing helix chain 'h' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA h 105 " --> pdb=" O GLY h 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY h 106 " --> pdb=" O SER h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS h 120 " --> pdb=" O GLY h 116 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE h 129 " --> pdb=" O PRO h 125 " (cutoff:3.500A) Processing helix chain 'h' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE h 153 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG h 154 " --> pdb=" O ILE h 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 149 through 154' Processing helix chain 'h' and resid 160 through 176 Processing helix chain 'h' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU h 190 " --> pdb=" O THR h 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL h 191 " --> pdb=" O GLU h 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA h 194 " --> pdb=" O LEU h 190 " (cutoff:3.500A) Processing helix chain 'h' and resid 195 through 206 Processing helix chain 'h' and resid 210 through 219 Processing helix chain 'i' and resid 16 through 29 Processing helix chain 'i' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE i 37 " --> pdb=" O SER i 33 " (cutoff:3.500A) Proline residue: i 38 - end of helix removed outlier: 3.679A pdb=" N GLU i 45 " --> pdb=" O SER i 41 " (cutoff:3.500A) Processing helix chain 'i' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR i 58 " --> pdb=" O THR i 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL i 59 " --> pdb=" O MET i 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA i 60 " --> pdb=" O LEU i 56 " (cutoff:3.500A) Proline residue: i 61 - end of helix Processing helix chain 'i' and resid 62 through 85 Proline residue: i 85 - end of helix Processing helix chain 'i' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA i 105 " --> pdb=" O GLY i 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY i 106 " --> pdb=" O SER i 102 " (cutoff:3.500A) Processing helix chain 'i' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS i 120 " --> pdb=" O GLY i 116 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE i 129 " --> pdb=" O PRO i 125 " (cutoff:3.500A) Processing helix chain 'i' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE i 153 " --> pdb=" O SER i 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG i 154 " --> pdb=" O ILE i 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 149 through 154' Processing helix chain 'i' and resid 160 through 176 Processing helix chain 'i' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU i 190 " --> pdb=" O THR i 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL i 191 " --> pdb=" O GLU i 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA i 194 " --> pdb=" O LEU i 190 " (cutoff:3.500A) Processing helix chain 'i' and resid 195 through 206 Processing helix chain 'i' and resid 210 through 219 Processing helix chain 'j' and resid 16 through 29 Processing helix chain 'j' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE j 37 " --> pdb=" O SER j 33 " (cutoff:3.500A) Proline residue: j 38 - end of helix removed outlier: 3.679A pdb=" N GLU j 45 " --> pdb=" O SER j 41 " (cutoff:3.500A) Processing helix chain 'j' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR j 58 " --> pdb=" O THR j 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL j 59 " --> pdb=" O MET j 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA j 60 " --> pdb=" O LEU j 56 " (cutoff:3.500A) Proline residue: j 61 - end of helix Processing helix chain 'j' and resid 62 through 85 Proline residue: j 85 - end of helix Processing helix chain 'j' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA j 105 " --> pdb=" O GLY j 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY j 106 " --> pdb=" O SER j 102 " (cutoff:3.500A) Processing helix chain 'j' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS j 120 " --> pdb=" O GLY j 116 " (cutoff:3.500A) Processing helix chain 'j' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE j 129 " --> pdb=" O PRO j 125 " (cutoff:3.500A) Processing helix chain 'j' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE j 153 " --> pdb=" O SER j 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG j 154 " --> pdb=" O ILE j 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 149 through 154' Processing helix chain 'j' and resid 160 through 176 Processing helix chain 'j' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU j 190 " --> pdb=" O THR j 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL j 191 " --> pdb=" O GLU j 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA j 194 " --> pdb=" O LEU j 190 " (cutoff:3.500A) Processing helix chain 'j' and resid 195 through 206 Processing helix chain 'j' and resid 210 through 219 Processing helix chain 'k' and resid 16 through 29 Processing helix chain 'k' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE k 37 " --> pdb=" O SER k 33 " (cutoff:3.500A) Proline residue: k 38 - end of helix removed outlier: 3.679A pdb=" N GLU k 45 " --> pdb=" O SER k 41 " (cutoff:3.500A) Processing helix chain 'k' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR k 58 " --> pdb=" O THR k 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL k 59 " --> pdb=" O MET k 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA k 60 " --> pdb=" O LEU k 56 " (cutoff:3.500A) Proline residue: k 61 - end of helix Processing helix chain 'k' and resid 62 through 85 Proline residue: k 85 - end of helix Processing helix chain 'k' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA k 105 " --> pdb=" O GLY k 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY k 106 " --> pdb=" O SER k 102 " (cutoff:3.500A) Processing helix chain 'k' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS k 120 " --> pdb=" O GLY k 116 " (cutoff:3.500A) Processing helix chain 'k' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE k 129 " --> pdb=" O PRO k 125 " (cutoff:3.500A) Processing helix chain 'k' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE k 153 " --> pdb=" O SER k 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG k 154 " --> pdb=" O ILE k 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 149 through 154' Processing helix chain 'k' and resid 160 through 176 Processing helix chain 'k' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU k 190 " --> pdb=" O THR k 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL k 191 " --> pdb=" O GLU k 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA k 194 " --> pdb=" O LEU k 190 " (cutoff:3.500A) Processing helix chain 'k' and resid 195 through 206 Processing helix chain 'k' and resid 210 through 219 Processing helix chain 'l' and resid 16 through 29 Processing helix chain 'l' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE l 37 " --> pdb=" O SER l 33 " (cutoff:3.500A) Proline residue: l 38 - end of helix removed outlier: 3.680A pdb=" N GLU l 45 " --> pdb=" O SER l 41 " (cutoff:3.500A) Processing helix chain 'l' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR l 58 " --> pdb=" O THR l 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL l 59 " --> pdb=" O MET l 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) Proline residue: l 61 - end of helix Processing helix chain 'l' and resid 62 through 85 Proline residue: l 85 - end of helix Processing helix chain 'l' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA l 105 " --> pdb=" O GLY l 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY l 106 " --> pdb=" O SER l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS l 120 " --> pdb=" O GLY l 116 " (cutoff:3.500A) Processing helix chain 'l' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE l 129 " --> pdb=" O PRO l 125 " (cutoff:3.500A) Processing helix chain 'l' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE l 153 " --> pdb=" O SER l 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG l 154 " --> pdb=" O ILE l 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 149 through 154' Processing helix chain 'l' and resid 160 through 176 Processing helix chain 'l' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU l 190 " --> pdb=" O THR l 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL l 191 " --> pdb=" O GLU l 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA l 194 " --> pdb=" O LEU l 190 " (cutoff:3.500A) Processing helix chain 'l' and resid 195 through 206 Processing helix chain 'l' and resid 210 through 219 Processing helix chain 'm' and resid 16 through 29 Processing helix chain 'm' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE m 37 " --> pdb=" O SER m 33 " (cutoff:3.500A) Proline residue: m 38 - end of helix removed outlier: 3.679A pdb=" N GLU m 45 " --> pdb=" O SER m 41 " (cutoff:3.500A) Processing helix chain 'm' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR m 58 " --> pdb=" O THR m 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL m 59 " --> pdb=" O MET m 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA m 60 " --> pdb=" O LEU m 56 " (cutoff:3.500A) Proline residue: m 61 - end of helix Processing helix chain 'm' and resid 62 through 85 Proline residue: m 85 - end of helix Processing helix chain 'm' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA m 105 " --> pdb=" O GLY m 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY m 106 " --> pdb=" O SER m 102 " (cutoff:3.500A) Processing helix chain 'm' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS m 120 " --> pdb=" O GLY m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE m 129 " --> pdb=" O PRO m 125 " (cutoff:3.500A) Processing helix chain 'm' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE m 153 " --> pdb=" O SER m 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG m 154 " --> pdb=" O ILE m 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 149 through 154' Processing helix chain 'm' and resid 160 through 176 Processing helix chain 'm' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU m 190 " --> pdb=" O THR m 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL m 191 " --> pdb=" O GLU m 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA m 194 " --> pdb=" O LEU m 190 " (cutoff:3.500A) Processing helix chain 'm' and resid 195 through 206 Processing helix chain 'm' and resid 210 through 219 Processing helix chain 'n' and resid 16 through 29 Processing helix chain 'n' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE n 37 " --> pdb=" O SER n 33 " (cutoff:3.500A) Proline residue: n 38 - end of helix removed outlier: 3.679A pdb=" N GLU n 45 " --> pdb=" O SER n 41 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR n 58 " --> pdb=" O THR n 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL n 59 " --> pdb=" O MET n 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA n 60 " --> pdb=" O LEU n 56 " (cutoff:3.500A) Proline residue: n 61 - end of helix Processing helix chain 'n' and resid 62 through 85 Proline residue: n 85 - end of helix Processing helix chain 'n' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA n 105 " --> pdb=" O GLY n 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY n 106 " --> pdb=" O SER n 102 " (cutoff:3.500A) Processing helix chain 'n' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS n 120 " --> pdb=" O GLY n 116 " (cutoff:3.500A) Processing helix chain 'n' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE n 129 " --> pdb=" O PRO n 125 " (cutoff:3.500A) Processing helix chain 'n' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE n 153 " --> pdb=" O SER n 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG n 154 " --> pdb=" O ILE n 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 149 through 154' Processing helix chain 'n' and resid 160 through 176 Processing helix chain 'n' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU n 190 " --> pdb=" O THR n 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL n 191 " --> pdb=" O GLU n 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA n 194 " --> pdb=" O LEU n 190 " (cutoff:3.500A) Processing helix chain 'n' and resid 195 through 206 Processing helix chain 'n' and resid 210 through 219 Processing helix chain 'o' and resid 16 through 29 Processing helix chain 'o' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE o 37 " --> pdb=" O SER o 33 " (cutoff:3.500A) Proline residue: o 38 - end of helix removed outlier: 3.679A pdb=" N GLU o 45 " --> pdb=" O SER o 41 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR o 58 " --> pdb=" O THR o 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL o 59 " --> pdb=" O MET o 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA o 60 " --> pdb=" O LEU o 56 " (cutoff:3.500A) Proline residue: o 61 - end of helix Processing helix chain 'o' and resid 62 through 85 Proline residue: o 85 - end of helix Processing helix chain 'o' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA o 105 " --> pdb=" O GLY o 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY o 106 " --> pdb=" O SER o 102 " (cutoff:3.500A) Processing helix chain 'o' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS o 120 " --> pdb=" O GLY o 116 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE o 129 " --> pdb=" O PRO o 125 " (cutoff:3.500A) Processing helix chain 'o' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE o 153 " --> pdb=" O SER o 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG o 154 " --> pdb=" O ILE o 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 149 through 154' Processing helix chain 'o' and resid 160 through 176 Processing helix chain 'o' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU o 190 " --> pdb=" O THR o 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL o 191 " --> pdb=" O GLU o 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA o 194 " --> pdb=" O LEU o 190 " (cutoff:3.500A) Processing helix chain 'o' and resid 195 through 206 Processing helix chain 'o' and resid 210 through 219 Processing helix chain 'p' and resid 16 through 29 Processing helix chain 'p' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE p 37 " --> pdb=" O SER p 33 " (cutoff:3.500A) Proline residue: p 38 - end of helix removed outlier: 3.679A pdb=" N GLU p 45 " --> pdb=" O SER p 41 " (cutoff:3.500A) Processing helix chain 'p' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR p 58 " --> pdb=" O THR p 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL p 59 " --> pdb=" O MET p 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA p 60 " --> pdb=" O LEU p 56 " (cutoff:3.500A) Proline residue: p 61 - end of helix Processing helix chain 'p' and resid 62 through 85 Proline residue: p 85 - end of helix Processing helix chain 'p' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA p 105 " --> pdb=" O GLY p 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY p 106 " --> pdb=" O SER p 102 " (cutoff:3.500A) Processing helix chain 'p' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS p 120 " --> pdb=" O GLY p 116 " (cutoff:3.500A) Processing helix chain 'p' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE p 129 " --> pdb=" O PRO p 125 " (cutoff:3.500A) Processing helix chain 'p' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE p 153 " --> pdb=" O SER p 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG p 154 " --> pdb=" O ILE p 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 149 through 154' Processing helix chain 'p' and resid 160 through 176 Processing helix chain 'p' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU p 190 " --> pdb=" O THR p 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL p 191 " --> pdb=" O GLU p 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA p 194 " --> pdb=" O LEU p 190 " (cutoff:3.500A) Processing helix chain 'p' and resid 195 through 206 Processing helix chain 'p' and resid 210 through 219 Processing helix chain 'q' and resid 16 through 29 Processing helix chain 'q' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE q 37 " --> pdb=" O SER q 33 " (cutoff:3.500A) Proline residue: q 38 - end of helix removed outlier: 3.680A pdb=" N GLU q 45 " --> pdb=" O SER q 41 " (cutoff:3.500A) Processing helix chain 'q' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR q 58 " --> pdb=" O THR q 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL q 59 " --> pdb=" O MET q 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA q 60 " --> pdb=" O LEU q 56 " (cutoff:3.500A) Proline residue: q 61 - end of helix Processing helix chain 'q' and resid 62 through 85 Proline residue: q 85 - end of helix Processing helix chain 'q' and resid 100 through 106 removed outlier: 3.546A pdb=" N ALA q 105 " --> pdb=" O GLY q 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY q 106 " --> pdb=" O SER q 102 " (cutoff:3.500A) Processing helix chain 'q' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS q 120 " --> pdb=" O GLY q 116 " (cutoff:3.500A) Processing helix chain 'q' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE q 129 " --> pdb=" O PRO q 125 " (cutoff:3.500A) Processing helix chain 'q' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE q 153 " --> pdb=" O SER q 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG q 154 " --> pdb=" O ILE q 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 149 through 154' Processing helix chain 'q' and resid 160 through 176 Processing helix chain 'q' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU q 190 " --> pdb=" O THR q 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL q 191 " --> pdb=" O GLU q 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA q 194 " --> pdb=" O LEU q 190 " (cutoff:3.500A) Processing helix chain 'q' and resid 195 through 206 Processing helix chain 'q' and resid 210 through 219 Processing helix chain 'r' and resid 16 through 29 Processing helix chain 'r' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE r 37 " --> pdb=" O SER r 33 " (cutoff:3.500A) Proline residue: r 38 - end of helix removed outlier: 3.679A pdb=" N GLU r 45 " --> pdb=" O SER r 41 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR r 58 " --> pdb=" O THR r 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL r 59 " --> pdb=" O MET r 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA r 60 " --> pdb=" O LEU r 56 " (cutoff:3.500A) Proline residue: r 61 - end of helix Processing helix chain 'r' and resid 62 through 85 Proline residue: r 85 - end of helix Processing helix chain 'r' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA r 105 " --> pdb=" O GLY r 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY r 106 " --> pdb=" O SER r 102 " (cutoff:3.500A) Processing helix chain 'r' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS r 120 " --> pdb=" O GLY r 116 " (cutoff:3.500A) Processing helix chain 'r' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE r 129 " --> pdb=" O PRO r 125 " (cutoff:3.500A) Processing helix chain 'r' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE r 153 " --> pdb=" O SER r 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG r 154 " --> pdb=" O ILE r 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 149 through 154' Processing helix chain 'r' and resid 160 through 176 Processing helix chain 'r' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU r 190 " --> pdb=" O THR r 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL r 191 " --> pdb=" O GLU r 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA r 194 " --> pdb=" O LEU r 190 " (cutoff:3.500A) Processing helix chain 'r' and resid 195 through 206 Processing helix chain 'r' and resid 210 through 219 Processing helix chain 's' and resid 16 through 29 Processing helix chain 's' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE s 37 " --> pdb=" O SER s 33 " (cutoff:3.500A) Proline residue: s 38 - end of helix removed outlier: 3.679A pdb=" N GLU s 45 " --> pdb=" O SER s 41 " (cutoff:3.500A) Processing helix chain 's' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR s 58 " --> pdb=" O THR s 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL s 59 " --> pdb=" O MET s 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA s 60 " --> pdb=" O LEU s 56 " (cutoff:3.500A) Proline residue: s 61 - end of helix Processing helix chain 's' and resid 62 through 85 Proline residue: s 85 - end of helix Processing helix chain 's' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA s 105 " --> pdb=" O GLY s 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY s 106 " --> pdb=" O SER s 102 " (cutoff:3.500A) Processing helix chain 's' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS s 120 " --> pdb=" O GLY s 116 " (cutoff:3.500A) Processing helix chain 's' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE s 129 " --> pdb=" O PRO s 125 " (cutoff:3.500A) Processing helix chain 's' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE s 153 " --> pdb=" O SER s 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG s 154 " --> pdb=" O ILE s 150 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 149 through 154' Processing helix chain 's' and resid 160 through 176 Processing helix chain 's' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU s 190 " --> pdb=" O THR s 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL s 191 " --> pdb=" O GLU s 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA s 194 " --> pdb=" O LEU s 190 " (cutoff:3.500A) Processing helix chain 's' and resid 195 through 206 Processing helix chain 's' and resid 210 through 219 Processing helix chain 't' and resid 16 through 29 Processing helix chain 't' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE t 37 " --> pdb=" O SER t 33 " (cutoff:3.500A) Proline residue: t 38 - end of helix removed outlier: 3.679A pdb=" N GLU t 45 " --> pdb=" O SER t 41 " (cutoff:3.500A) Processing helix chain 't' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR t 58 " --> pdb=" O THR t 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL t 59 " --> pdb=" O MET t 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA t 60 " --> pdb=" O LEU t 56 " (cutoff:3.500A) Proline residue: t 61 - end of helix Processing helix chain 't' and resid 62 through 85 Proline residue: t 85 - end of helix Processing helix chain 't' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA t 105 " --> pdb=" O GLY t 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY t 106 " --> pdb=" O SER t 102 " (cutoff:3.500A) Processing helix chain 't' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS t 120 " --> pdb=" O GLY t 116 " (cutoff:3.500A) Processing helix chain 't' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE t 129 " --> pdb=" O PRO t 125 " (cutoff:3.500A) Processing helix chain 't' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE t 153 " --> pdb=" O SER t 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG t 154 " --> pdb=" O ILE t 150 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 149 through 154' Processing helix chain 't' and resid 160 through 176 Processing helix chain 't' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU t 190 " --> pdb=" O THR t 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL t 191 " --> pdb=" O GLU t 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA t 194 " --> pdb=" O LEU t 190 " (cutoff:3.500A) Processing helix chain 't' and resid 195 through 206 Processing helix chain 't' and resid 210 through 219 Processing helix chain 'u' and resid 16 through 29 Processing helix chain 'u' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE u 37 " --> pdb=" O SER u 33 " (cutoff:3.500A) Proline residue: u 38 - end of helix removed outlier: 3.679A pdb=" N GLU u 45 " --> pdb=" O SER u 41 " (cutoff:3.500A) Processing helix chain 'u' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR u 58 " --> pdb=" O THR u 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL u 59 " --> pdb=" O MET u 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA u 60 " --> pdb=" O LEU u 56 " (cutoff:3.500A) Proline residue: u 61 - end of helix Processing helix chain 'u' and resid 62 through 85 Proline residue: u 85 - end of helix Processing helix chain 'u' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA u 105 " --> pdb=" O GLY u 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY u 106 " --> pdb=" O SER u 102 " (cutoff:3.500A) Processing helix chain 'u' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS u 120 " --> pdb=" O GLY u 116 " (cutoff:3.500A) Processing helix chain 'u' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE u 129 " --> pdb=" O PRO u 125 " (cutoff:3.500A) Processing helix chain 'u' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE u 153 " --> pdb=" O SER u 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG u 154 " --> pdb=" O ILE u 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 149 through 154' Processing helix chain 'u' and resid 160 through 176 Processing helix chain 'u' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU u 190 " --> pdb=" O THR u 186 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N VAL u 191 " --> pdb=" O GLU u 187 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA u 194 " --> pdb=" O LEU u 190 " (cutoff:3.500A) Processing helix chain 'u' and resid 195 through 206 Processing helix chain 'u' and resid 210 through 219 Processing helix chain 'v' and resid 16 through 29 Processing helix chain 'v' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE v 37 " --> pdb=" O SER v 33 " (cutoff:3.500A) Proline residue: v 38 - end of helix removed outlier: 3.680A pdb=" N GLU v 45 " --> pdb=" O SER v 41 " (cutoff:3.500A) Processing helix chain 'v' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR v 58 " --> pdb=" O THR v 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL v 59 " --> pdb=" O MET v 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA v 60 " --> pdb=" O LEU v 56 " (cutoff:3.500A) Proline residue: v 61 - end of helix Processing helix chain 'v' and resid 62 through 85 Proline residue: v 85 - end of helix Processing helix chain 'v' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA v 105 " --> pdb=" O GLY v 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY v 106 " --> pdb=" O SER v 102 " (cutoff:3.500A) Processing helix chain 'v' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS v 120 " --> pdb=" O GLY v 116 " (cutoff:3.500A) Processing helix chain 'v' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE v 129 " --> pdb=" O PRO v 125 " (cutoff:3.500A) Processing helix chain 'v' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE v 153 " --> pdb=" O SER v 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG v 154 " --> pdb=" O ILE v 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 149 through 154' Processing helix chain 'v' and resid 160 through 176 Processing helix chain 'v' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU v 190 " --> pdb=" O THR v 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL v 191 " --> pdb=" O GLU v 187 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA v 194 " --> pdb=" O LEU v 190 " (cutoff:3.500A) Processing helix chain 'v' and resid 195 through 206 Processing helix chain 'v' and resid 210 through 219 Processing helix chain 'w' and resid 16 through 29 Processing helix chain 'w' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE w 37 " --> pdb=" O SER w 33 " (cutoff:3.500A) Proline residue: w 38 - end of helix removed outlier: 3.679A pdb=" N GLU w 45 " --> pdb=" O SER w 41 " (cutoff:3.500A) Processing helix chain 'w' and resid 48 through 61 removed outlier: 4.081A pdb=" N THR w 58 " --> pdb=" O THR w 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL w 59 " --> pdb=" O MET w 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA w 60 " --> pdb=" O LEU w 56 " (cutoff:3.500A) Proline residue: w 61 - end of helix Processing helix chain 'w' and resid 62 through 85 Proline residue: w 85 - end of helix Processing helix chain 'w' and resid 100 through 106 removed outlier: 3.544A pdb=" N ALA w 105 " --> pdb=" O GLY w 101 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY w 106 " --> pdb=" O SER w 102 " (cutoff:3.500A) Processing helix chain 'w' and resid 110 through 120 removed outlier: 4.224A pdb=" N HIS w 120 " --> pdb=" O GLY w 116 " (cutoff:3.500A) Processing helix chain 'w' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE w 129 " --> pdb=" O PRO w 125 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE w 153 " --> pdb=" O SER w 149 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG w 154 " --> pdb=" O ILE w 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 149 through 154' Processing helix chain 'w' and resid 160 through 176 Processing helix chain 'w' and resid 178 through 194 removed outlier: 4.608A pdb=" N LEU w 190 " --> pdb=" O THR w 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL w 191 " --> pdb=" O GLU w 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA w 194 " --> pdb=" O LEU w 190 " (cutoff:3.500A) Processing helix chain 'w' and resid 195 through 206 Processing helix chain 'w' and resid 210 through 219 Processing helix chain 'x' and resid 16 through 29 Processing helix chain 'x' and resid 33 through 45 removed outlier: 4.647A pdb=" N ILE x 37 " --> pdb=" O SER x 33 " (cutoff:3.500A) Proline residue: x 38 - end of helix removed outlier: 3.679A pdb=" N GLU x 45 " --> pdb=" O SER x 41 " (cutoff:3.500A) Processing helix chain 'x' and resid 48 through 61 removed outlier: 4.082A pdb=" N THR x 58 " --> pdb=" O THR x 54 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL x 59 " --> pdb=" O MET x 55 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA x 60 " --> pdb=" O LEU x 56 " (cutoff:3.500A) Proline residue: x 61 - end of helix Processing helix chain 'x' and resid 62 through 85 Proline residue: x 85 - end of helix Processing helix chain 'x' and resid 100 through 106 removed outlier: 3.545A pdb=" N ALA x 105 " --> pdb=" O GLY x 101 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY x 106 " --> pdb=" O SER x 102 " (cutoff:3.500A) Processing helix chain 'x' and resid 110 through 120 removed outlier: 4.223A pdb=" N HIS x 120 " --> pdb=" O GLY x 116 " (cutoff:3.500A) Processing helix chain 'x' and resid 125 through 146 removed outlier: 3.814A pdb=" N ILE x 129 " --> pdb=" O PRO x 125 " (cutoff:3.500A) Processing helix chain 'x' and resid 149 through 154 removed outlier: 3.749A pdb=" N ILE x 153 " --> pdb=" O SER x 149 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ARG x 154 " --> pdb=" O ILE x 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 149 through 154' Processing helix chain 'x' and resid 160 through 176 Processing helix chain 'x' and resid 178 through 194 removed outlier: 4.609A pdb=" N LEU x 190 " --> pdb=" O THR x 186 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N VAL x 191 " --> pdb=" O GLU x 187 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA x 194 " --> pdb=" O LEU x 190 " (cutoff:3.500A) Processing helix chain 'x' and resid 195 through 206 Processing helix chain 'x' and resid 210 through 219 Processing sheet with id= 1, first strand: chain 'A' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN A 9 " --> pdb=" O ASN A 5 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'B' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN B 9 " --> pdb=" O ASN B 5 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'C' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN C 9 " --> pdb=" O ASN C 5 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'D' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN D 9 " --> pdb=" O ASN D 5 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'E' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN E 9 " --> pdb=" O ASN E 5 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'F' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN F 9 " --> pdb=" O ASN F 5 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'G' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN G 9 " --> pdb=" O ASN G 5 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'H' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN H 9 " --> pdb=" O ASN H 5 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'I' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN I 9 " --> pdb=" O ASN I 5 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'J' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN J 9 " --> pdb=" O ASN J 5 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'K' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN K 9 " --> pdb=" O ASN K 5 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'L' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN L 9 " --> pdb=" O ASN L 5 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'M' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN M 9 " --> pdb=" O ASN M 5 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'N' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN N 9 " --> pdb=" O ASN N 5 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'O' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN O 9 " --> pdb=" O ASN O 5 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'P' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN P 9 " --> pdb=" O ASN P 5 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'Q' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN Q 9 " --> pdb=" O ASN Q 5 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'R' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN R 9 " --> pdb=" O ASN R 5 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'S' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN S 9 " --> pdb=" O ASN S 5 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'T' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN T 9 " --> pdb=" O ASN T 5 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'U' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN U 9 " --> pdb=" O ASN U 5 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'V' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN V 9 " --> pdb=" O ASN V 5 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'W' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN W 9 " --> pdb=" O ASN W 5 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'X' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN X 9 " --> pdb=" O ASN X 5 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'Y' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN Y 9 " --> pdb=" O ASN Y 5 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'Z' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN Z 9 " --> pdb=" O ASN Z 5 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain '0' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 0 9 " --> pdb=" O ASN 0 5 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain '1' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 1 9 " --> pdb=" O ASN 1 5 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain '2' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 2 9 " --> pdb=" O ASN 2 5 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain '3' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN 3 9 " --> pdb=" O ASN 3 5 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '4' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 4 9 " --> pdb=" O ASN 4 5 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain '5' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 5 9 " --> pdb=" O ASN 5 5 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain '6' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 6 9 " --> pdb=" O ASN 6 5 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain '7' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 7 9 " --> pdb=" O ASN 7 5 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '8' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN 8 9 " --> pdb=" O ASN 8 5 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '9' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN 9 9 " --> pdb=" O ASN 9 5 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'a' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN a 9 " --> pdb=" O ASN a 5 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'b' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN b 9 " --> pdb=" O ASN b 5 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'c' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN c 9 " --> pdb=" O ASN c 5 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'd' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN d 9 " --> pdb=" O ASN d 5 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'e' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN e 9 " --> pdb=" O ASN e 5 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'f' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN f 9 " --> pdb=" O ASN f 5 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'g' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN g 9 " --> pdb=" O ASN g 5 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'h' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN h 9 " --> pdb=" O ASN h 5 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'i' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN i 9 " --> pdb=" O ASN i 5 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN j 9 " --> pdb=" O ASN j 5 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN k 9 " --> pdb=" O ASN k 5 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'l' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN l 9 " --> pdb=" O ASN l 5 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN m 9 " --> pdb=" O ASN m 5 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'n' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN n 9 " --> pdb=" O ASN n 5 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'o' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN o 9 " --> pdb=" O ASN o 5 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'p' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN p 9 " --> pdb=" O ASN p 5 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'q' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN q 9 " --> pdb=" O ASN q 5 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'r' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN r 9 " --> pdb=" O ASN r 5 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 's' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN s 9 " --> pdb=" O ASN s 5 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 't' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN t 9 " --> pdb=" O ASN t 5 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'u' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN u 9 " --> pdb=" O ASN u 5 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'v' and resid 1 through 5 removed outlier: 4.381A pdb=" N GLN v 9 " --> pdb=" O ASN v 5 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'w' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN w 9 " --> pdb=" O ASN w 5 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'x' and resid 1 through 5 removed outlier: 4.380A pdb=" N GLN x 9 " --> pdb=" O ASN x 5 " (cutoff:3.500A) 6240 hydrogen bonds defined for protein. 18720 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 42.54 Time building geometry restraints manager: 63.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 34680 1.34 - 1.46: 18474 1.46 - 1.58: 55146 1.58 - 1.69: 720 1.69 - 1.81: 1440 Bond restraints: 110460 Sorted by residual: bond pdb=" C4 IHP b 402 " pdb=" O14 IHP b 402 " ideal model delta sigma weight residual 1.394 1.428 -0.034 2.00e-02 2.50e+03 2.93e+00 bond pdb=" C4 IHP 1 402 " pdb=" O14 IHP 1 402 " ideal model delta sigma weight residual 1.394 1.428 -0.034 2.00e-02 2.50e+03 2.93e+00 bond pdb=" C4 IHP l 402 " pdb=" O14 IHP l 402 " ideal model delta sigma weight residual 1.394 1.428 -0.034 2.00e-02 2.50e+03 2.93e+00 bond pdb=" C4 IHP H 402 " pdb=" O14 IHP H 402 " ideal model delta sigma weight residual 1.394 1.428 -0.034 2.00e-02 2.50e+03 2.93e+00 bond pdb=" C4 IHP R 402 " pdb=" O14 IHP R 402 " ideal model delta sigma weight residual 1.394 1.428 -0.034 2.00e-02 2.50e+03 2.93e+00 ... (remaining 110455 not shown) Histogram of bond angle deviations from ideal: 100.67 - 107.34: 6384 107.34 - 114.01: 66012 114.01 - 120.68: 43455 120.68 - 127.35: 33849 127.35 - 134.01: 1920 Bond angle restraints: 151620 Sorted by residual: angle pdb=" O12 IHP x 402 " pdb=" P2 IHP x 402 " pdb=" O32 IHP x 402 " ideal model delta sigma weight residual 100.47 110.97 -10.50 3.00e+00 1.11e-01 1.22e+01 angle pdb=" O12 IHP d 402 " pdb=" P2 IHP d 402 " pdb=" O32 IHP d 402 " ideal model delta sigma weight residual 100.47 110.97 -10.50 3.00e+00 1.11e-01 1.22e+01 angle pdb=" O12 IHP T 402 " pdb=" P2 IHP T 402 " pdb=" O32 IHP T 402 " ideal model delta sigma weight residual 100.47 110.97 -10.50 3.00e+00 1.11e-01 1.22e+01 angle pdb=" O12 IHP Y 402 " pdb=" P2 IHP Y 402 " pdb=" O32 IHP Y 402 " ideal model delta sigma weight residual 100.47 110.97 -10.50 3.00e+00 1.11e-01 1.22e+01 angle pdb=" O12 IHP i 402 " pdb=" P2 IHP i 402 " pdb=" O32 IHP i 402 " ideal model delta sigma weight residual 100.47 110.97 -10.50 3.00e+00 1.11e-01 1.22e+01 ... (remaining 151615 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.68: 65556 26.68 - 53.36: 2784 53.36 - 80.03: 840 80.03 - 106.71: 720 106.71 - 133.39: 420 Dihedral angle restraints: 70320 sinusoidal: 31920 harmonic: 38400 Sorted by residual: dihedral pdb=" C3 IHP w 402 " pdb=" C1 IHP w 402 " pdb=" C2 IHP w 402 " pdb=" O11 IHP w 402 " ideal model delta sinusoidal sigma weight residual -175.40 -42.01 -133.39 1 3.00e+01 1.11e-03 1.80e+01 dihedral pdb=" C3 IHP S 402 " pdb=" C1 IHP S 402 " pdb=" C2 IHP S 402 " pdb=" O11 IHP S 402 " ideal model delta sinusoidal sigma weight residual -175.40 -42.01 -133.39 1 3.00e+01 1.11e-03 1.80e+01 dihedral pdb=" C3 IHP c 402 " pdb=" C1 IHP c 402 " pdb=" C2 IHP c 402 " pdb=" O11 IHP c 402 " ideal model delta sinusoidal sigma weight residual -175.40 -42.01 -133.39 1 3.00e+01 1.11e-03 1.80e+01 ... (remaining 70317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.022: 16560 1.022 - 2.045: 0 2.045 - 3.067: 0 3.067 - 4.089: 0 4.089 - 5.111: 360 Chirality restraints: 16920 Sorted by residual: chirality pdb=" C2 IHP 6 401 " pdb=" C1 IHP 6 401 " pdb=" C3 IHP 6 401 " pdb=" O12 IHP 6 401 " both_signs ideal model delta sigma weight residual False -2.52 2.59 -5.11 2.00e-01 2.50e+01 6.53e+02 chirality pdb=" C2 IHP q 401 " pdb=" C1 IHP q 401 " pdb=" C3 IHP q 401 " pdb=" O12 IHP q 401 " both_signs ideal model delta sigma weight residual False -2.52 2.59 -5.11 2.00e-01 2.50e+01 6.53e+02 chirality pdb=" C2 IHP g 401 " pdb=" C1 IHP g 401 " pdb=" C3 IHP g 401 " pdb=" O12 IHP g 401 " both_signs ideal model delta sigma weight residual False -2.52 2.59 -5.11 2.00e-01 2.50e+01 6.53e+02 ... (remaining 16917 not shown) Planarity restraints: 18840 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA 9 60 " -0.023 5.00e-02 4.00e+02 3.39e-02 1.84e+00 pdb=" N PRO 9 61 " 0.059 5.00e-02 4.00e+02 pdb=" CA PRO 9 61 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO 9 61 " -0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA P 60 " -0.023 5.00e-02 4.00e+02 3.39e-02 1.84e+00 pdb=" N PRO P 61 " 0.059 5.00e-02 4.00e+02 pdb=" CA PRO P 61 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO P 61 " -0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA t 60 " -0.023 5.00e-02 4.00e+02 3.39e-02 1.84e+00 pdb=" N PRO t 61 " 0.059 5.00e-02 4.00e+02 pdb=" CA PRO t 61 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO t 61 " -0.019 5.00e-02 4.00e+02 ... (remaining 18837 not shown) Histogram of nonbonded interaction distances: 0.29 - 1.21: 5760 1.21 - 2.13: 18048 2.13 - 3.05: 97422 3.05 - 3.98: 338028 3.98 - 4.90: 570627 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1029885 Sorted by model distance: nonbonded pdb=" O14 IHP p 401 " pdb=" O16 IHP s 401 " model vdw 0.286 3.040 nonbonded pdb=" O14 IHP L 401 " pdb=" O16 IHP O 401 " model vdw 0.286 3.040 nonbonded pdb=" O14 IHP 5 401 " pdb=" O16 IHP 8 401 " model vdw 0.286 3.040 nonbonded pdb=" O14 IHP a 401 " pdb=" O16 IHP d 401 " model vdw 0.286 3.040 nonbonded pdb=" O14 IHP u 401 " pdb=" O16 IHP x 401 " model vdw 0.286 3.040 ... (remaining 1029880 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } 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=0.01 max=1.00 mean=0.96 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.630 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 8.140 Check model and map are aligned: 1.150 Set scattering table: 0.710 Process input model: 251.820 Find NCS groups from input model: 5.940 Set up NCS constraints: 1.440 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:10.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 280.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7991 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 110460 Z= 0.286 Angle : 1.004 10.496 151620 Z= 0.385 Chirality : 0.707 5.111 16920 Planarity : 0.004 0.034 18840 Dihedral : 22.114 133.388 45360 Min Nonbonded Distance : 0.286 Molprobity Statistics. All-atom Clashscore : 7.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 1.59 % Allowed : 4.23 % Favored : 94.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.98 (0.07), residues: 13140 helix: 1.80 (0.06), residues: 8760 sheet: 0.69 (0.21), residues: 540 loop : 0.41 (0.09), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Q 184 HIS 0.001 0.000 HIS m 87 PHE 0.008 0.002 PHE U 168 TYR 0.005 0.001 TYR 3 164 ARG 0.002 0.000 ARG Q 132 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2336 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 2156 time to evaluate : 8.786 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: A 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: A 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8537 (mtm) REVERT: A 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7918 (mmm) REVERT: B 66 MET cc_start: 0.9176 (tpt) cc_final: 0.8895 (tpt) REVERT: B 83 LEU cc_start: 0.5666 (OUTLIER) cc_final: 0.5394 (mm) REVERT: B 96 MET cc_start: 0.3711 (ptt) cc_final: 0.3247 (pmm) REVERT: C 35 GLU cc_start: 0.8118 (pt0) cc_final: 0.7857 (pm20) REVERT: C 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: C 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: C 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: C 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7904 (tp-100) REVERT: C 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7820 (mtmt) REVERT: C 83 LEU cc_start: 0.5641 (OUTLIER) cc_final: 0.5293 (tp) REVERT: C 86 VAL cc_start: 0.4060 (OUTLIER) cc_final: 0.3625 (t) REVERT: D 83 LEU cc_start: 0.5921 (OUTLIER) cc_final: 0.5221 (mt) REVERT: E 10 MET cc_start: 0.5707 (mmt) cc_final: 0.5241 (mmt) REVERT: E 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9038 (mtp) REVERT: E 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8857 (tpt) REVERT: E 83 LEU cc_start: 0.5967 (OUTLIER) cc_final: 0.5673 (mm) REVERT: E 86 VAL cc_start: 0.4735 (OUTLIER) cc_final: 0.4307 (t) REVERT: E 96 MET cc_start: 0.3053 (ptt) cc_final: 0.2394 (mmm) REVERT: E 214 MET cc_start: 0.8677 (mtp) cc_final: 0.8353 (mtm) REVERT: F 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: F 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8538 (mtm) REVERT: F 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7918 (mmm) REVERT: G 66 MET cc_start: 0.9174 (tpt) cc_final: 0.8895 (tpt) REVERT: G 83 LEU cc_start: 0.5664 (OUTLIER) cc_final: 0.5391 (mm) REVERT: G 96 MET cc_start: 0.3701 (ptt) cc_final: 0.3242 (pmm) REVERT: H 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7856 (pm20) REVERT: H 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: H 57 ASN cc_start: 0.8057 (m-40) cc_final: 0.7760 (m-40) REVERT: H 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: H 67 GLN cc_start: 0.8144 (tp-100) cc_final: 0.7905 (tp-100) REVERT: H 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7818 (mtmt) REVERT: H 83 LEU cc_start: 0.5637 (OUTLIER) cc_final: 0.5287 (tp) REVERT: H 86 VAL cc_start: 0.4061 (OUTLIER) cc_final: 0.3626 (t) REVERT: I 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5219 (mt) REVERT: J 10 MET cc_start: 0.5713 (mmt) cc_final: 0.5246 (mmt) REVERT: J 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9039 (mtp) REVERT: J 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8857 (tpt) REVERT: J 83 LEU cc_start: 0.5959 (OUTLIER) cc_final: 0.5665 (mm) REVERT: J 86 VAL cc_start: 0.4724 (OUTLIER) cc_final: 0.4303 (t) REVERT: J 96 MET cc_start: 0.3051 (ptt) cc_final: 0.2394 (mmm) REVERT: J 214 MET cc_start: 0.8682 (mtp) cc_final: 0.8359 (mtm) REVERT: K 55 MET cc_start: 0.8892 (mtp) cc_final: 0.8505 (mtp) REVERT: K 185 MET cc_start: 0.8749 (mtt) cc_final: 0.8537 (mtm) REVERT: K 215 MET cc_start: 0.8397 (mtm) cc_final: 0.7914 (mmm) REVERT: L 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: L 83 LEU cc_start: 0.5669 (OUTLIER) cc_final: 0.5398 (mm) REVERT: L 96 MET cc_start: 0.3704 (ptt) cc_final: 0.3238 (pmm) REVERT: M 35 GLU cc_start: 0.8118 (pt0) cc_final: 0.7855 (pm20) REVERT: M 55 MET cc_start: 0.8814 (mtp) cc_final: 0.7792 (mtp) REVERT: M 57 ASN cc_start: 0.8060 (m-40) cc_final: 0.7762 (m-40) REVERT: M 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8869 (tpt) REVERT: M 67 GLN cc_start: 0.8142 (tp-100) cc_final: 0.7904 (tp-100) REVERT: M 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7819 (mtmt) REVERT: M 83 LEU cc_start: 0.5640 (OUTLIER) cc_final: 0.5293 (tp) REVERT: M 86 VAL cc_start: 0.4062 (OUTLIER) cc_final: 0.3629 (t) REVERT: N 83 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5222 (mt) REVERT: O 10 MET cc_start: 0.5707 (mmt) cc_final: 0.5233 (mmt) REVERT: O 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: O 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8856 (tpt) REVERT: O 83 LEU cc_start: 0.5979 (OUTLIER) cc_final: 0.5687 (mm) REVERT: O 86 VAL cc_start: 0.4730 (OUTLIER) cc_final: 0.4305 (t) REVERT: O 96 MET cc_start: 0.3049 (ptt) cc_final: 0.2391 (mmm) REVERT: O 214 MET cc_start: 0.8680 (mtp) cc_final: 0.8355 (mtm) REVERT: P 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: P 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8535 (mtm) REVERT: P 215 MET cc_start: 0.8403 (mtm) cc_final: 0.7920 (mmm) REVERT: Q 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: Q 83 LEU cc_start: 0.5667 (OUTLIER) cc_final: 0.5393 (mm) REVERT: Q 96 MET cc_start: 0.3693 (ptt) cc_final: 0.3230 (pmm) REVERT: R 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7857 (pm20) REVERT: R 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7788 (mtp) REVERT: R 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: R 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8870 (tpt) REVERT: R 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7905 (tp-100) REVERT: R 70 LYS cc_start: 0.8071 (mttm) cc_final: 0.7818 (mtmt) REVERT: R 83 LEU cc_start: 0.5636 (OUTLIER) cc_final: 0.5290 (tp) REVERT: R 86 VAL cc_start: 0.4065 (OUTLIER) cc_final: 0.3631 (t) REVERT: S 83 LEU cc_start: 0.5916 (OUTLIER) cc_final: 0.5218 (mt) REVERT: T 10 MET cc_start: 0.5710 (mmt) cc_final: 0.5238 (mmt) REVERT: T 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: T 66 MET cc_start: 0.9094 (tpt) cc_final: 0.8854 (tpt) REVERT: T 83 LEU cc_start: 0.5976 (OUTLIER) cc_final: 0.5685 (mm) REVERT: T 86 VAL cc_start: 0.4731 (OUTLIER) cc_final: 0.4305 (t) REVERT: T 96 MET cc_start: 0.3054 (ptt) cc_final: 0.2395 (mmm) REVERT: T 214 MET cc_start: 0.8679 (mtp) cc_final: 0.8355 (mtm) REVERT: U 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: U 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8537 (mtm) REVERT: U 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7918 (mmm) REVERT: V 66 MET cc_start: 0.9176 (tpt) cc_final: 0.8896 (tpt) REVERT: V 83 LEU cc_start: 0.5665 (OUTLIER) cc_final: 0.5393 (mm) REVERT: V 96 MET cc_start: 0.3708 (ptt) cc_final: 0.3244 (pmm) REVERT: W 35 GLU cc_start: 0.8117 (pt0) cc_final: 0.7857 (pm20) REVERT: W 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: W 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: W 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: W 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7903 (tp-100) REVERT: W 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7820 (mtmt) REVERT: W 83 LEU cc_start: 0.5640 (OUTLIER) cc_final: 0.5291 (tp) REVERT: W 86 VAL cc_start: 0.4062 (OUTLIER) cc_final: 0.3626 (t) REVERT: X 83 LEU cc_start: 0.5921 (OUTLIER) cc_final: 0.5219 (mt) REVERT: Y 10 MET cc_start: 0.5707 (mmt) cc_final: 0.5240 (mmt) REVERT: Y 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9038 (mtp) REVERT: Y 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8857 (tpt) REVERT: Y 83 LEU cc_start: 0.5968 (OUTLIER) cc_final: 0.5675 (mm) REVERT: Y 86 VAL cc_start: 0.4734 (OUTLIER) cc_final: 0.4306 (t) REVERT: Y 96 MET cc_start: 0.3054 (ptt) cc_final: 0.2395 (mmm) REVERT: Y 214 MET cc_start: 0.8677 (mtp) cc_final: 0.8353 (mtm) REVERT: Z 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: Z 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8538 (mtm) REVERT: Z 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7918 (mmm) REVERT: 0 66 MET cc_start: 0.9174 (tpt) cc_final: 0.8895 (tpt) REVERT: 0 83 LEU cc_start: 0.5663 (OUTLIER) cc_final: 0.5390 (mm) REVERT: 0 96 MET cc_start: 0.3698 (ptt) cc_final: 0.3239 (pmm) REVERT: 1 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7856 (pm20) REVERT: 1 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: 1 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: 1 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: 1 67 GLN cc_start: 0.8144 (tp-100) cc_final: 0.7905 (tp-100) REVERT: 1 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7819 (mtmt) REVERT: 1 83 LEU cc_start: 0.5636 (OUTLIER) cc_final: 0.5285 (tp) REVERT: 1 86 VAL cc_start: 0.4063 (OUTLIER) cc_final: 0.3628 (t) REVERT: 2 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5217 (mt) REVERT: 3 10 MET cc_start: 0.5714 (mmt) cc_final: 0.5246 (mmt) REVERT: 3 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9039 (mtp) REVERT: 3 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8858 (tpt) REVERT: 3 83 LEU cc_start: 0.5959 (OUTLIER) cc_final: 0.5667 (mm) REVERT: 3 86 VAL cc_start: 0.4723 (OUTLIER) cc_final: 0.4302 (t) REVERT: 3 96 MET cc_start: 0.3051 (ptt) cc_final: 0.2394 (mmm) REVERT: 3 214 MET cc_start: 0.8682 (mtp) cc_final: 0.8359 (mtm) REVERT: 4 55 MET cc_start: 0.8892 (mtp) cc_final: 0.8504 (mtp) REVERT: 4 185 MET cc_start: 0.8749 (mtt) cc_final: 0.8537 (mtm) REVERT: 4 215 MET cc_start: 0.8397 (mtm) cc_final: 0.7914 (mmm) REVERT: 5 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: 5 83 LEU cc_start: 0.5668 (OUTLIER) cc_final: 0.5397 (mm) REVERT: 5 96 MET cc_start: 0.3702 (ptt) cc_final: 0.3235 (pmm) REVERT: 6 35 GLU cc_start: 0.8117 (pt0) cc_final: 0.7855 (pm20) REVERT: 6 55 MET cc_start: 0.8813 (mtp) cc_final: 0.7792 (mtp) REVERT: 6 57 ASN cc_start: 0.8060 (m-40) cc_final: 0.7762 (m-40) REVERT: 6 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8869 (tpt) REVERT: 6 67 GLN cc_start: 0.8142 (tp-100) cc_final: 0.7904 (tp-100) REVERT: 6 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7820 (mtmt) REVERT: 6 83 LEU cc_start: 0.5639 (OUTLIER) cc_final: 0.5291 (tp) REVERT: 6 86 VAL cc_start: 0.4063 (OUTLIER) cc_final: 0.3630 (t) REVERT: 7 83 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5220 (mt) REVERT: 8 10 MET cc_start: 0.5708 (mmt) cc_final: 0.5233 (mmt) REVERT: 8 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: 8 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8857 (tpt) REVERT: 8 83 LEU cc_start: 0.5980 (OUTLIER) cc_final: 0.5689 (mm) REVERT: 8 86 VAL cc_start: 0.4729 (OUTLIER) cc_final: 0.4304 (t) REVERT: 8 96 MET cc_start: 0.3050 (ptt) cc_final: 0.2392 (mmm) REVERT: 8 214 MET cc_start: 0.8680 (mtp) cc_final: 0.8355 (mtm) REVERT: 9 55 MET cc_start: 0.8890 (mtp) cc_final: 0.8503 (mtp) REVERT: 9 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8535 (mtm) REVERT: 9 215 MET cc_start: 0.8403 (mtm) cc_final: 0.7920 (mmm) REVERT: a 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: a 83 LEU cc_start: 0.5665 (OUTLIER) cc_final: 0.5392 (mm) REVERT: a 96 MET cc_start: 0.3690 (ptt) cc_final: 0.3227 (pmm) REVERT: b 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7858 (pm20) REVERT: b 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7788 (mtp) REVERT: b 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: b 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8870 (tpt) REVERT: b 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7905 (tp-100) REVERT: b 70 LYS cc_start: 0.8071 (mttm) cc_final: 0.7818 (mtmt) REVERT: b 83 LEU cc_start: 0.5635 (OUTLIER) cc_final: 0.5288 (tp) REVERT: b 86 VAL cc_start: 0.4067 (OUTLIER) cc_final: 0.3633 (t) REVERT: c 83 LEU cc_start: 0.5916 (OUTLIER) cc_final: 0.5216 (mt) REVERT: d 10 MET cc_start: 0.5710 (mmt) cc_final: 0.5238 (mmt) REVERT: d 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: d 66 MET cc_start: 0.9094 (tpt) cc_final: 0.8855 (tpt) REVERT: d 83 LEU cc_start: 0.5977 (OUTLIER) cc_final: 0.5687 (mm) REVERT: d 86 VAL cc_start: 0.4730 (OUTLIER) cc_final: 0.4304 (t) REVERT: d 96 MET cc_start: 0.3055 (ptt) cc_final: 0.2396 (mmm) REVERT: d 214 MET cc_start: 0.8679 (mtp) cc_final: 0.8355 (mtm) REVERT: e 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: e 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8537 (mtm) REVERT: e 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7917 (mmm) REVERT: f 66 MET cc_start: 0.9176 (tpt) cc_final: 0.8895 (tpt) REVERT: f 83 LEU cc_start: 0.5665 (OUTLIER) cc_final: 0.5394 (mm) REVERT: f 96 MET cc_start: 0.3712 (ptt) cc_final: 0.3249 (pmm) REVERT: g 35 GLU cc_start: 0.8118 (pt0) cc_final: 0.7857 (pm20) REVERT: g 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: g 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7760 (m-40) REVERT: g 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: g 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7903 (tp-100) REVERT: g 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7819 (mtmt) REVERT: g 83 LEU cc_start: 0.5644 (OUTLIER) cc_final: 0.5295 (tp) REVERT: g 86 VAL cc_start: 0.4057 (OUTLIER) cc_final: 0.3622 (t) REVERT: h 83 LEU cc_start: 0.5920 (OUTLIER) cc_final: 0.5219 (mt) REVERT: i 10 MET cc_start: 0.5707 (mmt) cc_final: 0.5240 (mmt) REVERT: i 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9038 (mtp) REVERT: i 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8857 (tpt) REVERT: i 83 LEU cc_start: 0.5967 (OUTLIER) cc_final: 0.5672 (mm) REVERT: i 86 VAL cc_start: 0.4737 (OUTLIER) cc_final: 0.4310 (t) REVERT: i 96 MET cc_start: 0.3053 (ptt) cc_final: 0.2394 (mmm) REVERT: i 214 MET cc_start: 0.8676 (mtp) cc_final: 0.8353 (mtm) REVERT: j 55 MET cc_start: 0.8892 (mtp) cc_final: 0.8504 (mtp) REVERT: j 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8538 (mtm) REVERT: j 215 MET cc_start: 0.8401 (mtm) cc_final: 0.7918 (mmm) REVERT: k 66 MET cc_start: 0.9174 (tpt) cc_final: 0.8895 (tpt) REVERT: k 83 LEU cc_start: 0.5664 (OUTLIER) cc_final: 0.5390 (mm) REVERT: k 96 MET cc_start: 0.3702 (ptt) cc_final: 0.3244 (pmm) REVERT: l 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7857 (pm20) REVERT: l 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7789 (mtp) REVERT: l 57 ASN cc_start: 0.8057 (m-40) cc_final: 0.7760 (m-40) REVERT: l 66 MET cc_start: 0.9191 (tpt) cc_final: 0.8869 (tpt) REVERT: l 67 GLN cc_start: 0.8144 (tp-100) cc_final: 0.7905 (tp-100) REVERT: l 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7818 (mtmt) REVERT: l 83 LEU cc_start: 0.5639 (OUTLIER) cc_final: 0.5289 (tp) REVERT: l 86 VAL cc_start: 0.4059 (OUTLIER) cc_final: 0.3624 (t) REVERT: m 83 LEU cc_start: 0.5914 (OUTLIER) cc_final: 0.5217 (mt) REVERT: n 10 MET cc_start: 0.5713 (mmt) cc_final: 0.5245 (mmt) REVERT: n 39 MET cc_start: 0.9270 (mtp) cc_final: 0.9039 (mtp) REVERT: n 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8857 (tpt) REVERT: n 83 LEU cc_start: 0.5958 (OUTLIER) cc_final: 0.5663 (mm) REVERT: n 86 VAL cc_start: 0.4725 (OUTLIER) cc_final: 0.4307 (t) REVERT: n 96 MET cc_start: 0.3051 (ptt) cc_final: 0.2394 (mmm) REVERT: n 214 MET cc_start: 0.8682 (mtp) cc_final: 0.8359 (mtm) REVERT: o 55 MET cc_start: 0.8892 (mtp) cc_final: 0.8505 (mtp) REVERT: o 185 MET cc_start: 0.8749 (mtt) cc_final: 0.8537 (mtm) REVERT: o 215 MET cc_start: 0.8397 (mtm) cc_final: 0.7914 (mmm) REVERT: p 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: p 83 LEU cc_start: 0.5669 (OUTLIER) cc_final: 0.5398 (mm) REVERT: p 96 MET cc_start: 0.3705 (ptt) cc_final: 0.3240 (pmm) REVERT: q 35 GLU cc_start: 0.8118 (pt0) cc_final: 0.7855 (pm20) REVERT: q 55 MET cc_start: 0.8814 (mtp) cc_final: 0.7792 (mtp) REVERT: q 57 ASN cc_start: 0.8060 (m-40) cc_final: 0.7762 (m-40) REVERT: q 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8869 (tpt) REVERT: q 67 GLN cc_start: 0.8141 (tp-100) cc_final: 0.7903 (tp-100) REVERT: q 70 LYS cc_start: 0.8074 (mttm) cc_final: 0.7819 (mtmt) REVERT: q 83 LEU cc_start: 0.5642 (OUTLIER) cc_final: 0.5295 (tp) REVERT: q 86 VAL cc_start: 0.4059 (OUTLIER) cc_final: 0.3626 (t) REVERT: r 83 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5220 (mt) REVERT: s 10 MET cc_start: 0.5707 (mmt) cc_final: 0.5232 (mmt) REVERT: s 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: s 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8856 (tpt) REVERT: s 83 LEU cc_start: 0.5979 (OUTLIER) cc_final: 0.5686 (mm) REVERT: s 86 VAL cc_start: 0.4732 (OUTLIER) cc_final: 0.4308 (t) REVERT: s 96 MET cc_start: 0.3050 (ptt) cc_final: 0.2392 (mmm) REVERT: s 214 MET cc_start: 0.8680 (mtp) cc_final: 0.8355 (mtm) REVERT: t 55 MET cc_start: 0.8891 (mtp) cc_final: 0.8504 (mtp) REVERT: t 185 MET cc_start: 0.8747 (mtt) cc_final: 0.8535 (mtm) REVERT: t 215 MET cc_start: 0.8403 (mtm) cc_final: 0.7920 (mmm) REVERT: u 66 MET cc_start: 0.9175 (tpt) cc_final: 0.8895 (tpt) REVERT: u 83 LEU cc_start: 0.5666 (OUTLIER) cc_final: 0.5392 (mm) REVERT: u 96 MET cc_start: 0.3694 (ptt) cc_final: 0.3232 (pmm) REVERT: v 35 GLU cc_start: 0.8119 (pt0) cc_final: 0.7858 (pm20) REVERT: v 55 MET cc_start: 0.8812 (mtp) cc_final: 0.7788 (mtp) REVERT: v 57 ASN cc_start: 0.8058 (m-40) cc_final: 0.7761 (m-40) REVERT: v 66 MET cc_start: 0.9192 (tpt) cc_final: 0.8870 (tpt) REVERT: v 67 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7904 (tp-100) REVERT: v 70 LYS cc_start: 0.8071 (mttm) cc_final: 0.7817 (mtmt) REVERT: v 83 LEU cc_start: 0.5638 (OUTLIER) cc_final: 0.5292 (tp) REVERT: v 86 VAL cc_start: 0.4062 (OUTLIER) cc_final: 0.3628 (t) REVERT: w 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5216 (mt) REVERT: x 10 MET cc_start: 0.5709 (mmt) cc_final: 0.5237 (mmt) REVERT: x 39 MET cc_start: 0.9271 (mtp) cc_final: 0.9068 (mtm) REVERT: x 66 MET cc_start: 0.9094 (tpt) cc_final: 0.8854 (tpt) REVERT: x 83 LEU cc_start: 0.5976 (OUTLIER) cc_final: 0.5684 (mm) REVERT: x 86 VAL cc_start: 0.4732 (OUTLIER) cc_final: 0.4309 (t) REVERT: x 96 MET cc_start: 0.3055 (ptt) cc_final: 0.2395 (mmm) REVERT: x 214 MET cc_start: 0.8679 (mtp) cc_final: 0.8355 (mtm) outliers start: 180 outliers final: 36 residues processed: 2336 average time/residue: 2.0338 time to fit residues: 6266.4617 Evaluate side-chains 1752 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1644 time to evaluate : 8.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 2.9990 chunk 1000 optimal weight: 30.0000 chunk 555 optimal weight: 7.9990 chunk 341 optimal weight: 30.0000 chunk 674 optimal weight: 0.0570 chunk 534 optimal weight: 20.0000 chunk 1034 optimal weight: 9.9990 chunk 400 optimal weight: 10.0000 chunk 629 optimal weight: 8.9990 chunk 770 optimal weight: 40.0000 chunk 1198 optimal weight: 30.0000 overall best weight: 6.0106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 7 GLN A 57 ASN A 67 GLN A 183 ASN B 7 GLN B 57 ASN B 95 GLN B 179 GLN C 7 GLN C 74 ASN C 95 GLN D 7 GLN D 74 ASN D 95 GLN D 183 ASN E 7 GLN E 67 GLN E 95 GLN E 179 GLN E 183 ASN F 7 GLN F 57 ASN F 67 GLN F 95 GLN F 183 ASN G 7 GLN G 57 ASN G 95 GLN H 7 GLN H 74 ASN H 95 GLN I 7 GLN I 74 ASN I 95 GLN I 183 ASN J 7 GLN J 67 GLN J 95 GLN J 179 GLN J 183 ASN K 7 GLN K 57 ASN K 67 GLN K 95 GLN K 183 ASN L 7 GLN L 57 ASN L 95 GLN M 7 GLN M 74 ASN M 95 GLN N 7 GLN N 74 ASN N 95 GLN N 183 ASN O 7 GLN O 67 GLN O 95 GLN O 179 GLN O 183 ASN P 7 GLN P 57 ASN P 67 GLN P 183 ASN Q 7 GLN Q 57 ASN Q 95 GLN Q 179 GLN R 7 GLN R 74 ASN R 95 GLN S 7 GLN S 74 ASN S 95 GLN S 183 ASN T 7 GLN T 67 GLN T 95 GLN T 179 GLN T 183 ASN U 7 GLN U 57 ASN U 67 GLN U 95 GLN U 183 ASN V 7 GLN V 57 ASN V 95 GLN W 7 GLN W 74 ASN W 95 GLN X 7 GLN X 74 ASN X 183 ASN Y 7 GLN Y 67 GLN Y 95 GLN Y 179 GLN Y 183 ASN Z 7 GLN Z 57 ASN Z 67 GLN Z 95 GLN Z 183 ASN 0 7 GLN 0 57 ASN 0 95 GLN 1 7 GLN 1 74 ASN 1 95 GLN 2 7 GLN 2 74 ASN 2 95 GLN 2 183 ASN 3 7 GLN 3 67 GLN 3 95 GLN 3 179 GLN 3 183 ASN 4 7 GLN 4 57 ASN 4 67 GLN 4 95 GLN 4 183 ASN 5 7 GLN 5 57 ASN 5 95 GLN 6 7 GLN 6 74 ASN 6 95 GLN 7 7 GLN 7 74 ASN 7 95 GLN 7 183 ASN 8 7 GLN 8 67 GLN 8 95 GLN 8 179 GLN 8 183 ASN 9 7 GLN 9 57 ASN 9 67 GLN 9 95 GLN 9 183 ASN a 7 GLN a 57 ASN a 95 GLN b 7 GLN b 74 ASN b 95 GLN c 7 GLN c 74 ASN c 95 GLN c 183 ASN d 7 GLN d 67 GLN d 95 GLN d 179 GLN d 183 ASN e 7 GLN e 57 ASN e 67 GLN e 95 GLN e 183 ASN f 7 GLN f 57 ASN f 95 GLN g 7 GLN g 74 ASN g 95 GLN h 7 GLN h 74 ASN h 95 GLN h 183 ASN i 7 GLN i 67 GLN i 95 GLN i 179 GLN i 183 ASN j 7 GLN j 57 ASN j 67 GLN j 95 GLN j 183 ASN k 7 GLN k 57 ASN k 95 GLN l 7 GLN l 74 ASN l 95 GLN m 7 GLN m 74 ASN m 95 GLN m 183 ASN n 7 GLN n 67 GLN n 95 GLN n 179 GLN n 183 ASN o 7 GLN o 57 ASN o 67 GLN o 95 GLN o 183 ASN p 7 GLN p 57 ASN p 95 GLN q 7 GLN q 74 ASN q 95 GLN r 7 GLN r 74 ASN r 95 GLN r 183 ASN s 7 GLN s 67 GLN s 95 GLN s 179 GLN s 183 ASN t 7 GLN t 57 ASN t 67 GLN t 95 GLN t 183 ASN u 7 GLN u 57 ASN u 95 GLN v 7 GLN v 74 ASN v 95 GLN w 7 GLN w 74 ASN w 95 GLN w 183 ASN x 7 GLN x 67 GLN x 95 GLN x 179 GLN x 183 ASN Total number of N/Q/H flips: 239 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7921 moved from start: 0.3549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.049 1.293 110460 Z= 3.180 Angle : 4.323 89.859 151620 Z= 1.477 Chirality : 0.225 3.806 16920 Planarity : 0.015 0.429 18840 Dihedral : 20.265 111.015 19248 Min Nonbonded Distance : 1.403 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.05 % Allowed : 0.56 % Favored : 99.39 % Rotamer: Outliers : 2.41 % Allowed : 11.18 % Favored : 86.41 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 2.35 % Twisted General : 0.27 % 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: 1.33 (0.07), residues: 13140 helix: 1.35 (0.05), residues: 8640 sheet: 0.54 (0.23), residues: 540 loop : 0.06 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP H 184 HIS 0.004 0.001 HIS I 62 PHE 0.021 0.004 PHE J 168 TYR 0.010 0.002 TYR 2 169 ARG 0.054 0.002 ARG 2 18 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2059 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1786 time to evaluate : 8.729 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.5759 (mmm) cc_final: 0.5450 (mmt) REVERT: A 215 MET cc_start: 0.8445 (mtm) cc_final: 0.8227 (mtm) REVERT: B 18 ARG cc_start: 0.6942 (mtm-85) cc_final: 0.6296 (ttp-170) REVERT: B 83 LEU cc_start: 0.5627 (OUTLIER) cc_final: 0.5330 (mm) REVERT: B 96 MET cc_start: 0.3857 (ptt) cc_final: 0.3408 (pmm) REVERT: B 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7976 (m-30) REVERT: C 35 GLU cc_start: 0.8263 (pt0) cc_final: 0.7975 (pm20) REVERT: C 55 MET cc_start: 0.8885 (mtp) cc_final: 0.7745 (mtp) REVERT: C 57 ASN cc_start: 0.8160 (m-40) cc_final: 0.7850 (m-40) REVERT: C 83 LEU cc_start: 0.5932 (OUTLIER) cc_final: 0.5604 (mm) REVERT: C 86 VAL cc_start: 0.4120 (OUTLIER) cc_final: 0.3685 (t) REVERT: D 53 ASN cc_start: 0.8469 (m-40) cc_final: 0.8199 (m110) REVERT: E 83 LEU cc_start: 0.6112 (OUTLIER) cc_final: 0.5899 (mm) REVERT: E 86 VAL cc_start: 0.4656 (OUTLIER) cc_final: 0.4252 (t) REVERT: E 96 MET cc_start: 0.3088 (ptt) cc_final: 0.2380 (mmm) REVERT: E 185 MET cc_start: 0.8666 (mtt) cc_final: 0.8466 (mtt) REVERT: E 197 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: E 214 MET cc_start: 0.8729 (mtp) cc_final: 0.8486 (mtp) REVERT: F 10 MET cc_start: 0.5744 (mmm) cc_final: 0.5437 (mmt) REVERT: F 215 MET cc_start: 0.8448 (mtm) cc_final: 0.8234 (mtm) REVERT: G 18 ARG cc_start: 0.6907 (mtm-85) cc_final: 0.6516 (ptm-80) REVERT: G 83 LEU cc_start: 0.5617 (OUTLIER) cc_final: 0.5317 (mm) REVERT: G 96 MET cc_start: 0.3851 (ptt) cc_final: 0.3400 (pmm) REVERT: G 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: H 35 GLU cc_start: 0.8262 (pt0) cc_final: 0.7975 (pm20) REVERT: H 55 MET cc_start: 0.8886 (mtp) cc_final: 0.7748 (mtp) REVERT: H 57 ASN cc_start: 0.8157 (m-40) cc_final: 0.7850 (m-40) REVERT: H 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8886 (tpt) REVERT: H 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5610 (mm) REVERT: H 86 VAL cc_start: 0.4125 (OUTLIER) cc_final: 0.3691 (t) REVERT: I 53 ASN cc_start: 0.8469 (m-40) cc_final: 0.8200 (m110) REVERT: J 83 LEU cc_start: 0.6114 (OUTLIER) cc_final: 0.5899 (mm) REVERT: J 86 VAL cc_start: 0.4650 (OUTLIER) cc_final: 0.4254 (t) REVERT: J 96 MET cc_start: 0.3096 (ptt) cc_final: 0.2387 (mmm) REVERT: J 197 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7527 (m-30) REVERT: J 214 MET cc_start: 0.8745 (mtp) cc_final: 0.8498 (mtp) REVERT: K 10 MET cc_start: 0.5824 (mmm) cc_final: 0.5518 (mmt) REVERT: K 215 MET cc_start: 0.8446 (mtm) cc_final: 0.8231 (mtm) REVERT: L 83 LEU cc_start: 0.5619 (OUTLIER) cc_final: 0.5309 (mm) REVERT: L 96 MET cc_start: 0.3846 (ptt) cc_final: 0.3389 (pmm) REVERT: L 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7978 (m-30) REVERT: M 35 GLU cc_start: 0.8261 (pt0) cc_final: 0.7975 (pm20) REVERT: M 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7743 (mtp) REVERT: M 57 ASN cc_start: 0.8158 (m-40) cc_final: 0.7849 (m-40) REVERT: M 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8884 (tpt) REVERT: M 83 LEU cc_start: 0.5927 (OUTLIER) cc_final: 0.5608 (mm) REVERT: M 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3692 (t) REVERT: N 53 ASN cc_start: 0.8468 (m-40) cc_final: 0.8198 (m110) REVERT: O 83 LEU cc_start: 0.6126 (OUTLIER) cc_final: 0.5909 (mm) REVERT: O 86 VAL cc_start: 0.4766 (OUTLIER) cc_final: 0.4383 (t) REVERT: O 96 MET cc_start: 0.3086 (ptt) cc_final: 0.2380 (mmm) REVERT: O 197 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7529 (m-30) REVERT: O 214 MET cc_start: 0.8747 (mtp) cc_final: 0.8500 (mtp) REVERT: P 10 MET cc_start: 0.5821 (mmm) cc_final: 0.5504 (mmt) REVERT: P 215 MET cc_start: 0.8448 (mtm) cc_final: 0.8231 (mtm) REVERT: Q 83 LEU cc_start: 0.5616 (OUTLIER) cc_final: 0.5307 (mm) REVERT: Q 96 MET cc_start: 0.3849 (ptt) cc_final: 0.3400 (pmm) REVERT: Q 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7976 (m-30) REVERT: R 35 GLU cc_start: 0.8263 (pt0) cc_final: 0.7976 (pm20) REVERT: R 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7747 (mtp) REVERT: R 57 ASN cc_start: 0.8159 (m-40) cc_final: 0.7849 (m-40) REVERT: R 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8887 (tpt) REVERT: R 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5600 (mm) REVERT: R 86 VAL cc_start: 0.4126 (OUTLIER) cc_final: 0.3692 (t) REVERT: S 53 ASN cc_start: 0.8467 (m-40) cc_final: 0.8196 (m110) REVERT: T 83 LEU cc_start: 0.6120 (OUTLIER) cc_final: 0.5898 (mm) REVERT: T 86 VAL cc_start: 0.4771 (OUTLIER) cc_final: 0.4389 (t) REVERT: T 96 MET cc_start: 0.3093 (ptt) cc_final: 0.2385 (mmm) REVERT: T 197 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7527 (m-30) REVERT: T 214 MET cc_start: 0.8732 (mtp) cc_final: 0.8488 (mtp) REVERT: U 10 MET cc_start: 0.5759 (mmm) cc_final: 0.5448 (mmt) REVERT: U 215 MET cc_start: 0.8444 (mtm) cc_final: 0.8227 (mtm) REVERT: V 18 ARG cc_start: 0.6942 (mtm-85) cc_final: 0.6296 (ttp-170) REVERT: V 83 LEU cc_start: 0.5626 (OUTLIER) cc_final: 0.5329 (mm) REVERT: V 96 MET cc_start: 0.3855 (ptt) cc_final: 0.3404 (pmm) REVERT: V 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7977 (m-30) REVERT: W 35 GLU cc_start: 0.8263 (pt0) cc_final: 0.7975 (pm20) REVERT: W 55 MET cc_start: 0.8885 (mtp) cc_final: 0.7746 (mtp) REVERT: W 57 ASN cc_start: 0.8160 (m-40) cc_final: 0.7850 (m-40) REVERT: W 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8889 (tpt) REVERT: W 83 LEU cc_start: 0.5930 (OUTLIER) cc_final: 0.5602 (mm) REVERT: W 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3685 (t) REVERT: X 53 ASN cc_start: 0.8469 (m-40) cc_final: 0.8200 (m110) REVERT: Y 83 LEU cc_start: 0.6114 (OUTLIER) cc_final: 0.5900 (mm) REVERT: Y 86 VAL cc_start: 0.4655 (OUTLIER) cc_final: 0.4252 (t) REVERT: Y 96 MET cc_start: 0.3088 (ptt) cc_final: 0.2382 (mmm) REVERT: Y 197 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: Y 214 MET cc_start: 0.8729 (mtp) cc_final: 0.8486 (mtp) REVERT: Z 10 MET cc_start: 0.5743 (mmm) cc_final: 0.5435 (mmt) REVERT: Z 215 MET cc_start: 0.8445 (mtm) cc_final: 0.8230 (mtm) REVERT: 0 18 ARG cc_start: 0.6907 (mtm-85) cc_final: 0.6517 (ptm-80) REVERT: 0 83 LEU cc_start: 0.5614 (OUTLIER) cc_final: 0.5316 (mm) REVERT: 0 96 MET cc_start: 0.3848 (ptt) cc_final: 0.3397 (pmm) REVERT: 0 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7979 (m-30) REVERT: 1 35 GLU cc_start: 0.8262 (pt0) cc_final: 0.7975 (pm20) REVERT: 1 55 MET cc_start: 0.8886 (mtp) cc_final: 0.7748 (mtp) REVERT: 1 57 ASN cc_start: 0.8158 (m-40) cc_final: 0.7849 (m-40) REVERT: 1 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8886 (tpt) REVERT: 1 83 LEU cc_start: 0.5924 (OUTLIER) cc_final: 0.5608 (mm) REVERT: 1 86 VAL cc_start: 0.4125 (OUTLIER) cc_final: 0.3690 (t) REVERT: 2 53 ASN cc_start: 0.8469 (m-40) cc_final: 0.8198 (m110) REVERT: 3 83 LEU cc_start: 0.6116 (OUTLIER) cc_final: 0.5902 (mm) REVERT: 3 86 VAL cc_start: 0.4648 (OUTLIER) cc_final: 0.4253 (t) REVERT: 3 96 MET cc_start: 0.3096 (ptt) cc_final: 0.2389 (mmm) REVERT: 3 197 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: 3 214 MET cc_start: 0.8745 (mtp) cc_final: 0.8498 (mtp) REVERT: 4 10 MET cc_start: 0.5823 (mmm) cc_final: 0.5516 (mmt) REVERT: 4 215 MET cc_start: 0.8445 (mtm) cc_final: 0.8232 (mtm) REVERT: 5 83 LEU cc_start: 0.5617 (OUTLIER) cc_final: 0.5308 (mm) REVERT: 5 96 MET cc_start: 0.3843 (ptt) cc_final: 0.3385 (pmm) REVERT: 5 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7978 (m-30) REVERT: 6 35 GLU cc_start: 0.8261 (pt0) cc_final: 0.7975 (pm20) REVERT: 6 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7743 (mtp) REVERT: 6 57 ASN cc_start: 0.8158 (m-40) cc_final: 0.7850 (m-40) REVERT: 6 83 LEU cc_start: 0.5925 (OUTLIER) cc_final: 0.5606 (mm) REVERT: 6 86 VAL cc_start: 0.4122 (OUTLIER) cc_final: 0.3691 (t) REVERT: 7 53 ASN cc_start: 0.8468 (m-40) cc_final: 0.8198 (m110) REVERT: 8 83 LEU cc_start: 0.6127 (OUTLIER) cc_final: 0.5909 (mm) REVERT: 8 86 VAL cc_start: 0.4765 (OUTLIER) cc_final: 0.4382 (t) REVERT: 8 96 MET cc_start: 0.3085 (ptt) cc_final: 0.2382 (mmm) REVERT: 8 197 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: 8 214 MET cc_start: 0.8747 (mtp) cc_final: 0.8500 (mtp) REVERT: 9 10 MET cc_start: 0.5820 (mmm) cc_final: 0.5503 (mmt) REVERT: 9 215 MET cc_start: 0.8448 (mtm) cc_final: 0.8231 (mtm) REVERT: a 83 LEU cc_start: 0.5615 (OUTLIER) cc_final: 0.5305 (mm) REVERT: a 96 MET cc_start: 0.3847 (ptt) cc_final: 0.3396 (pmm) REVERT: a 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7977 (m-30) REVERT: b 35 GLU cc_start: 0.8263 (pt0) cc_final: 0.7976 (pm20) REVERT: b 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7747 (mtp) REVERT: b 57 ASN cc_start: 0.8159 (m-40) cc_final: 0.7849 (m-40) REVERT: b 66 MET cc_start: 0.9097 (tpt) cc_final: 0.8884 (tpt) REVERT: b 83 LEU cc_start: 0.5924 (OUTLIER) cc_final: 0.5599 (mm) REVERT: b 86 VAL cc_start: 0.4126 (OUTLIER) cc_final: 0.3692 (t) REVERT: c 53 ASN cc_start: 0.8467 (m-40) cc_final: 0.8196 (m110) REVERT: d 83 LEU cc_start: 0.6122 (OUTLIER) cc_final: 0.5899 (mm) REVERT: d 86 VAL cc_start: 0.4770 (OUTLIER) cc_final: 0.4388 (t) REVERT: d 96 MET cc_start: 0.3092 (ptt) cc_final: 0.2386 (mmm) REVERT: d 197 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: d 214 MET cc_start: 0.8732 (mtp) cc_final: 0.8488 (mtp) REVERT: e 10 MET cc_start: 0.5759 (mmm) cc_final: 0.5450 (mmt) REVERT: e 215 MET cc_start: 0.8444 (mtm) cc_final: 0.8227 (mtm) REVERT: f 18 ARG cc_start: 0.6942 (mtm-85) cc_final: 0.6296 (ttp-170) REVERT: f 83 LEU cc_start: 0.5627 (OUTLIER) cc_final: 0.5330 (mm) REVERT: f 96 MET cc_start: 0.3859 (ptt) cc_final: 0.3409 (pmm) REVERT: f 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7977 (m-30) REVERT: g 35 GLU cc_start: 0.8264 (pt0) cc_final: 0.7975 (pm20) REVERT: g 55 MET cc_start: 0.8885 (mtp) cc_final: 0.7746 (mtp) REVERT: g 57 ASN cc_start: 0.8160 (m-40) cc_final: 0.7850 (m-40) REVERT: g 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8888 (tpt) REVERT: g 83 LEU cc_start: 0.5934 (OUTLIER) cc_final: 0.5605 (mm) REVERT: g 86 VAL cc_start: 0.4117 (OUTLIER) cc_final: 0.3680 (t) REVERT: h 53 ASN cc_start: 0.8469 (m-40) cc_final: 0.8200 (m110) REVERT: i 83 LEU cc_start: 0.6111 (OUTLIER) cc_final: 0.5898 (mm) REVERT: i 86 VAL cc_start: 0.4659 (OUTLIER) cc_final: 0.4253 (t) REVERT: i 96 MET cc_start: 0.3089 (ptt) cc_final: 0.2381 (mmm) REVERT: i 185 MET cc_start: 0.8669 (mtt) cc_final: 0.8469 (mtt) REVERT: i 197 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: i 214 MET cc_start: 0.8729 (mtp) cc_final: 0.8486 (mtp) REVERT: j 10 MET cc_start: 0.5744 (mmm) cc_final: 0.5436 (mmt) REVERT: j 215 MET cc_start: 0.8448 (mtm) cc_final: 0.8234 (mtm) REVERT: k 18 ARG cc_start: 0.6907 (mtm-85) cc_final: 0.6518 (ptm-80) REVERT: k 83 LEU cc_start: 0.5615 (OUTLIER) cc_final: 0.5317 (mm) REVERT: k 96 MET cc_start: 0.3853 (ptt) cc_final: 0.3403 (pmm) REVERT: k 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: l 35 GLU cc_start: 0.8262 (pt0) cc_final: 0.7975 (pm20) REVERT: l 55 MET cc_start: 0.8886 (mtp) cc_final: 0.7748 (mtp) REVERT: l 57 ASN cc_start: 0.8157 (m-40) cc_final: 0.7849 (m-40) REVERT: l 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8886 (tpt) REVERT: l 83 LEU cc_start: 0.5928 (OUTLIER) cc_final: 0.5611 (mm) REVERT: l 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3686 (t) REVERT: m 53 ASN cc_start: 0.8470 (m-40) cc_final: 0.8199 (m110) REVERT: n 83 LEU cc_start: 0.6113 (OUTLIER) cc_final: 0.5900 (mm) REVERT: n 86 VAL cc_start: 0.4653 (OUTLIER) cc_final: 0.4256 (t) REVERT: n 96 MET cc_start: 0.3098 (ptt) cc_final: 0.2387 (mmm) REVERT: n 197 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: n 214 MET cc_start: 0.8745 (mtp) cc_final: 0.8498 (mtp) REVERT: o 10 MET cc_start: 0.5823 (mmm) cc_final: 0.5517 (mmt) REVERT: o 215 MET cc_start: 0.8445 (mtm) cc_final: 0.8231 (mtm) REVERT: p 83 LEU cc_start: 0.5618 (OUTLIER) cc_final: 0.5308 (mm) REVERT: p 96 MET cc_start: 0.3848 (ptt) cc_final: 0.3391 (pmm) REVERT: p 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7978 (m-30) REVERT: q 35 GLU cc_start: 0.8261 (pt0) cc_final: 0.7975 (pm20) REVERT: q 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7743 (mtp) REVERT: q 57 ASN cc_start: 0.8158 (m-40) cc_final: 0.7849 (m-40) REVERT: q 66 MET cc_start: 0.9096 (tpt) cc_final: 0.8884 (tpt) REVERT: q 83 LEU cc_start: 0.5929 (OUTLIER) cc_final: 0.5609 (mm) REVERT: q 86 VAL cc_start: 0.4118 (OUTLIER) cc_final: 0.3687 (t) REVERT: r 53 ASN cc_start: 0.8468 (m-40) cc_final: 0.8198 (m110) REVERT: s 83 LEU cc_start: 0.6124 (OUTLIER) cc_final: 0.5908 (mm) REVERT: s 86 VAL cc_start: 0.4769 (OUTLIER) cc_final: 0.4384 (t) REVERT: s 96 MET cc_start: 0.3087 (ptt) cc_final: 0.2380 (mmm) REVERT: s 197 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7528 (m-30) REVERT: s 214 MET cc_start: 0.8747 (mtp) cc_final: 0.8500 (mtp) REVERT: t 10 MET cc_start: 0.5820 (mmm) cc_final: 0.5504 (mmt) REVERT: t 215 MET cc_start: 0.8448 (mtm) cc_final: 0.8231 (mtm) REVERT: u 83 LEU cc_start: 0.5615 (OUTLIER) cc_final: 0.5306 (mm) REVERT: u 96 MET cc_start: 0.3851 (ptt) cc_final: 0.3402 (pmm) REVERT: u 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7978 (m-30) REVERT: v 35 GLU cc_start: 0.8263 (pt0) cc_final: 0.7976 (pm20) REVERT: v 55 MET cc_start: 0.8884 (mtp) cc_final: 0.7746 (mtp) REVERT: v 57 ASN cc_start: 0.8158 (m-40) cc_final: 0.7849 (m-40) REVERT: v 66 MET cc_start: 0.9098 (tpt) cc_final: 0.8888 (tpt) REVERT: v 83 LEU cc_start: 0.5928 (OUTLIER) cc_final: 0.5602 (mm) REVERT: v 86 VAL cc_start: 0.4123 (OUTLIER) cc_final: 0.3687 (t) REVERT: w 53 ASN cc_start: 0.8467 (m-40) cc_final: 0.8196 (m110) REVERT: x 83 LEU cc_start: 0.6119 (OUTLIER) cc_final: 0.5898 (mm) REVERT: x 86 VAL cc_start: 0.4774 (OUTLIER) cc_final: 0.4389 (t) REVERT: x 96 MET cc_start: 0.3093 (ptt) cc_final: 0.2385 (mmm) REVERT: x 197 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7527 (m-30) REVERT: x 214 MET cc_start: 0.8732 (mtp) cc_final: 0.8487 (mtp) outliers start: 273 outliers final: 96 residues processed: 1975 average time/residue: 2.2036 time to fit residues: 5624.3809 Evaluate side-chains 1857 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1677 time to evaluate : 8.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 162 ARG Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 162 ARG Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 162 ARG Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 162 ARG Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 162 ARG Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 162 ARG Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 162 ARG Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 162 ARG Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 162 ARG Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 162 ARG Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 162 ARG Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 162 ARG Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 10.0000 chunk 372 optimal weight: 10.0000 chunk 997 optimal weight: 20.0000 chunk 816 optimal weight: 1.9990 chunk 330 optimal weight: 30.0000 chunk 1200 optimal weight: 20.0000 chunk 1297 optimal weight: 10.0000 chunk 1069 optimal weight: 6.9990 chunk 1190 optimal weight: 6.9990 chunk 409 optimal weight: 7.9990 chunk 963 optimal weight: 4.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN A 183 ASN B 57 ASN B 179 GLN C 74 ASN D 13 GLN ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 183 ASN E 57 ASN F 21 ASN F 57 ASN F 183 ASN G 57 ASN H 74 ASN I 13 GLN I 183 ASN J 57 ASN K 57 ASN K 183 ASN L 57 ASN M 74 ASN N 13 GLN N 183 ASN O 13 GLN O 57 ASN P 57 ASN P 183 ASN Q 57 ASN Q 179 GLN R 74 ASN S 13 GLN S 21 ASN S 183 ASN T 13 GLN T 57 ASN U 57 ASN U 183 ASN V 57 ASN W 74 ASN X 13 GLN ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 183 ASN Z 21 ASN Z 57 ASN Z 183 ASN 0 57 ASN 1 74 ASN 2 13 GLN 2 183 ASN 3 13 GLN 4 57 ASN 4 183 ASN 5 57 ASN 6 74 ASN 7 13 GLN 7 183 ASN 8 13 GLN 9 57 ASN 9 183 ASN a 57 ASN b 74 ASN c 13 GLN c 21 ASN c 183 ASN d 13 GLN e 57 ASN e 183 ASN f 57 ASN g 74 ASN h 13 GLN ** h 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 183 ASN j 21 ASN j 57 ASN j 183 ASN k 57 ASN l 74 ASN m 13 GLN m 183 ASN o 57 ASN o 183 ASN p 57 ASN q 74 ASN r 13 GLN r 183 ASN s 13 GLN t 57 ASN t 183 ASN u 57 ASN v 74 ASN w 13 GLN w 21 ASN w 183 ASN x 13 GLN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.4132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.035 1.235 110460 Z= 2.232 Angle : 2.260 56.291 151620 Z= 0.806 Chirality : 0.183 3.568 16920 Planarity : 0.007 0.117 18840 Dihedral : 18.991 94.609 19248 Min Nonbonded Distance : 1.744 Molprobity Statistics. All-atom Clashscore : 8.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.75 % Favored : 99.25 % Rotamer: Outliers : 2.95 % Allowed : 11.96 % Favored : 85.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 1.18 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.07), residues: 13140 helix: 1.13 (0.05), residues: 8700 sheet: 0.44 (0.23), residues: 540 loop : -0.07 (0.09), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP 4 184 HIS 0.006 0.001 HIS Q 12 PHE 0.018 0.004 PHE M 40 TYR 0.014 0.002 TYR p 169 ARG 0.020 0.001 ARG 8 18 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2065 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1731 time to evaluate : 8.502 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.6071 (mmm) cc_final: 0.5846 (mmm) REVERT: A 35 GLU cc_start: 0.8129 (pt0) cc_final: 0.7847 (pm20) REVERT: A 96 MET cc_start: 0.3214 (OUTLIER) cc_final: 0.1751 (tpp) REVERT: B 83 LEU cc_start: 0.5638 (OUTLIER) cc_final: 0.5332 (mm) REVERT: B 96 MET cc_start: 0.3619 (ptt) cc_final: 0.2651 (mtp) REVERT: B 182 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: B 197 ASP cc_start: 0.8348 (OUTLIER) cc_final: 0.8014 (m-30) REVERT: C 35 GLU cc_start: 0.8250 (pt0) cc_final: 0.7958 (pm20) REVERT: C 55 MET cc_start: 0.8940 (mtp) cc_final: 0.7875 (mtp) REVERT: C 57 ASN cc_start: 0.8097 (m-40) cc_final: 0.7799 (m-40) REVERT: C 83 LEU cc_start: 0.5910 (OUTLIER) cc_final: 0.5577 (mm) REVERT: D 53 ASN cc_start: 0.8526 (m-40) cc_final: 0.8246 (m110) REVERT: E 18 ARG cc_start: 0.7850 (mtm-85) cc_final: 0.7615 (mtm-85) REVERT: E 83 LEU cc_start: 0.6204 (OUTLIER) cc_final: 0.5974 (mm) REVERT: E 96 MET cc_start: 0.3189 (ptt) cc_final: 0.2927 (ptm) REVERT: E 197 ASP cc_start: 0.8107 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: F 10 MET cc_start: 0.6053 (mmm) cc_final: 0.5820 (mmm) REVERT: F 35 GLU cc_start: 0.8130 (pt0) cc_final: 0.7862 (pm20) REVERT: F 96 MET cc_start: 0.3234 (OUTLIER) cc_final: 0.1760 (tpp) REVERT: G 83 LEU cc_start: 0.5615 (OUTLIER) cc_final: 0.5305 (mm) REVERT: G 96 MET cc_start: 0.3614 (ptt) cc_final: 0.3094 (pmm) REVERT: G 182 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8093 (mttm) REVERT: G 197 ASP cc_start: 0.8355 (OUTLIER) cc_final: 0.8019 (m-30) REVERT: H 35 GLU cc_start: 0.8289 (pt0) cc_final: 0.8012 (pm20) REVERT: H 55 MET cc_start: 0.8932 (mtp) cc_final: 0.7872 (mtp) REVERT: H 57 ASN cc_start: 0.8095 (m-40) cc_final: 0.7801 (m-40) REVERT: H 83 LEU cc_start: 0.5931 (OUTLIER) cc_final: 0.5587 (mm) REVERT: I 53 ASN cc_start: 0.8519 (m-40) cc_final: 0.8244 (m110) REVERT: J 35 GLU cc_start: 0.8080 (pt0) cc_final: 0.7784 (pt0) REVERT: J 83 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5974 (mm) REVERT: J 96 MET cc_start: 0.3189 (ptt) cc_final: 0.2931 (ptm) REVERT: J 197 ASP cc_start: 0.8108 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: K 10 MET cc_start: 0.6052 (mmm) cc_final: 0.5821 (mmm) REVERT: K 96 MET cc_start: 0.3225 (OUTLIER) cc_final: 0.1761 (tpp) REVERT: L 83 LEU cc_start: 0.5623 (OUTLIER) cc_final: 0.5316 (mm) REVERT: L 96 MET cc_start: 0.3607 (ptt) cc_final: 0.3088 (pmm) REVERT: L 182 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8098 (mttm) REVERT: L 197 ASP cc_start: 0.8350 (OUTLIER) cc_final: 0.8018 (m-30) REVERT: M 35 GLU cc_start: 0.8284 (pt0) cc_final: 0.8010 (pm20) REVERT: M 55 MET cc_start: 0.8923 (mtp) cc_final: 0.7859 (mtp) REVERT: M 57 ASN cc_start: 0.8098 (m-40) cc_final: 0.7807 (m-40) REVERT: M 83 LEU cc_start: 0.5930 (OUTLIER) cc_final: 0.5584 (mm) REVERT: N 53 ASN cc_start: 0.8529 (m-40) cc_final: 0.8255 (m110) REVERT: O 35 GLU cc_start: 0.8081 (pt0) cc_final: 0.7820 (pt0) REVERT: O 83 LEU cc_start: 0.6211 (OUTLIER) cc_final: 0.5983 (mm) REVERT: O 96 MET cc_start: 0.3185 (ptt) cc_final: 0.2925 (ptm) REVERT: O 197 ASP cc_start: 0.8106 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: P 10 MET cc_start: 0.6055 (mmm) cc_final: 0.5827 (mmm) REVERT: P 35 GLU cc_start: 0.8127 (pt0) cc_final: 0.7847 (pm20) REVERT: P 96 MET cc_start: 0.3230 (OUTLIER) cc_final: 0.1761 (tpp) REVERT: Q 83 LEU cc_start: 0.5629 (OUTLIER) cc_final: 0.5327 (mm) REVERT: Q 96 MET cc_start: 0.3618 (ptt) cc_final: 0.2661 (mtp) REVERT: Q 182 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8090 (mttm) REVERT: Q 197 ASP cc_start: 0.8348 (OUTLIER) cc_final: 0.8017 (m-30) REVERT: R 35 GLU cc_start: 0.8250 (pt0) cc_final: 0.7953 (pm20) REVERT: R 55 MET cc_start: 0.8948 (mtp) cc_final: 0.7887 (mtp) REVERT: R 57 ASN cc_start: 0.8095 (m-40) cc_final: 0.7801 (m-40) REVERT: R 83 LEU cc_start: 0.5914 (OUTLIER) cc_final: 0.5583 (mm) REVERT: S 53 ASN cc_start: 0.8524 (m-40) cc_final: 0.8250 (m110) REVERT: T 35 GLU cc_start: 0.8071 (pt0) cc_final: 0.7806 (pt0) REVERT: T 83 LEU cc_start: 0.6204 (OUTLIER) cc_final: 0.5973 (mm) REVERT: T 96 MET cc_start: 0.3201 (ptt) cc_final: 0.2939 (ptm) REVERT: T 197 ASP cc_start: 0.8058 (OUTLIER) cc_final: 0.7522 (m-30) REVERT: U 10 MET cc_start: 0.6072 (mmm) cc_final: 0.5847 (mmm) REVERT: U 96 MET cc_start: 0.3209 (OUTLIER) cc_final: 0.1745 (tpp) REVERT: V 83 LEU cc_start: 0.5634 (OUTLIER) cc_final: 0.5328 (mm) REVERT: V 96 MET cc_start: 0.3615 (ptt) cc_final: 0.2645 (mtp) REVERT: V 182 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: V 197 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.8013 (m-30) REVERT: W 35 GLU cc_start: 0.8249 (pt0) cc_final: 0.7958 (pm20) REVERT: W 55 MET cc_start: 0.8939 (mtp) cc_final: 0.7872 (mtp) REVERT: W 57 ASN cc_start: 0.8094 (m-40) cc_final: 0.7800 (m-40) REVERT: W 83 LEU cc_start: 0.5908 (OUTLIER) cc_final: 0.5576 (mm) REVERT: X 53 ASN cc_start: 0.8525 (m-40) cc_final: 0.8247 (m110) REVERT: Y 18 ARG cc_start: 0.7808 (mtm-85) cc_final: 0.7569 (mtm-85) REVERT: Y 83 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5977 (mm) REVERT: Y 96 MET cc_start: 0.3190 (ptt) cc_final: 0.2930 (ptm) REVERT: Y 197 ASP cc_start: 0.8107 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: Z 10 MET cc_start: 0.6054 (mmm) cc_final: 0.5819 (mmm) REVERT: Z 35 GLU cc_start: 0.8131 (pt0) cc_final: 0.7860 (pm20) REVERT: Z 96 MET cc_start: 0.3225 (OUTLIER) cc_final: 0.1751 (tpp) REVERT: 0 83 LEU cc_start: 0.5617 (OUTLIER) cc_final: 0.5306 (mm) REVERT: 0 96 MET cc_start: 0.3616 (ptt) cc_final: 0.2647 (mtp) REVERT: 0 182 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8093 (mttm) REVERT: 0 197 ASP cc_start: 0.8353 (OUTLIER) cc_final: 0.8019 (m-30) REVERT: 1 35 GLU cc_start: 0.8294 (pt0) cc_final: 0.8018 (pm20) REVERT: 1 55 MET cc_start: 0.8934 (mtp) cc_final: 0.7872 (mtp) REVERT: 1 57 ASN cc_start: 0.8095 (m-40) cc_final: 0.7800 (m-40) REVERT: 1 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5580 (mm) REVERT: 2 53 ASN cc_start: 0.8517 (m-40) cc_final: 0.8241 (m110) REVERT: 3 83 LEU cc_start: 0.6206 (OUTLIER) cc_final: 0.5976 (mm) REVERT: 3 96 MET cc_start: 0.3192 (ptt) cc_final: 0.2941 (ptm) REVERT: 3 197 ASP cc_start: 0.8108 (OUTLIER) cc_final: 0.7562 (m-30) REVERT: 4 10 MET cc_start: 0.6051 (mmm) cc_final: 0.5822 (mmm) REVERT: 4 96 MET cc_start: 0.3223 (OUTLIER) cc_final: 0.1755 (tpp) REVERT: 5 83 LEU cc_start: 0.5623 (OUTLIER) cc_final: 0.5316 (mm) REVERT: 5 96 MET cc_start: 0.3604 (ptt) cc_final: 0.2645 (mtp) REVERT: 5 182 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8097 (mttm) REVERT: 5 197 ASP cc_start: 0.8351 (OUTLIER) cc_final: 0.8018 (m-30) REVERT: 6 35 GLU cc_start: 0.8280 (pt0) cc_final: 0.8003 (pm20) REVERT: 6 55 MET cc_start: 0.8924 (mtp) cc_final: 0.7816 (mtp) REVERT: 6 57 ASN cc_start: 0.8101 (m-40) cc_final: 0.7807 (m-40) REVERT: 6 83 LEU cc_start: 0.5929 (OUTLIER) cc_final: 0.5584 (mm) REVERT: 7 53 ASN cc_start: 0.8529 (m-40) cc_final: 0.8254 (m110) REVERT: 8 35 GLU cc_start: 0.8080 (pt0) cc_final: 0.7821 (pt0) REVERT: 8 83 LEU cc_start: 0.6213 (OUTLIER) cc_final: 0.5984 (mm) REVERT: 8 96 MET cc_start: 0.3187 (ptt) cc_final: 0.2928 (ptm) REVERT: 8 197 ASP cc_start: 0.8110 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: 9 10 MET cc_start: 0.6054 (mmm) cc_final: 0.5827 (mmm) REVERT: 9 35 GLU cc_start: 0.8123 (pt0) cc_final: 0.7852 (pm20) REVERT: 9 96 MET cc_start: 0.3223 (OUTLIER) cc_final: 0.1755 (tpp) REVERT: a 83 LEU cc_start: 0.5628 (OUTLIER) cc_final: 0.5327 (mm) REVERT: a 96 MET cc_start: 0.3614 (ptt) cc_final: 0.2655 (mtp) REVERT: a 182 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8092 (mttm) REVERT: a 197 ASP cc_start: 0.8346 (OUTLIER) cc_final: 0.8014 (m-30) REVERT: b 35 GLU cc_start: 0.8250 (pt0) cc_final: 0.7953 (pm20) REVERT: b 55 MET cc_start: 0.8948 (mtp) cc_final: 0.7887 (mtp) REVERT: b 57 ASN cc_start: 0.8096 (m-40) cc_final: 0.7802 (m-40) REVERT: b 83 LEU cc_start: 0.5913 (OUTLIER) cc_final: 0.5582 (mm) REVERT: c 53 ASN cc_start: 0.8524 (m-40) cc_final: 0.8249 (m110) REVERT: d 35 GLU cc_start: 0.8071 (pt0) cc_final: 0.7806 (pt0) REVERT: d 83 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5974 (mm) REVERT: d 96 MET cc_start: 0.3202 (ptt) cc_final: 0.2940 (ptm) REVERT: d 197 ASP cc_start: 0.8108 (OUTLIER) cc_final: 0.7559 (m-30) REVERT: e 10 MET cc_start: 0.6072 (mmm) cc_final: 0.5846 (mmm) REVERT: e 35 GLU cc_start: 0.8131 (pt0) cc_final: 0.7849 (pm20) REVERT: e 96 MET cc_start: 0.3212 (OUTLIER) cc_final: 0.1751 (tpp) REVERT: f 83 LEU cc_start: 0.5634 (OUTLIER) cc_final: 0.5330 (mm) REVERT: f 96 MET cc_start: 0.3618 (ptt) cc_final: 0.2653 (mtp) REVERT: f 182 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: f 197 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.8013 (m-30) REVERT: g 35 GLU cc_start: 0.8250 (pt0) cc_final: 0.7959 (pm20) REVERT: g 55 MET cc_start: 0.8939 (mtp) cc_final: 0.7875 (mtp) REVERT: g 57 ASN cc_start: 0.8093 (m-40) cc_final: 0.7799 (m-40) REVERT: g 83 LEU cc_start: 0.5912 (OUTLIER) cc_final: 0.5580 (mm) REVERT: h 53 ASN cc_start: 0.8525 (m-40) cc_final: 0.8247 (m110) REVERT: i 18 ARG cc_start: 0.7813 (mtm-85) cc_final: 0.7574 (mtm-85) REVERT: i 83 LEU cc_start: 0.6203 (OUTLIER) cc_final: 0.5974 (mm) REVERT: i 96 MET cc_start: 0.3189 (ptt) cc_final: 0.2926 (ptm) REVERT: i 185 MET cc_start: 0.8668 (mtt) cc_final: 0.8462 (mtt) REVERT: i 197 ASP cc_start: 0.8105 (OUTLIER) cc_final: 0.7560 (m-30) REVERT: j 10 MET cc_start: 0.6055 (mmm) cc_final: 0.5818 (mmm) REVERT: j 35 GLU cc_start: 0.8130 (pt0) cc_final: 0.7858 (pm20) REVERT: j 96 MET cc_start: 0.3228 (OUTLIER) cc_final: 0.1756 (tpp) REVERT: k 83 LEU cc_start: 0.5617 (OUTLIER) cc_final: 0.5307 (mm) REVERT: k 96 MET cc_start: 0.3621 (ptt) cc_final: 0.2657 (mtp) REVERT: k 182 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8092 (mttm) REVERT: k 197 ASP cc_start: 0.8351 (OUTLIER) cc_final: 0.8020 (m-30) REVERT: l 35 GLU cc_start: 0.8294 (pt0) cc_final: 0.8018 (pm20) REVERT: l 55 MET cc_start: 0.8934 (mtp) cc_final: 0.7872 (mtp) REVERT: l 57 ASN cc_start: 0.8095 (m-40) cc_final: 0.7800 (m-40) REVERT: l 83 LEU cc_start: 0.5930 (OUTLIER) cc_final: 0.5585 (mm) REVERT: m 53 ASN cc_start: 0.8516 (m-40) cc_final: 0.8240 (m110) REVERT: n 83 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5976 (mm) REVERT: n 96 MET cc_start: 0.3191 (ptt) cc_final: 0.2941 (ptm) REVERT: n 197 ASP cc_start: 0.8110 (OUTLIER) cc_final: 0.7564 (m-30) REVERT: o 10 MET cc_start: 0.6052 (mmm) cc_final: 0.5822 (mmm) REVERT: o 96 MET cc_start: 0.3225 (OUTLIER) cc_final: 0.1767 (tpp) REVERT: p 83 LEU cc_start: 0.5622 (OUTLIER) cc_final: 0.5316 (mm) REVERT: p 96 MET cc_start: 0.3609 (ptt) cc_final: 0.3090 (pmm) REVERT: p 182 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.8100 (mttm) REVERT: p 197 ASP cc_start: 0.8352 (OUTLIER) cc_final: 0.8018 (m-30) REVERT: q 35 GLU cc_start: 0.8281 (pt0) cc_final: 0.8004 (pm20) REVERT: q 55 MET cc_start: 0.8923 (mtp) cc_final: 0.7816 (mtp) REVERT: q 57 ASN cc_start: 0.8098 (m-40) cc_final: 0.7807 (m-40) REVERT: q 83 LEU cc_start: 0.5931 (OUTLIER) cc_final: 0.5586 (mm) REVERT: r 53 ASN cc_start: 0.8528 (m-40) cc_final: 0.8254 (m110) REVERT: s 35 GLU cc_start: 0.8080 (pt0) cc_final: 0.7819 (pt0) REVERT: s 83 LEU cc_start: 0.6211 (OUTLIER) cc_final: 0.5983 (mm) REVERT: s 96 MET cc_start: 0.3186 (ptt) cc_final: 0.2925 (ptm) REVERT: s 197 ASP cc_start: 0.8109 (OUTLIER) cc_final: 0.7559 (m-30) REVERT: t 10 MET cc_start: 0.6054 (mmm) cc_final: 0.5826 (mmm) REVERT: t 96 MET cc_start: 0.3226 (OUTLIER) cc_final: 0.1760 (tpp) REVERT: u 83 LEU cc_start: 0.5628 (OUTLIER) cc_final: 0.5326 (mm) REVERT: u 96 MET cc_start: 0.3620 (ptt) cc_final: 0.2665 (mtp) REVERT: u 182 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8096 (mttm) REVERT: u 197 ASP cc_start: 0.8351 (OUTLIER) cc_final: 0.8017 (m-30) REVERT: v 35 GLU cc_start: 0.8250 (pt0) cc_final: 0.7953 (pm20) REVERT: v 55 MET cc_start: 0.8948 (mtp) cc_final: 0.7888 (mtp) REVERT: v 57 ASN cc_start: 0.8095 (m-40) cc_final: 0.7802 (m-40) REVERT: v 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5586 (mm) REVERT: w 53 ASN cc_start: 0.8524 (m-40) cc_final: 0.8249 (m110) REVERT: x 35 GLU cc_start: 0.8071 (pt0) cc_final: 0.7808 (pt0) REVERT: x 83 LEU cc_start: 0.6204 (OUTLIER) cc_final: 0.5973 (mm) REVERT: x 96 MET cc_start: 0.3203 (ptt) cc_final: 0.2940 (ptm) REVERT: x 197 ASP cc_start: 0.8107 (OUTLIER) cc_final: 0.7558 (m-30) outliers start: 334 outliers final: 115 residues processed: 1896 average time/residue: 2.2473 time to fit residues: 5491.3271 Evaluate side-chains 1844 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1645 time to evaluate : 8.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 ARG Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 162 ARG Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 18 ARG Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 162 ARG Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 16 SER Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 162 ARG Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 162 ARG Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 18 ARG Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 162 ARG Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 162 ARG Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 16 SER Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 162 ARG Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 162 ARG Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 162 ARG Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 162 ARG Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 162 ARG Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 162 ARG Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 10.0000 chunk 902 optimal weight: 6.9990 chunk 623 optimal weight: 20.0000 chunk 132 optimal weight: 6.9990 chunk 573 optimal weight: 6.9990 chunk 806 optimal weight: 8.9990 chunk 1205 optimal weight: 10.0000 chunk 1275 optimal weight: 9.9990 chunk 629 optimal weight: 5.9990 chunk 1142 optimal weight: 8.9990 chunk 343 optimal weight: 10.0000 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN A 179 GLN B 57 ASN C 74 ASN D 21 ASN D 179 GLN F 21 ASN F 57 ASN F 179 GLN G 57 ASN H 74 ASN I 179 GLN K 57 ASN K 179 GLN L 57 ASN M 74 ASN N 179 GLN P 57 ASN P 179 GLN Q 57 ASN ** R 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 74 ASN S 179 GLN U 57 ASN U 179 GLN V 57 ASN W 74 ASN X 21 ASN X 179 GLN Z 57 ASN Z 179 GLN 0 57 ASN 1 74 ASN 2 179 GLN 4 57 ASN 4 179 GLN 5 57 ASN 6 74 ASN 7 179 GLN 9 57 ASN 9 179 GLN a 57 ASN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 74 ASN c 179 GLN e 57 ASN e 179 GLN f 57 ASN g 74 ASN h 21 ASN h 179 GLN j 57 ASN j 179 GLN k 57 ASN l 74 ASN m 179 GLN o 57 ASN o 179 GLN p 57 ASN q 74 ASN r 179 GLN t 57 ASN t 179 GLN u 57 ASN ** v 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 74 ASN w 179 GLN w 183 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.4424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.034 0.987 110460 Z= 2.141 Angle : 1.904 46.392 151620 Z= 0.699 Chirality : 0.156 2.838 16920 Planarity : 0.007 0.068 18840 Dihedral : 18.719 96.456 19224 Min Nonbonded Distance : 1.739 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 2.63 % Allowed : 13.43 % Favored : 83.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.29 % 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: 0.74 (0.07), residues: 13140 helix: 1.05 (0.05), residues: 8520 sheet: -0.02 (0.21), residues: 540 loop : -0.46 (0.08), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP F 184 HIS 0.004 0.001 HIS X 62 PHE 0.020 0.004 PHE E 168 TYR 0.011 0.002 TYR 2 169 ARG 0.013 0.001 ARG F 18 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1927 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1629 time to evaluate : 8.720 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: A 10 MET cc_start: 0.6039 (mmm) cc_final: 0.5737 (mmm) REVERT: A 35 GLU cc_start: 0.8166 (pt0) cc_final: 0.7917 (pm20) REVERT: A 96 MET cc_start: 0.3073 (OUTLIER) cc_final: 0.1427 (tpp) REVERT: B 83 LEU cc_start: 0.5757 (OUTLIER) cc_final: 0.5436 (mm) REVERT: B 96 MET cc_start: 0.3500 (ptt) cc_final: 0.2569 (mtp) REVERT: B 182 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.8097 (mttm) REVERT: B 197 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8058 (m-30) REVERT: C 35 GLU cc_start: 0.8265 (pt0) cc_final: 0.8014 (pm20) REVERT: C 55 MET cc_start: 0.8966 (mtp) cc_final: 0.7846 (mtp) REVERT: C 57 ASN cc_start: 0.8130 (m-40) cc_final: 0.7852 (m-40) REVERT: C 83 LEU cc_start: 0.6011 (OUTLIER) cc_final: 0.5772 (tm) REVERT: C 162 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7530 (ppp-140) REVERT: D 53 ASN cc_start: 0.8544 (m-40) cc_final: 0.8269 (m110) REVERT: D 132 ARG cc_start: 0.7061 (ttm110) cc_final: 0.6846 (mtm110) REVERT: E 197 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: F 10 MET cc_start: 0.6042 (mmm) cc_final: 0.5766 (mmm) REVERT: F 35 GLU cc_start: 0.8171 (pt0) cc_final: 0.7923 (pm20) REVERT: F 96 MET cc_start: 0.2851 (OUTLIER) cc_final: 0.1364 (tpp) REVERT: G 83 LEU cc_start: 0.5737 (OUTLIER) cc_final: 0.5434 (mm) REVERT: G 96 MET cc_start: 0.3501 (ptt) cc_final: 0.2571 (mtp) REVERT: G 182 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8072 (mttm) REVERT: G 197 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8071 (m-30) REVERT: H 35 GLU cc_start: 0.8233 (pt0) cc_final: 0.7996 (pm20) REVERT: H 55 MET cc_start: 0.8963 (mtp) cc_final: 0.7838 (mtp) REVERT: H 57 ASN cc_start: 0.8128 (m-40) cc_final: 0.7847 (m-40) REVERT: H 83 LEU cc_start: 0.6028 (OUTLIER) cc_final: 0.5779 (tm) REVERT: H 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7527 (ppp-140) REVERT: I 53 ASN cc_start: 0.8545 (m-40) cc_final: 0.8264 (m110) REVERT: I 132 ARG cc_start: 0.7061 (ttm110) cc_final: 0.6847 (mtm110) REVERT: J 197 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7597 (m-30) REVERT: K 10 MET cc_start: 0.6025 (mmm) cc_final: 0.5716 (mmm) REVERT: K 35 GLU cc_start: 0.8165 (pt0) cc_final: 0.7922 (pm20) REVERT: K 96 MET cc_start: 0.2874 (OUTLIER) cc_final: 0.1384 (tpp) REVERT: L 83 LEU cc_start: 0.5647 (OUTLIER) cc_final: 0.5349 (mm) REVERT: L 96 MET cc_start: 0.3491 (ptt) cc_final: 0.2561 (mtp) REVERT: L 182 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8096 (mttm) REVERT: L 197 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8066 (m-30) REVERT: M 35 GLU cc_start: 0.8229 (pt0) cc_final: 0.7991 (pm20) REVERT: M 55 MET cc_start: 0.8960 (mtp) cc_final: 0.7835 (mtp) REVERT: M 57 ASN cc_start: 0.8126 (m-40) cc_final: 0.7841 (m-40) REVERT: M 83 LEU cc_start: 0.6025 (OUTLIER) cc_final: 0.5776 (tm) REVERT: M 162 ARG cc_start: 0.7785 (OUTLIER) cc_final: 0.7518 (ppp-140) REVERT: N 53 ASN cc_start: 0.8555 (m-40) cc_final: 0.8276 (m110) REVERT: N 132 ARG cc_start: 0.7060 (ttm110) cc_final: 0.6843 (mtm110) REVERT: O 197 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: P 10 MET cc_start: 0.6021 (mmm) cc_final: 0.5744 (mmm) REVERT: P 35 GLU cc_start: 0.8162 (pt0) cc_final: 0.7920 (pm20) REVERT: P 96 MET cc_start: 0.3087 (OUTLIER) cc_final: 0.1436 (tpp) REVERT: Q 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5354 (mm) REVERT: Q 96 MET cc_start: 0.3516 (ptt) cc_final: 0.2570 (mtp) REVERT: Q 182 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: Q 197 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8069 (m-30) REVERT: R 35 GLU cc_start: 0.8265 (pt0) cc_final: 0.7996 (pm20) REVERT: R 55 MET cc_start: 0.8972 (mtp) cc_final: 0.7855 (mtp) REVERT: R 57 ASN cc_start: 0.8132 (m-40) cc_final: 0.7853 (m-40) REVERT: R 83 LEU cc_start: 0.6022 (OUTLIER) cc_final: 0.5781 (tm) REVERT: R 162 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7529 (ppp-140) REVERT: S 53 ASN cc_start: 0.8546 (m-40) cc_final: 0.8270 (m110) REVERT: S 132 ARG cc_start: 0.7065 (ttm110) cc_final: 0.6848 (mtm110) REVERT: T 197 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: U 10 MET cc_start: 0.6040 (mmm) cc_final: 0.5735 (mmm) REVERT: U 35 GLU cc_start: 0.8165 (pt0) cc_final: 0.7915 (pm20) REVERT: U 96 MET cc_start: 0.2840 (OUTLIER) cc_final: 0.1374 (tpp) REVERT: V 83 LEU cc_start: 0.5756 (OUTLIER) cc_final: 0.5443 (mm) REVERT: V 96 MET cc_start: 0.3499 (ptt) cc_final: 0.2562 (mtp) REVERT: V 182 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8091 (mttm) REVERT: V 197 ASP cc_start: 0.8384 (OUTLIER) cc_final: 0.8066 (m-30) REVERT: W 35 GLU cc_start: 0.8265 (pt0) cc_final: 0.8016 (pm20) REVERT: W 55 MET cc_start: 0.8967 (mtp) cc_final: 0.7839 (mtp) REVERT: W 57 ASN cc_start: 0.8126 (m-40) cc_final: 0.7845 (m-40) REVERT: W 83 LEU cc_start: 0.6009 (OUTLIER) cc_final: 0.5772 (tm) REVERT: W 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7530 (ppp-140) REVERT: X 53 ASN cc_start: 0.8544 (m-40) cc_final: 0.8268 (m110) REVERT: Y 197 ASP cc_start: 0.8152 (OUTLIER) cc_final: 0.7597 (m-30) REVERT: Z 10 MET cc_start: 0.6043 (mmm) cc_final: 0.5764 (mmm) REVERT: Z 35 GLU cc_start: 0.8171 (pt0) cc_final: 0.7923 (pm20) REVERT: Z 96 MET cc_start: 0.2838 (OUTLIER) cc_final: 0.1354 (tpp) REVERT: 0 83 LEU cc_start: 0.5737 (OUTLIER) cc_final: 0.5433 (mm) REVERT: 0 96 MET cc_start: 0.3497 (ptt) cc_final: 0.2557 (mtp) REVERT: 0 182 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8093 (mttm) REVERT: 0 197 ASP cc_start: 0.8387 (OUTLIER) cc_final: 0.8068 (m-30) REVERT: 1 35 GLU cc_start: 0.8233 (pt0) cc_final: 0.7994 (pm20) REVERT: 1 55 MET cc_start: 0.8964 (mtp) cc_final: 0.7849 (mtp) REVERT: 1 57 ASN cc_start: 0.8127 (m-40) cc_final: 0.7846 (m-40) REVERT: 1 83 LEU cc_start: 0.6024 (OUTLIER) cc_final: 0.5779 (tm) REVERT: 1 162 ARG cc_start: 0.7783 (OUTLIER) cc_final: 0.7532 (ppp-140) REVERT: 2 53 ASN cc_start: 0.8542 (m-40) cc_final: 0.8337 (m110) REVERT: 2 132 ARG cc_start: 0.7057 (ttm110) cc_final: 0.6840 (mtm110) REVERT: 3 13 GLN cc_start: 0.5928 (tt0) cc_final: 0.5546 (pt0) REVERT: 3 197 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: 4 10 MET cc_start: 0.6025 (mmm) cc_final: 0.5718 (mmm) REVERT: 4 35 GLU cc_start: 0.8165 (pt0) cc_final: 0.7920 (pm20) REVERT: 4 96 MET cc_start: 0.2869 (OUTLIER) cc_final: 0.1376 (tpp) REVERT: 5 83 LEU cc_start: 0.5664 (OUTLIER) cc_final: 0.5344 (mm) REVERT: 5 96 MET cc_start: 0.3486 (ptt) cc_final: 0.2553 (mtp) REVERT: 5 182 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8097 (mttm) REVERT: 5 197 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8056 (m-30) REVERT: 6 35 GLU cc_start: 0.8229 (pt0) cc_final: 0.7991 (pm20) REVERT: 6 55 MET cc_start: 0.8959 (mtp) cc_final: 0.7840 (mtp) REVERT: 6 57 ASN cc_start: 0.8126 (m-40) cc_final: 0.7843 (m-40) REVERT: 6 83 LEU cc_start: 0.6022 (OUTLIER) cc_final: 0.5774 (tm) REVERT: 6 162 ARG cc_start: 0.7779 (OUTLIER) cc_final: 0.7512 (ppp-140) REVERT: 7 53 ASN cc_start: 0.8555 (m-40) cc_final: 0.8277 (m110) REVERT: 7 132 ARG cc_start: 0.7063 (ttm110) cc_final: 0.6847 (mtm110) REVERT: 8 197 ASP cc_start: 0.8152 (OUTLIER) cc_final: 0.7595 (m-30) REVERT: 9 10 MET cc_start: 0.6021 (mmm) cc_final: 0.5745 (mmm) REVERT: 9 35 GLU cc_start: 0.8161 (pt0) cc_final: 0.7922 (pm20) REVERT: 9 96 MET cc_start: 0.2857 (OUTLIER) cc_final: 0.1379 (tpp) REVERT: a 83 LEU cc_start: 0.5675 (OUTLIER) cc_final: 0.5355 (mm) REVERT: a 96 MET cc_start: 0.3513 (ptt) cc_final: 0.2564 (mtp) REVERT: a 182 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: a 197 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8068 (m-30) REVERT: b 35 GLU cc_start: 0.8266 (pt0) cc_final: 0.8007 (pm20) REVERT: b 55 MET cc_start: 0.8972 (mtp) cc_final: 0.7856 (mtp) REVERT: b 57 ASN cc_start: 0.8134 (m-40) cc_final: 0.7854 (m-40) REVERT: b 83 LEU cc_start: 0.6022 (OUTLIER) cc_final: 0.5779 (tm) REVERT: b 162 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7528 (ppp-140) REVERT: c 53 ASN cc_start: 0.8545 (m-40) cc_final: 0.8269 (m110) REVERT: c 132 ARG cc_start: 0.7064 (ttm110) cc_final: 0.6847 (mtm110) REVERT: d 197 ASP cc_start: 0.8152 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: e 10 MET cc_start: 0.6040 (mmm) cc_final: 0.5734 (mmm) REVERT: e 35 GLU cc_start: 0.8168 (pt0) cc_final: 0.7918 (pm20) REVERT: e 96 MET cc_start: 0.2844 (OUTLIER) cc_final: 0.1379 (tpp) REVERT: f 83 LEU cc_start: 0.5756 (OUTLIER) cc_final: 0.5435 (mm) REVERT: f 96 MET cc_start: 0.3502 (ptt) cc_final: 0.2569 (mtp) REVERT: f 182 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.8096 (mttm) REVERT: f 197 ASP cc_start: 0.8383 (OUTLIER) cc_final: 0.8065 (m-30) REVERT: g 35 GLU cc_start: 0.8266 (pt0) cc_final: 0.8016 (pm20) REVERT: g 55 MET cc_start: 0.8966 (mtp) cc_final: 0.7846 (mtp) REVERT: g 57 ASN cc_start: 0.8127 (m-40) cc_final: 0.7848 (m-40) REVERT: g 83 LEU cc_start: 0.6012 (OUTLIER) cc_final: 0.5776 (tm) REVERT: g 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7516 (ppp-140) REVERT: h 53 ASN cc_start: 0.8544 (m-40) cc_final: 0.8270 (m110) REVERT: h 132 ARG cc_start: 0.7061 (ttm110) cc_final: 0.6848 (mtm110) REVERT: i 197 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: j 10 MET cc_start: 0.6043 (mmm) cc_final: 0.5762 (mmm) REVERT: j 35 GLU cc_start: 0.8170 (pt0) cc_final: 0.7922 (pm20) REVERT: j 96 MET cc_start: 0.2842 (OUTLIER) cc_final: 0.1362 (tpp) REVERT: k 83 LEU cc_start: 0.5736 (OUTLIER) cc_final: 0.5433 (mm) REVERT: k 96 MET cc_start: 0.3503 (ptt) cc_final: 0.2567 (mtp) REVERT: k 182 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8102 (mttm) REVERT: k 197 ASP cc_start: 0.8387 (OUTLIER) cc_final: 0.8067 (m-30) REVERT: l 35 GLU cc_start: 0.8232 (pt0) cc_final: 0.7992 (pm20) REVERT: l 55 MET cc_start: 0.8963 (mtp) cc_final: 0.7844 (mtp) REVERT: l 57 ASN cc_start: 0.8128 (m-40) cc_final: 0.7847 (m-40) REVERT: l 83 LEU cc_start: 0.6028 (OUTLIER) cc_final: 0.5785 (tm) REVERT: l 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7531 (ppp-140) REVERT: m 53 ASN cc_start: 0.8543 (m-40) cc_final: 0.8266 (m110) REVERT: m 132 ARG cc_start: 0.7061 (ttm110) cc_final: 0.6845 (mtm110) REVERT: n 197 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: o 10 MET cc_start: 0.6025 (mmm) cc_final: 0.5717 (mmm) REVERT: o 35 GLU cc_start: 0.8164 (pt0) cc_final: 0.7921 (pm20) REVERT: o 96 MET cc_start: 0.2874 (OUTLIER) cc_final: 0.1383 (tpp) REVERT: p 83 LEU cc_start: 0.5663 (OUTLIER) cc_final: 0.5351 (mm) REVERT: p 96 MET cc_start: 0.3494 (ptt) cc_final: 0.2564 (mtp) REVERT: p 182 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8103 (mttm) REVERT: p 197 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8069 (m-30) REVERT: q 35 GLU cc_start: 0.8236 (pt0) cc_final: 0.8002 (pm20) REVERT: q 55 MET cc_start: 0.8960 (mtp) cc_final: 0.7839 (mtp) REVERT: q 57 ASN cc_start: 0.8126 (m-40) cc_final: 0.7842 (m-40) REVERT: q 83 LEU cc_start: 0.6026 (OUTLIER) cc_final: 0.5776 (tm) REVERT: q 162 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7519 (ppp-140) REVERT: r 53 ASN cc_start: 0.8555 (m-40) cc_final: 0.8277 (m110) REVERT: r 132 ARG cc_start: 0.7065 (ttm110) cc_final: 0.6864 (mtm110) REVERT: s 197 ASP cc_start: 0.8151 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: t 10 MET cc_start: 0.6021 (mmm) cc_final: 0.5746 (mmm) REVERT: t 35 GLU cc_start: 0.8160 (pt0) cc_final: 0.7921 (pm20) REVERT: t 96 MET cc_start: 0.2860 (OUTLIER) cc_final: 0.1384 (tpp) REVERT: u 83 LEU cc_start: 0.5675 (OUTLIER) cc_final: 0.5355 (mm) REVERT: u 96 MET cc_start: 0.3518 (ptt) cc_final: 0.2573 (mtp) REVERT: u 182 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.8104 (mttm) REVERT: u 197 ASP cc_start: 0.8373 (OUTLIER) cc_final: 0.8068 (m-30) REVERT: v 35 GLU cc_start: 0.8266 (pt0) cc_final: 0.7997 (pm20) REVERT: v 55 MET cc_start: 0.8973 (mtp) cc_final: 0.7848 (mtp) REVERT: v 57 ASN cc_start: 0.8133 (m-40) cc_final: 0.7854 (m-40) REVERT: v 83 LEU cc_start: 0.6025 (OUTLIER) cc_final: 0.5783 (tm) REVERT: v 162 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7531 (ppp-140) REVERT: w 53 ASN cc_start: 0.8545 (m-40) cc_final: 0.8268 (m110) REVERT: w 132 ARG cc_start: 0.7064 (ttm110) cc_final: 0.6849 (mtm110) REVERT: x 197 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7596 (m-30) outliers start: 298 outliers final: 111 residues processed: 1775 average time/residue: 2.2610 time to fit residues: 5164.2005 Evaluate side-chains 1794 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1599 time to evaluate : 8.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 162 ARG Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 25 LYS Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 162 ARG Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 162 ARG Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 162 ARG Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 25 LYS Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 162 ARG Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 162 ARG Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 162 ARG Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 162 ARG Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 162 ARG Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 25 LYS Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 162 ARG Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 162 ARG Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 162 ARG Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 25 LYS Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 20.0000 chunk 724 optimal weight: 8.9990 chunk 18 optimal weight: 20.0000 chunk 950 optimal weight: 7.9990 chunk 526 optimal weight: 0.0970 chunk 1088 optimal weight: 40.0000 chunk 881 optimal weight: 5.9990 chunk 1 optimal weight: 6.9990 chunk 651 optimal weight: 5.9990 chunk 1145 optimal weight: 20.0000 chunk 321 optimal weight: 5.9990 overall best weight: 5.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 21 ASN C 74 ASN F 57 ASN G 57 ASN H 74 ASN K 57 ASN L 57 ASN M 74 ASN P 21 ASN P 57 ASN Q 57 ASN R 21 ASN R 74 ASN ** S 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 ASN V 57 ASN W 21 ASN W 74 ASN Z 57 ASN 0 57 ASN 1 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 8 13 GLN 9 21 ASN 9 57 ASN a 57 ASN b 21 ASN b 74 ASN ** c 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 ASN f 57 ASN g 21 ASN g 74 ASN j 57 ASN k 57 ASN l 74 ASN o 57 ASN p 57 ASN q 74 ASN t 21 ASN t 57 ASN u 57 ASN v 21 ASN v 74 ASN ** w 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 183 ASN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7994 moved from start: 0.4485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.961 110460 Z= 2.123 Angle : 1.802 47.336 151620 Z= 0.654 Chirality : 0.137 1.989 16920 Planarity : 0.006 0.077 18840 Dihedral : 18.756 104.248 19200 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.68 % Favored : 99.32 % Rotamer: Outliers : 2.91 % Allowed : 13.46 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.14 (0.07), residues: 13140 helix: 1.26 (0.05), residues: 8640 sheet: -0.11 (0.21), residues: 540 loop : -0.08 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP j 184 HIS 0.005 0.001 HIS Q 12 PHE 0.015 0.003 PHE E 168 TYR 0.011 0.001 TYR h 169 ARG 0.008 0.001 ARG 4 18 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2009 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1679 time to evaluate : 8.912 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 GLU cc_start: 0.8127 (pt0) cc_final: 0.7884 (pm20) REVERT: A 96 MET cc_start: 0.2801 (OUTLIER) cc_final: 0.1316 (tpp) REVERT: A 187 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7760 (mt-10) REVERT: B 83 LEU cc_start: 0.5636 (OUTLIER) cc_final: 0.5332 (mm) REVERT: B 96 MET cc_start: 0.3397 (ptt) cc_final: 0.2522 (mtp) REVERT: B 182 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8112 (mttm) REVERT: B 197 ASP cc_start: 0.8316 (OUTLIER) cc_final: 0.7982 (m-30) REVERT: C 35 GLU cc_start: 0.8220 (pt0) cc_final: 0.7967 (pm20) REVERT: C 55 MET cc_start: 0.8967 (mtp) cc_final: 0.7799 (mtp) REVERT: C 57 ASN cc_start: 0.8108 (m-40) cc_final: 0.7820 (m-40) REVERT: C 66 MET cc_start: 0.9014 (tpt) cc_final: 0.8813 (tpt) REVERT: C 83 LEU cc_start: 0.6006 (OUTLIER) cc_final: 0.5739 (tm) REVERT: C 162 ARG cc_start: 0.7768 (OUTLIER) cc_final: 0.7518 (ppp-140) REVERT: D 53 ASN cc_start: 0.8516 (m-40) cc_final: 0.8246 (m110) REVERT: D 132 ARG cc_start: 0.7011 (ttm110) cc_final: 0.6774 (mtm110) REVERT: E 154 ARG cc_start: 0.8084 (mtt90) cc_final: 0.7845 (mtt90) REVERT: E 197 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7480 (m-30) REVERT: F 35 GLU cc_start: 0.8141 (pt0) cc_final: 0.7891 (pm20) REVERT: F 96 MET cc_start: 0.2786 (OUTLIER) cc_final: 0.1317 (tpp) REVERT: G 83 LEU cc_start: 0.5625 (OUTLIER) cc_final: 0.5309 (mm) REVERT: G 96 MET cc_start: 0.3408 (ptt) cc_final: 0.2519 (mtp) REVERT: G 182 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8116 (mttm) REVERT: G 197 ASP cc_start: 0.8323 (OUTLIER) cc_final: 0.7988 (m-30) REVERT: H 35 GLU cc_start: 0.8222 (pt0) cc_final: 0.7946 (pm20) REVERT: H 55 MET cc_start: 0.8960 (mtp) cc_final: 0.7783 (mtp) REVERT: H 57 ASN cc_start: 0.8098 (m-40) cc_final: 0.7820 (m-40) REVERT: H 83 LEU cc_start: 0.6013 (OUTLIER) cc_final: 0.5739 (tm) REVERT: H 162 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.7507 (ppp-140) REVERT: I 25 LYS cc_start: 0.6777 (OUTLIER) cc_final: 0.6341 (pptt) REVERT: I 53 ASN cc_start: 0.8517 (m-40) cc_final: 0.8302 (m110) REVERT: I 132 ARG cc_start: 0.7009 (ttm110) cc_final: 0.6770 (mtm110) REVERT: J 96 MET cc_start: 0.2894 (OUTLIER) cc_final: 0.2203 (ptm) REVERT: J 154 ARG cc_start: 0.8085 (mtt90) cc_final: 0.7845 (mtt90) REVERT: J 197 ASP cc_start: 0.8020 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: K 35 GLU cc_start: 0.8142 (pt0) cc_final: 0.7894 (pm20) REVERT: K 96 MET cc_start: 0.2808 (OUTLIER) cc_final: 0.1328 (tpp) REVERT: K 187 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7756 (mt-10) REVERT: L 83 LEU cc_start: 0.5636 (OUTLIER) cc_final: 0.5328 (mm) REVERT: L 96 MET cc_start: 0.3387 (ptt) cc_final: 0.2509 (mtp) REVERT: L 182 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8116 (mttm) REVERT: L 197 ASP cc_start: 0.8322 (OUTLIER) cc_final: 0.7986 (m-30) REVERT: M 35 GLU cc_start: 0.8225 (pt0) cc_final: 0.7955 (pm20) REVERT: M 55 MET cc_start: 0.8951 (mtp) cc_final: 0.7784 (mtp) REVERT: M 57 ASN cc_start: 0.8099 (m-40) cc_final: 0.7820 (m-40) REVERT: M 66 MET cc_start: 0.9020 (tpt) cc_final: 0.8819 (tpt) REVERT: M 83 LEU cc_start: 0.6013 (OUTLIER) cc_final: 0.5740 (tm) REVERT: M 162 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7521 (ppp-140) REVERT: N 53 ASN cc_start: 0.8515 (m-40) cc_final: 0.8304 (m110) REVERT: N 132 ARG cc_start: 0.7013 (ttm110) cc_final: 0.6777 (mtm110) REVERT: O 96 MET cc_start: 0.2891 (OUTLIER) cc_final: 0.2199 (ptm) REVERT: O 197 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: P 35 GLU cc_start: 0.8128 (pt0) cc_final: 0.7885 (pm20) REVERT: P 96 MET cc_start: 0.2812 (OUTLIER) cc_final: 0.1324 (tpp) REVERT: Q 83 LEU cc_start: 0.5644 (OUTLIER) cc_final: 0.5330 (mm) REVERT: Q 96 MET cc_start: 0.3402 (ptt) cc_final: 0.2517 (mtp) REVERT: Q 182 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8116 (mttm) REVERT: Q 197 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: R 35 GLU cc_start: 0.8200 (pt0) cc_final: 0.7950 (pm20) REVERT: R 55 MET cc_start: 0.8967 (mtp) cc_final: 0.7797 (mtp) REVERT: R 57 ASN cc_start: 0.8109 (m-40) cc_final: 0.7824 (m-40) REVERT: R 66 MET cc_start: 0.9015 (tpt) cc_final: 0.8814 (tpt) REVERT: R 83 LEU cc_start: 0.6010 (OUTLIER) cc_final: 0.5734 (tm) REVERT: R 162 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7519 (ppp-140) REVERT: S 53 ASN cc_start: 0.8511 (m-40) cc_final: 0.8300 (m110) REVERT: S 132 ARG cc_start: 0.7014 (ttm110) cc_final: 0.6776 (mtm110) REVERT: T 197 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: U 35 GLU cc_start: 0.8129 (pt0) cc_final: 0.7883 (pm20) REVERT: U 96 MET cc_start: 0.2799 (OUTLIER) cc_final: 0.1316 (tpp) REVERT: U 187 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7758 (mt-10) REVERT: V 83 LEU cc_start: 0.5635 (OUTLIER) cc_final: 0.5329 (mm) REVERT: V 96 MET cc_start: 0.3392 (ptt) cc_final: 0.2512 (mtp) REVERT: V 182 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8111 (mttm) REVERT: V 197 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: W 35 GLU cc_start: 0.8221 (pt0) cc_final: 0.7967 (pm20) REVERT: W 55 MET cc_start: 0.8969 (mtp) cc_final: 0.7797 (mtp) REVERT: W 57 ASN cc_start: 0.8104 (m-40) cc_final: 0.7813 (m-40) REVERT: W 66 MET cc_start: 0.9013 (tpt) cc_final: 0.8813 (tpt) REVERT: W 83 LEU cc_start: 0.6006 (OUTLIER) cc_final: 0.5738 (tm) REVERT: W 162 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7521 (ppp-140) REVERT: X 53 ASN cc_start: 0.8513 (m-40) cc_final: 0.8242 (m110) REVERT: Y 96 MET cc_start: 0.2903 (OUTLIER) cc_final: 0.2213 (ptm) REVERT: Y 197 ASP cc_start: 0.8016 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: Z 35 GLU cc_start: 0.8136 (pt0) cc_final: 0.7898 (pm20) REVERT: Z 96 MET cc_start: 0.2786 (OUTLIER) cc_final: 0.1312 (tpp) REVERT: 0 83 LEU cc_start: 0.5625 (OUTLIER) cc_final: 0.5314 (mm) REVERT: 0 96 MET cc_start: 0.3390 (ptt) cc_final: 0.2510 (mtp) REVERT: 0 182 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8113 (mttm) REVERT: 0 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7986 (m-30) REVERT: 1 35 GLU cc_start: 0.8255 (pt0) cc_final: 0.7982 (pm20) REVERT: 1 55 MET cc_start: 0.8964 (mtp) cc_final: 0.7806 (mtp) REVERT: 1 57 ASN cc_start: 0.8094 (m-40) cc_final: 0.7816 (m-40) REVERT: 1 66 MET cc_start: 0.9012 (tpt) cc_final: 0.8812 (tpt) REVERT: 1 83 LEU cc_start: 0.6011 (OUTLIER) cc_final: 0.5741 (tm) REVERT: 1 162 ARG cc_start: 0.7758 (OUTLIER) cc_final: 0.7505 (ppp-140) REVERT: 2 53 ASN cc_start: 0.8517 (m-40) cc_final: 0.8310 (m110) REVERT: 2 132 ARG cc_start: 0.7007 (ttm110) cc_final: 0.6771 (mtm110) REVERT: 3 35 GLU cc_start: 0.8135 (pt0) cc_final: 0.7867 (pt0) REVERT: 3 96 MET cc_start: 0.2890 (OUTLIER) cc_final: 0.2199 (ptm) REVERT: 3 197 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: 4 35 GLU cc_start: 0.8139 (pt0) cc_final: 0.7893 (pm20) REVERT: 4 96 MET cc_start: 0.2803 (OUTLIER) cc_final: 0.1319 (tpp) REVERT: 4 187 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7759 (mt-10) REVERT: 5 83 LEU cc_start: 0.5632 (OUTLIER) cc_final: 0.5312 (mm) REVERT: 5 96 MET cc_start: 0.3382 (ptt) cc_final: 0.2499 (mtp) REVERT: 5 182 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8115 (mttm) REVERT: 5 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: 6 35 GLU cc_start: 0.8222 (pt0) cc_final: 0.7956 (pm20) REVERT: 6 55 MET cc_start: 0.8948 (mtp) cc_final: 0.7789 (mtp) REVERT: 6 57 ASN cc_start: 0.8099 (m-40) cc_final: 0.7818 (m-40) REVERT: 6 66 MET cc_start: 0.9030 (tpt) cc_final: 0.8830 (tpt) REVERT: 6 83 LEU cc_start: 0.6012 (OUTLIER) cc_final: 0.5738 (tm) REVERT: 6 162 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7451 (ppp-140) REVERT: 7 53 ASN cc_start: 0.8515 (m-40) cc_final: 0.8241 (m110) REVERT: 7 132 ARG cc_start: 0.7021 (ttm110) cc_final: 0.6787 (mtm110) REVERT: 8 2 ILE cc_start: 0.7550 (mt) cc_final: 0.7346 (mt) REVERT: 8 13 GLN cc_start: 0.6142 (tt0) cc_final: 0.5705 (pt0) REVERT: 8 96 MET cc_start: 0.2893 (OUTLIER) cc_final: 0.2206 (ptm) REVERT: 8 197 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7473 (m-30) REVERT: 9 35 GLU cc_start: 0.8126 (pt0) cc_final: 0.7884 (pm20) REVERT: 9 96 MET cc_start: 0.2804 (OUTLIER) cc_final: 0.1321 (tpp) REVERT: a 83 LEU cc_start: 0.5643 (OUTLIER) cc_final: 0.5333 (mm) REVERT: a 96 MET cc_start: 0.3403 (ptt) cc_final: 0.2513 (mtp) REVERT: a 182 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.8109 (mttm) REVERT: a 197 ASP cc_start: 0.8318 (OUTLIER) cc_final: 0.7982 (m-30) REVERT: b 35 GLU cc_start: 0.8201 (pt0) cc_final: 0.7954 (pm20) REVERT: b 55 MET cc_start: 0.8966 (mtp) cc_final: 0.7805 (mtp) REVERT: b 57 ASN cc_start: 0.8111 (m-40) cc_final: 0.7826 (m-40) REVERT: b 83 LEU cc_start: 0.6007 (OUTLIER) cc_final: 0.5731 (tm) REVERT: b 162 ARG cc_start: 0.7758 (OUTLIER) cc_final: 0.7505 (ppp-140) REVERT: c 53 ASN cc_start: 0.8510 (m-40) cc_final: 0.8298 (m110) REVERT: c 132 ARG cc_start: 0.7014 (ttm110) cc_final: 0.6777 (mtm110) REVERT: d 197 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7476 (m-30) REVERT: e 35 GLU cc_start: 0.8118 (pt0) cc_final: 0.7849 (pm20) REVERT: e 96 MET cc_start: 0.2800 (OUTLIER) cc_final: 0.1322 (tpp) REVERT: e 187 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7760 (mt-10) REVERT: f 83 LEU cc_start: 0.5635 (OUTLIER) cc_final: 0.5332 (mm) REVERT: f 96 MET cc_start: 0.3396 (ptt) cc_final: 0.2520 (mtp) REVERT: f 182 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.8139 (mttm) REVERT: f 197 ASP cc_start: 0.8318 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: g 35 GLU cc_start: 0.8221 (pt0) cc_final: 0.7966 (pm20) REVERT: g 55 MET cc_start: 0.8968 (mtp) cc_final: 0.7802 (mtp) REVERT: g 57 ASN cc_start: 0.8108 (m-40) cc_final: 0.7820 (m-40) REVERT: g 66 MET cc_start: 0.9013 (tpt) cc_final: 0.8811 (tpt) REVERT: g 83 LEU cc_start: 0.6009 (OUTLIER) cc_final: 0.5743 (tm) REVERT: g 162 ARG cc_start: 0.7767 (OUTLIER) cc_final: 0.7516 (ppp-140) REVERT: h 53 ASN cc_start: 0.8516 (m-40) cc_final: 0.8244 (m110) REVERT: h 132 ARG cc_start: 0.7021 (ttm110) cc_final: 0.6751 (mtm110) REVERT: i 96 MET cc_start: 0.2901 (OUTLIER) cc_final: 0.2210 (ptm) REVERT: i 197 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7475 (m-30) REVERT: j 35 GLU cc_start: 0.8133 (pt0) cc_final: 0.7896 (pm20) REVERT: j 96 MET cc_start: 0.2793 (OUTLIER) cc_final: 0.1316 (tpp) REVERT: k 83 LEU cc_start: 0.5624 (OUTLIER) cc_final: 0.5314 (mm) REVERT: k 96 MET cc_start: 0.3435 (ptt) cc_final: 0.2542 (mtp) REVERT: k 182 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8137 (mttm) REVERT: k 197 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.7982 (m-30) REVERT: l 35 GLU cc_start: 0.8254 (pt0) cc_final: 0.7983 (pm20) REVERT: l 55 MET cc_start: 0.8964 (mtp) cc_final: 0.7803 (mtp) REVERT: l 57 ASN cc_start: 0.8093 (m-40) cc_final: 0.7817 (m-40) REVERT: l 66 MET cc_start: 0.9015 (tpt) cc_final: 0.8809 (tpt) REVERT: l 83 LEU cc_start: 0.6017 (OUTLIER) cc_final: 0.5746 (tm) REVERT: l 162 ARG cc_start: 0.7760 (OUTLIER) cc_final: 0.7506 (ppp-140) REVERT: m 53 ASN cc_start: 0.8516 (m-40) cc_final: 0.8307 (m110) REVERT: m 132 ARG cc_start: 0.7008 (ttm110) cc_final: 0.6736 (mtm110) REVERT: n 35 GLU cc_start: 0.8133 (pt0) cc_final: 0.7866 (pt0) REVERT: n 197 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7473 (m-30) REVERT: o 35 GLU cc_start: 0.8142 (pt0) cc_final: 0.7894 (pm20) REVERT: o 96 MET cc_start: 0.2807 (OUTLIER) cc_final: 0.1329 (tpp) REVERT: o 187 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7757 (mt-10) REVERT: p 83 LEU cc_start: 0.5633 (OUTLIER) cc_final: 0.5326 (mm) REVERT: p 96 MET cc_start: 0.3390 (ptt) cc_final: 0.2509 (mtp) REVERT: p 182 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.8139 (mttm) REVERT: p 197 ASP cc_start: 0.8326 (OUTLIER) cc_final: 0.7990 (m-30) REVERT: q 35 GLU cc_start: 0.8225 (pt0) cc_final: 0.7957 (pm20) REVERT: q 55 MET cc_start: 0.8952 (mtp) cc_final: 0.7790 (mtp) REVERT: q 57 ASN cc_start: 0.8099 (m-40) cc_final: 0.7821 (m-40) REVERT: q 83 LEU cc_start: 0.6013 (OUTLIER) cc_final: 0.5740 (tm) REVERT: q 109 SER cc_start: 0.4843 (OUTLIER) cc_final: 0.4356 (t) REVERT: q 162 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7506 (ppp-140) REVERT: r 53 ASN cc_start: 0.8516 (m-40) cc_final: 0.8305 (m110) REVERT: r 132 ARG cc_start: 0.7012 (ttm110) cc_final: 0.6774 (mtm110) REVERT: s 197 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: t 35 GLU cc_start: 0.8117 (pt0) cc_final: 0.7852 (pm20) REVERT: t 96 MET cc_start: 0.2804 (OUTLIER) cc_final: 0.1325 (tpp) REVERT: u 83 LEU cc_start: 0.5644 (OUTLIER) cc_final: 0.5329 (mm) REVERT: u 96 MET cc_start: 0.3409 (ptt) cc_final: 0.2520 (mtp) REVERT: u 182 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8138 (mttm) REVERT: u 197 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: v 35 GLU cc_start: 0.8199 (pt0) cc_final: 0.7953 (pm20) REVERT: v 55 MET cc_start: 0.8968 (mtp) cc_final: 0.7794 (mtp) REVERT: v 57 ASN cc_start: 0.8107 (m-40) cc_final: 0.7819 (m-40) REVERT: v 66 MET cc_start: 0.9016 (tpt) cc_final: 0.8812 (tpt) REVERT: v 83 LEU cc_start: 0.6010 (OUTLIER) cc_final: 0.5735 (tm) REVERT: v 162 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7501 (ppp-140) REVERT: w 53 ASN cc_start: 0.8512 (m-40) cc_final: 0.8300 (m110) REVERT: w 132 ARG cc_start: 0.7016 (ttm110) cc_final: 0.6780 (mtm110) REVERT: x 197 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7474 (m-30) outliers start: 330 outliers final: 123 residues processed: 1848 average time/residue: 2.2102 time to fit residues: 5277.2074 Evaluate side-chains 1849 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1628 time to evaluate : 7.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 162 ARG Chi-restraints excluded: chain A residue 187 GLU Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 162 ARG Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 16 SER Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 96 MET Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 21 ASN Chi-restraints excluded: chain K residue 25 LYS Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 162 ARG Chi-restraints excluded: chain K residue 187 GLU Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 25 LYS Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 96 MET Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 162 ARG Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 25 LYS Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 162 ARG Chi-restraints excluded: chain U residue 187 GLU Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 96 MET Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 162 ARG Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 96 MET Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 21 ASN Chi-restraints excluded: chain 4 residue 25 LYS Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 162 ARG Chi-restraints excluded: chain 4 residue 187 GLU Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 25 LYS Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 96 MET Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 162 ARG Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 162 ARG Chi-restraints excluded: chain e residue 187 GLU Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 96 MET Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 162 ARG Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 25 LYS Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 21 ASN Chi-restraints excluded: chain o residue 25 LYS Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 162 ARG Chi-restraints excluded: chain o residue 187 GLU Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 25 LYS Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 109 SER Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 162 ARG Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 20.0000 chunk 1149 optimal weight: 10.0000 chunk 252 optimal weight: 40.0000 chunk 749 optimal weight: 6.9990 chunk 314 optimal weight: 7.9990 chunk 1277 optimal weight: 7.9990 chunk 1060 optimal weight: 9.9990 chunk 591 optimal weight: 5.9990 chunk 106 optimal weight: 20.0000 chunk 422 optimal weight: 8.9990 chunk 670 optimal weight: 40.0000 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN F 57 ASN G 57 ASN H 74 ASN K 57 ASN L 57 ASN M 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN S 21 ASN U 57 ASN V 57 ASN W 74 ASN Z 57 ASN 0 57 ASN 1 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN c 21 ASN e 57 ASN f 57 ASN g 74 ASN j 57 ASN k 57 ASN l 74 ASN o 57 ASN p 57 ASN q 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN w 21 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.4789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.034 0.964 110460 Z= 2.137 Angle : 1.841 46.883 151620 Z= 0.681 Chirality : 0.136 1.967 16920 Planarity : 0.007 0.105 18840 Dihedral : 18.948 110.532 19200 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 3.26 % Allowed : 13.64 % Favored : 83.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.75 (0.07), residues: 13140 helix: 1.02 (0.05), residues: 8520 sheet: -0.58 (0.20), residues: 540 loop : -0.28 (0.09), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP 6 184 HIS 0.005 0.001 HIS u 12 PHE 0.020 0.004 PHE Y 168 TYR 0.013 0.002 TYR w 169 ARG 0.010 0.001 ARG 3 18 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2039 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1669 time to evaluate : 8.580 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.6215 (mmm) cc_final: 0.5964 (mmm) REVERT: A 35 GLU cc_start: 0.8156 (pt0) cc_final: 0.7921 (pm20) REVERT: A 96 MET cc_start: 0.2856 (OUTLIER) cc_final: 0.1227 (tpp) REVERT: A 187 GLU cc_start: 0.7905 (OUTLIER) cc_final: 0.7687 (mt-10) REVERT: B 83 LEU cc_start: 0.5782 (OUTLIER) cc_final: 0.5471 (mm) REVERT: B 96 MET cc_start: 0.3000 (ptt) cc_final: 0.2255 (mtm) REVERT: B 182 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.8090 (mttm) REVERT: B 197 ASP cc_start: 0.8401 (OUTLIER) cc_final: 0.8082 (m-30) REVERT: C 55 MET cc_start: 0.8987 (mtp) cc_final: 0.7854 (mtp) REVERT: C 57 ASN cc_start: 0.8092 (m-40) cc_final: 0.7831 (m-40) REVERT: C 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5620 (tm) REVERT: C 109 SER cc_start: 0.4849 (OUTLIER) cc_final: 0.4340 (t) REVERT: C 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7503 (ppp-140) REVERT: D 53 ASN cc_start: 0.8630 (m-40) cc_final: 0.8402 (m110) REVERT: D 132 ARG cc_start: 0.7077 (ttm110) cc_final: 0.6838 (mtm110) REVERT: E 154 ARG cc_start: 0.8103 (mtt90) cc_final: 0.7861 (mtt90) REVERT: E 197 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: F 35 GLU cc_start: 0.8206 (pt0) cc_final: 0.7950 (pm20) REVERT: F 96 MET cc_start: 0.2840 (OUTLIER) cc_final: 0.1215 (tpp) REVERT: G 83 LEU cc_start: 0.5772 (OUTLIER) cc_final: 0.5467 (mm) REVERT: G 96 MET cc_start: 0.2997 (ptt) cc_final: 0.2250 (mtm) REVERT: G 182 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8086 (mttm) REVERT: G 197 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8090 (m-30) REVERT: H 35 GLU cc_start: 0.8213 (pt0) cc_final: 0.7977 (pm20) REVERT: H 55 MET cc_start: 0.8979 (mtp) cc_final: 0.7974 (mtp) REVERT: H 57 ASN cc_start: 0.8096 (m-40) cc_final: 0.7822 (m-40) REVERT: H 83 LEU cc_start: 0.5911 (OUTLIER) cc_final: 0.5612 (tm) REVERT: H 109 SER cc_start: 0.4841 (OUTLIER) cc_final: 0.4340 (t) REVERT: H 162 ARG cc_start: 0.7785 (OUTLIER) cc_final: 0.7530 (ppp-140) REVERT: I 132 ARG cc_start: 0.7066 (ttm110) cc_final: 0.6830 (mtm110) REVERT: J 154 ARG cc_start: 0.8049 (mtt90) cc_final: 0.7805 (mtt90) REVERT: J 197 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7633 (m-30) REVERT: K 10 MET cc_start: 0.6203 (mmm) cc_final: 0.5953 (mmm) REVERT: K 35 GLU cc_start: 0.8166 (pt0) cc_final: 0.7917 (pm20) REVERT: K 96 MET cc_start: 0.2851 (OUTLIER) cc_final: 0.1227 (tpp) REVERT: K 187 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7687 (mt-10) REVERT: L 83 LEU cc_start: 0.5781 (OUTLIER) cc_final: 0.5477 (mm) REVERT: L 96 MET cc_start: 0.2985 (ptt) cc_final: 0.2244 (mtm) REVERT: L 182 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.8092 (mttm) REVERT: L 197 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8100 (m-30) REVERT: M 35 GLU cc_start: 0.8216 (pt0) cc_final: 0.7976 (pm20) REVERT: M 55 MET cc_start: 0.8981 (mtp) cc_final: 0.7981 (mtp) REVERT: M 57 ASN cc_start: 0.8098 (m-40) cc_final: 0.7833 (m-40) REVERT: M 83 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.5607 (tm) REVERT: M 162 ARG cc_start: 0.7784 (OUTLIER) cc_final: 0.7509 (ppp-140) REVERT: N 53 ASN cc_start: 0.8640 (m-40) cc_final: 0.8407 (m110) REVERT: N 132 ARG cc_start: 0.7071 (ttm110) cc_final: 0.6833 (mtm110) REVERT: O 154 ARG cc_start: 0.8100 (mtt90) cc_final: 0.7858 (mtt90) REVERT: O 197 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7634 (m-30) REVERT: P 10 MET cc_start: 0.6186 (mmm) cc_final: 0.5929 (mmm) REVERT: P 35 GLU cc_start: 0.8193 (pt0) cc_final: 0.7931 (pm20) REVERT: P 96 MET cc_start: 0.2848 (OUTLIER) cc_final: 0.1222 (tpp) REVERT: Q 83 LEU cc_start: 0.5778 (OUTLIER) cc_final: 0.5478 (mm) REVERT: Q 96 MET cc_start: 0.2990 (ptt) cc_final: 0.2260 (mtm) REVERT: Q 182 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8074 (mttm) REVERT: Q 197 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.8101 (m-30) REVERT: R 35 GLU cc_start: 0.8258 (pt0) cc_final: 0.8015 (pm20) REVERT: R 55 MET cc_start: 0.8987 (mtp) cc_final: 0.7858 (mtp) REVERT: R 57 ASN cc_start: 0.8092 (m-40) cc_final: 0.7834 (m-40) REVERT: R 83 LEU cc_start: 0.5910 (OUTLIER) cc_final: 0.5612 (tm) REVERT: R 109 SER cc_start: 0.4864 (OUTLIER) cc_final: 0.4365 (t) REVERT: R 162 ARG cc_start: 0.7793 (OUTLIER) cc_final: 0.7515 (ppp-140) REVERT: S 53 ASN cc_start: 0.8637 (m-40) cc_final: 0.8403 (m110) REVERT: S 132 ARG cc_start: 0.7079 (ttm110) cc_final: 0.6841 (mtm110) REVERT: T 154 ARG cc_start: 0.8102 (mtt90) cc_final: 0.7857 (mtt90) REVERT: T 197 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7634 (m-30) REVERT: U 10 MET cc_start: 0.6208 (mmm) cc_final: 0.5957 (mmm) REVERT: U 35 GLU cc_start: 0.8155 (pt0) cc_final: 0.7916 (pm20) REVERT: U 96 MET cc_start: 0.2861 (OUTLIER) cc_final: 0.1220 (tpp) REVERT: U 187 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7686 (mt-10) REVERT: V 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5467 (mm) REVERT: V 96 MET cc_start: 0.2993 (ptt) cc_final: 0.2248 (mtm) REVERT: V 182 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.8091 (mttm) REVERT: V 197 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8100 (m-30) REVERT: W 55 MET cc_start: 0.8989 (mtp) cc_final: 0.7853 (mtp) REVERT: W 57 ASN cc_start: 0.8105 (m-40) cc_final: 0.7845 (m-40) REVERT: W 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5617 (tm) REVERT: W 109 SER cc_start: 0.4849 (OUTLIER) cc_final: 0.4339 (t) REVERT: W 162 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7525 (ppp-140) REVERT: X 53 ASN cc_start: 0.8630 (m-40) cc_final: 0.8401 (m110) REVERT: Y 154 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7859 (mtt90) REVERT: Y 197 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: Z 10 MET cc_start: 0.6289 (mmm) cc_final: 0.6055 (mmm) REVERT: Z 35 GLU cc_start: 0.8172 (pt0) cc_final: 0.7923 (pm20) REVERT: Z 96 MET cc_start: 0.2844 (OUTLIER) cc_final: 0.1209 (tpp) REVERT: 0 83 LEU cc_start: 0.5772 (OUTLIER) cc_final: 0.5469 (mm) REVERT: 0 96 MET cc_start: 0.2985 (ptt) cc_final: 0.2239 (mtm) REVERT: 0 182 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.8086 (mttm) REVERT: 0 197 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8103 (m-30) REVERT: 1 35 GLU cc_start: 0.8233 (pt0) cc_final: 0.7993 (pm20) REVERT: 1 55 MET cc_start: 0.8977 (mtp) cc_final: 0.7845 (mtp) REVERT: 1 57 ASN cc_start: 0.8096 (m-40) cc_final: 0.7832 (m-40) REVERT: 1 83 LEU cc_start: 0.5911 (OUTLIER) cc_final: 0.5610 (tm) REVERT: 1 109 SER cc_start: 0.4843 (OUTLIER) cc_final: 0.4344 (t) REVERT: 1 162 ARG cc_start: 0.7789 (OUTLIER) cc_final: 0.7534 (ppp-140) REVERT: 2 132 ARG cc_start: 0.7073 (ttm110) cc_final: 0.6835 (mtm110) REVERT: 3 154 ARG cc_start: 0.8104 (mtt90) cc_final: 0.7857 (mtt90) REVERT: 3 197 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7632 (m-30) REVERT: 4 10 MET cc_start: 0.6207 (mmm) cc_final: 0.5957 (mmm) REVERT: 4 35 GLU cc_start: 0.8201 (pt0) cc_final: 0.7931 (pm20) REVERT: 4 96 MET cc_start: 0.2848 (OUTLIER) cc_final: 0.1222 (tpp) REVERT: 4 187 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7685 (mt-10) REVERT: 5 83 LEU cc_start: 0.5778 (OUTLIER) cc_final: 0.5476 (mm) REVERT: 5 96 MET cc_start: 0.2978 (ptt) cc_final: 0.2237 (mtm) REVERT: 5 182 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8091 (mttm) REVERT: 5 197 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8089 (m-30) REVERT: 6 35 GLU cc_start: 0.8213 (pt0) cc_final: 0.7972 (pm20) REVERT: 6 55 MET cc_start: 0.8979 (mtp) cc_final: 0.7993 (mtp) REVERT: 6 57 ASN cc_start: 0.8099 (m-40) cc_final: 0.7833 (m-40) REVERT: 6 83 LEU cc_start: 0.5906 (OUTLIER) cc_final: 0.5607 (tm) REVERT: 6 162 ARG cc_start: 0.7783 (OUTLIER) cc_final: 0.7520 (ppp-140) REVERT: 7 132 ARG cc_start: 0.7070 (ttm110) cc_final: 0.6832 (mtm110) REVERT: 8 154 ARG cc_start: 0.8103 (mtt90) cc_final: 0.7856 (mtt90) REVERT: 8 197 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: 9 10 MET cc_start: 0.6189 (mmm) cc_final: 0.5929 (mmm) REVERT: 9 35 GLU cc_start: 0.8153 (pt0) cc_final: 0.7918 (pm20) REVERT: 9 96 MET cc_start: 0.2859 (OUTLIER) cc_final: 0.1223 (tpp) REVERT: a 83 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5467 (mm) REVERT: a 96 MET cc_start: 0.2995 (ptt) cc_final: 0.2251 (mtm) REVERT: a 182 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8089 (mttm) REVERT: a 197 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8089 (m-30) REVERT: b 35 GLU cc_start: 0.8265 (pt0) cc_final: 0.8024 (pm20) REVERT: b 55 MET cc_start: 0.8984 (mtp) cc_final: 0.7841 (mtp) REVERT: b 57 ASN cc_start: 0.8088 (m-40) cc_final: 0.7829 (m-40) REVERT: b 83 LEU cc_start: 0.5911 (OUTLIER) cc_final: 0.5612 (tm) REVERT: b 109 SER cc_start: 0.4864 (OUTLIER) cc_final: 0.4351 (t) REVERT: b 162 ARG cc_start: 0.7784 (OUTLIER) cc_final: 0.7527 (ppp-140) REVERT: c 53 ASN cc_start: 0.8639 (m-40) cc_final: 0.8406 (m110) REVERT: c 132 ARG cc_start: 0.7080 (ttm110) cc_final: 0.6840 (mtm110) REVERT: d 154 ARG cc_start: 0.8101 (mtt90) cc_final: 0.7856 (mtt90) REVERT: d 197 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: e 10 MET cc_start: 0.6207 (mmm) cc_final: 0.5954 (mmm) REVERT: e 35 GLU cc_start: 0.8156 (pt0) cc_final: 0.7918 (pm20) REVERT: e 96 MET cc_start: 0.2866 (OUTLIER) cc_final: 0.1227 (tpp) REVERT: e 187 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7684 (mt-10) REVERT: f 83 LEU cc_start: 0.5780 (OUTLIER) cc_final: 0.5469 (mm) REVERT: f 96 MET cc_start: 0.2997 (ptt) cc_final: 0.2257 (mtm) REVERT: f 182 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8096 (mttm) REVERT: f 197 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8087 (m-30) REVERT: g 55 MET cc_start: 0.8988 (mtp) cc_final: 0.7857 (mtp) REVERT: g 57 ASN cc_start: 0.8118 (m-40) cc_final: 0.7861 (m-40) REVERT: g 83 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5620 (tm) REVERT: g 109 SER cc_start: 0.4849 (OUTLIER) cc_final: 0.4338 (t) REVERT: g 162 ARG cc_start: 0.7791 (OUTLIER) cc_final: 0.7516 (ppp-140) REVERT: h 53 ASN cc_start: 0.8631 (m-40) cc_final: 0.8402 (m110) REVERT: h 132 ARG cc_start: 0.7077 (ttm110) cc_final: 0.6839 (mtm110) REVERT: i 154 ARG cc_start: 0.8104 (mtt90) cc_final: 0.7859 (mtt90) REVERT: i 197 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: j 10 MET cc_start: 0.6292 (mmm) cc_final: 0.6055 (mmm) REVERT: j 35 GLU cc_start: 0.8173 (pt0) cc_final: 0.7922 (pm20) REVERT: j 96 MET cc_start: 0.2849 (OUTLIER) cc_final: 0.1219 (tpp) REVERT: k 83 LEU cc_start: 0.5772 (OUTLIER) cc_final: 0.5469 (mm) REVERT: k 96 MET cc_start: 0.2992 (ptt) cc_final: 0.2250 (mtm) REVERT: k 182 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.8094 (mttm) REVERT: k 197 ASP cc_start: 0.8401 (OUTLIER) cc_final: 0.8082 (m-30) REVERT: l 35 GLU cc_start: 0.8241 (pt0) cc_final: 0.7998 (pm20) REVERT: l 55 MET cc_start: 0.8979 (mtp) cc_final: 0.7839 (mtp) REVERT: l 57 ASN cc_start: 0.8096 (m-40) cc_final: 0.7834 (m-40) REVERT: l 83 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5615 (tm) REVERT: l 109 SER cc_start: 0.4844 (OUTLIER) cc_final: 0.4344 (t) REVERT: l 162 ARG cc_start: 0.7783 (OUTLIER) cc_final: 0.7522 (ppp-140) REVERT: m 53 ASN cc_start: 0.8632 (m-40) cc_final: 0.8401 (m110) REVERT: m 132 ARG cc_start: 0.7072 (ttm110) cc_final: 0.6835 (mtm110) REVERT: n 154 ARG cc_start: 0.8104 (mtt90) cc_final: 0.7860 (mtt90) REVERT: n 197 ASP cc_start: 0.8188 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: o 10 MET cc_start: 0.6207 (mmm) cc_final: 0.5954 (mmm) REVERT: o 35 GLU cc_start: 0.8201 (pt0) cc_final: 0.7930 (pm20) REVERT: o 96 MET cc_start: 0.2852 (OUTLIER) cc_final: 0.1229 (tpp) REVERT: o 187 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7688 (mt-10) REVERT: p 83 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5477 (mm) REVERT: p 96 MET cc_start: 0.2982 (ptt) cc_final: 0.2245 (mtm) REVERT: p 182 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8097 (mttm) REVERT: p 197 ASP cc_start: 0.8405 (OUTLIER) cc_final: 0.8102 (m-30) REVERT: q 35 GLU cc_start: 0.8216 (pt0) cc_final: 0.7978 (pm20) REVERT: q 55 MET cc_start: 0.8979 (mtp) cc_final: 0.7980 (mtp) REVERT: q 57 ASN cc_start: 0.8094 (m-40) cc_final: 0.7829 (m-40) REVERT: q 83 LEU cc_start: 0.5908 (OUTLIER) cc_final: 0.5612 (tm) REVERT: q 109 SER cc_start: 0.4776 (OUTLIER) cc_final: 0.4254 (t) REVERT: q 162 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.7521 (ppp-140) REVERT: r 53 ASN cc_start: 0.8640 (m-40) cc_final: 0.8408 (m110) REVERT: r 132 ARG cc_start: 0.7071 (ttm110) cc_final: 0.6831 (mtm110) REVERT: s 154 ARG cc_start: 0.8043 (mtt90) cc_final: 0.7803 (mtt90) REVERT: s 197 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7634 (m-30) REVERT: t 10 MET cc_start: 0.6191 (mmm) cc_final: 0.5935 (mmm) REVERT: t 35 GLU cc_start: 0.8157 (pt0) cc_final: 0.7920 (pm20) REVERT: t 96 MET cc_start: 0.2858 (OUTLIER) cc_final: 0.1226 (tpp) REVERT: u 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5472 (mm) REVERT: u 96 MET cc_start: 0.2989 (ptt) cc_final: 0.2260 (mtm) REVERT: u 182 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.8095 (mttm) REVERT: u 197 ASP cc_start: 0.8407 (OUTLIER) cc_final: 0.8093 (m-30) REVERT: v 35 GLU cc_start: 0.8242 (pt0) cc_final: 0.8002 (pm20) REVERT: v 55 MET cc_start: 0.8987 (mtp) cc_final: 0.7850 (mtp) REVERT: v 57 ASN cc_start: 0.8091 (m-40) cc_final: 0.7830 (m-40) REVERT: v 83 LEU cc_start: 0.5913 (OUTLIER) cc_final: 0.5615 (tm) REVERT: v 109 SER cc_start: 0.4865 (OUTLIER) cc_final: 0.4355 (t) REVERT: v 162 ARG cc_start: 0.7795 (OUTLIER) cc_final: 0.7517 (ppp-140) REVERT: w 132 ARG cc_start: 0.7077 (ttm110) cc_final: 0.6841 (mtm110) REVERT: x 154 ARG cc_start: 0.8103 (mtt90) cc_final: 0.7855 (mtt90) REVERT: x 197 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7634 (m-30) outliers start: 370 outliers final: 152 residues processed: 1864 average time/residue: 2.2796 time to fit residues: 5526.6753 Evaluate side-chains 1885 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1633 time to evaluate : 8.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 162 ARG Chi-restraints excluded: chain A residue 187 GLU Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 25 LYS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 109 SER Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 162 ARG Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 162 ARG Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 109 SER Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 16 SER Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 162 ARG Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 162 ARG Chi-restraints excluded: chain K residue 187 GLU Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 25 LYS Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 162 ARG Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 162 ARG Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 109 SER Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 162 ARG Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 162 ARG Chi-restraints excluded: chain U residue 187 GLU Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 25 LYS Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 109 SER Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 162 ARG Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 109 SER Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 16 SER Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 162 ARG Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 162 ARG Chi-restraints excluded: chain 4 residue 187 GLU Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 25 LYS Chi-restraints excluded: chain 6 residue 68 MET Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 162 ARG Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 162 ARG Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 25 LYS Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 109 SER Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 162 ARG Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 162 ARG Chi-restraints excluded: chain e residue 187 GLU Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 25 LYS Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 109 SER Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 162 ARG Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 162 ARG Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 68 MET Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 16 SER Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 162 ARG Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 162 ARG Chi-restraints excluded: chain o residue 187 GLU Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 25 LYS Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 109 SER Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 162 ARG Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 25 LYS Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 68 MET Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 109 SER Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 162 ARG Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 10.0000 chunk 143 optimal weight: 20.0000 chunk 727 optimal weight: 20.0000 chunk 932 optimal weight: 10.0000 chunk 722 optimal weight: 5.9990 chunk 1075 optimal weight: 2.9990 chunk 713 optimal weight: 0.7980 chunk 1272 optimal weight: 4.9990 chunk 796 optimal weight: 3.9990 chunk 775 optimal weight: 2.9990 chunk 587 optimal weight: 9.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN F 57 ASN G 57 ASN H 74 ASN I 53 ASN K 21 ASN K 57 ASN L 57 ASN M 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN U 57 ASN V 57 ASN W 74 ASN Z 13 GLN Z 57 ASN 0 57 ASN 1 74 ASN 2 53 ASN 4 21 ASN 4 57 ASN 5 57 ASN 6 74 ASN 7 53 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN e 57 ASN f 57 ASN g 74 ASN j 21 ASN j 57 ASN k 57 ASN l 74 ASN o 21 ASN o 57 ASN p 57 ASN q 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN w 53 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7966 moved from start: 0.4709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.959 110460 Z= 2.110 Angle : 1.740 47.838 151620 Z= 0.626 Chirality : 0.127 1.899 16920 Planarity : 0.006 0.075 18840 Dihedral : 18.825 113.343 19200 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 7.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.37 % Favored : 99.63 % Rotamer: Outliers : 2.63 % Allowed : 14.81 % Favored : 82.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.44 (0.07), residues: 13140 helix: 1.57 (0.05), residues: 8520 sheet: -0.41 (0.20), residues: 540 loop : -0.03 (0.09), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP 3 184 HIS 0.003 0.001 HIS Q 12 PHE 0.012 0.002 PHE H 40 TYR 0.010 0.001 TYR 2 169 ARG 0.012 0.001 ARG A 143 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2006 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1708 time to evaluate : 8.785 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 MET cc_start: 0.2889 (OUTLIER) cc_final: 0.1392 (tpp) REVERT: A 187 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7740 (mt-10) REVERT: B 83 LEU cc_start: 0.5602 (OUTLIER) cc_final: 0.5269 (mm) REVERT: B 96 MET cc_start: 0.3042 (ptt) cc_final: 0.2433 (mtm) REVERT: B 112 GLN cc_start: 0.6012 (mp10) cc_final: 0.5595 (mp10) REVERT: B 197 ASP cc_start: 0.8218 (OUTLIER) cc_final: 0.7861 (m-30) REVERT: C 55 MET cc_start: 0.8980 (mtp) cc_final: 0.7918 (mtp) REVERT: C 57 ASN cc_start: 0.8061 (m-40) cc_final: 0.7788 (m-40) REVERT: C 83 LEU cc_start: 0.5940 (OUTLIER) cc_final: 0.5678 (tm) REVERT: C 112 GLN cc_start: 0.5564 (mp10) cc_final: 0.5239 (pm20) REVERT: C 162 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7471 (ppp-140) REVERT: D 53 ASN cc_start: 0.8440 (m-40) cc_final: 0.8187 (m110) REVERT: D 132 ARG cc_start: 0.6904 (ttm110) cc_final: 0.6664 (mtm110) REVERT: E 197 ASP cc_start: 0.7931 (OUTLIER) cc_final: 0.7286 (m-30) REVERT: F 96 MET cc_start: 0.2862 (OUTLIER) cc_final: 0.1373 (tpp) REVERT: G 83 LEU cc_start: 0.5595 (OUTLIER) cc_final: 0.5262 (mm) REVERT: G 96 MET cc_start: 0.3038 (ptt) cc_final: 0.2423 (mtm) REVERT: G 112 GLN cc_start: 0.6008 (mp10) cc_final: 0.5600 (mp10) REVERT: G 197 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7852 (m-30) REVERT: H 55 MET cc_start: 0.8959 (mtp) cc_final: 0.7874 (mtp) REVERT: H 57 ASN cc_start: 0.8046 (m-40) cc_final: 0.7759 (m-40) REVERT: H 83 LEU cc_start: 0.5930 (OUTLIER) cc_final: 0.5669 (tm) REVERT: H 112 GLN cc_start: 0.5635 (mp10) cc_final: 0.5290 (pm20) REVERT: H 162 ARG cc_start: 0.7737 (OUTLIER) cc_final: 0.7443 (ppp-140) REVERT: I 132 ARG cc_start: 0.6896 (ttm110) cc_final: 0.6656 (mtm110) REVERT: J 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7286 (m-30) REVERT: K 96 MET cc_start: 0.2880 (OUTLIER) cc_final: 0.1384 (tpp) REVERT: K 187 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7738 (mt-10) REVERT: L 83 LEU cc_start: 0.5600 (OUTLIER) cc_final: 0.5266 (mm) REVERT: L 96 MET cc_start: 0.2901 (ptt) cc_final: 0.2312 (mtm) REVERT: L 112 GLN cc_start: 0.6016 (mp10) cc_final: 0.5603 (mp10) REVERT: L 197 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: L 214 MET cc_start: 0.8720 (mtm) cc_final: 0.8520 (mtm) REVERT: M 55 MET cc_start: 0.8965 (mtp) cc_final: 0.7886 (mtp) REVERT: M 57 ASN cc_start: 0.8060 (m-40) cc_final: 0.7771 (m-40) REVERT: M 83 LEU cc_start: 0.5933 (OUTLIER) cc_final: 0.5670 (tm) REVERT: M 112 GLN cc_start: 0.5822 (mp10) cc_final: 0.5368 (pm20) REVERT: M 162 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.7485 (ppp-140) REVERT: N 25 LYS cc_start: 0.6726 (OUTLIER) cc_final: 0.5725 (ptpp) REVERT: N 53 ASN cc_start: 0.8461 (m-40) cc_final: 0.8193 (m110) REVERT: N 109 SER cc_start: 0.5057 (OUTLIER) cc_final: 0.4849 (t) REVERT: N 132 ARG cc_start: 0.6900 (ttm110) cc_final: 0.6656 (mtm110) REVERT: O 96 MET cc_start: 0.3127 (OUTLIER) cc_final: 0.2474 (ptm) REVERT: O 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7288 (m-30) REVERT: P 96 MET cc_start: 0.2898 (OUTLIER) cc_final: 0.1393 (tpp) REVERT: Q 83 LEU cc_start: 0.5606 (OUTLIER) cc_final: 0.5271 (mm) REVERT: Q 96 MET cc_start: 0.3042 (ptt) cc_final: 0.2425 (mtm) REVERT: Q 112 GLN cc_start: 0.6054 (mp10) cc_final: 0.5614 (mp10) REVERT: Q 197 ASP cc_start: 0.8211 (OUTLIER) cc_final: 0.7860 (m-30) REVERT: R 55 MET cc_start: 0.8973 (mtp) cc_final: 0.7917 (mtp) REVERT: R 57 ASN cc_start: 0.8061 (m-40) cc_final: 0.7791 (m-40) REVERT: R 83 LEU cc_start: 0.5935 (OUTLIER) cc_final: 0.5674 (tm) REVERT: R 112 GLN cc_start: 0.5563 (mp10) cc_final: 0.5236 (pm20) REVERT: R 162 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.7487 (ppp-140) REVERT: S 53 ASN cc_start: 0.8456 (m-40) cc_final: 0.8183 (m110) REVERT: S 132 ARG cc_start: 0.6910 (ttm110) cc_final: 0.6662 (mtm110) REVERT: T 96 MET cc_start: 0.2945 (OUTLIER) cc_final: 0.2247 (ptm) REVERT: T 197 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7292 (m-30) REVERT: U 96 MET cc_start: 0.2887 (OUTLIER) cc_final: 0.1386 (tpp) REVERT: U 187 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7779 (mt-10) REVERT: V 83 LEU cc_start: 0.5601 (OUTLIER) cc_final: 0.5267 (mm) REVERT: V 96 MET cc_start: 0.3034 (ptt) cc_final: 0.2421 (mtm) REVERT: V 112 GLN cc_start: 0.6009 (mp10) cc_final: 0.5596 (mp10) REVERT: V 197 ASP cc_start: 0.8213 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: V 214 MET cc_start: 0.8720 (mtm) cc_final: 0.8520 (mtm) REVERT: W 55 MET cc_start: 0.8982 (mtp) cc_final: 0.7917 (mtp) REVERT: W 57 ASN cc_start: 0.8062 (m-40) cc_final: 0.7788 (m-40) REVERT: W 83 LEU cc_start: 0.5939 (OUTLIER) cc_final: 0.5679 (tm) REVERT: W 112 GLN cc_start: 0.5567 (mp10) cc_final: 0.5241 (pm20) REVERT: W 162 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.7487 (ppp-140) REVERT: X 53 ASN cc_start: 0.8436 (m-40) cc_final: 0.8177 (m110) REVERT: Y 197 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7287 (m-30) REVERT: Z 10 MET cc_start: 0.6074 (mmm) cc_final: 0.5811 (mmm) REVERT: Z 96 MET cc_start: 0.2872 (OUTLIER) cc_final: 0.1378 (tpp) REVERT: 0 83 LEU cc_start: 0.5593 (OUTLIER) cc_final: 0.5261 (mm) REVERT: 0 96 MET cc_start: 0.3025 (ptt) cc_final: 0.2411 (mtm) REVERT: 0 112 GLN cc_start: 0.6004 (mp10) cc_final: 0.5595 (mp10) REVERT: 0 197 ASP cc_start: 0.8214 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: 1 55 MET cc_start: 0.8965 (mtp) cc_final: 0.7894 (mtp) REVERT: 1 57 ASN cc_start: 0.8057 (m-40) cc_final: 0.7779 (m-40) REVERT: 1 83 LEU cc_start: 0.5932 (OUTLIER) cc_final: 0.5675 (tm) REVERT: 1 112 GLN cc_start: 0.5580 (mp10) cc_final: 0.5251 (pm20) REVERT: 1 162 ARG cc_start: 0.7740 (OUTLIER) cc_final: 0.7446 (ppp-140) REVERT: 2 132 ARG cc_start: 0.6899 (ttm110) cc_final: 0.6657 (mtm110) REVERT: 3 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7289 (m-30) REVERT: 4 96 MET cc_start: 0.2881 (OUTLIER) cc_final: 0.1381 (tpp) REVERT: 4 187 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7741 (mt-10) REVERT: 5 83 LEU cc_start: 0.5597 (OUTLIER) cc_final: 0.5264 (mm) REVERT: 5 96 MET cc_start: 0.2899 (ptt) cc_final: 0.2302 (mtm) REVERT: 5 112 GLN cc_start: 0.6018 (mp10) cc_final: 0.5606 (mp10) REVERT: 5 197 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7855 (m-30) REVERT: 5 214 MET cc_start: 0.8720 (mtm) cc_final: 0.8519 (mtm) REVERT: 6 55 MET cc_start: 0.8963 (mtp) cc_final: 0.7897 (mtp) REVERT: 6 57 ASN cc_start: 0.8059 (m-40) cc_final: 0.7771 (m-40) REVERT: 6 83 LEU cc_start: 0.5932 (OUTLIER) cc_final: 0.5668 (tm) REVERT: 6 112 GLN cc_start: 0.5632 (mp10) cc_final: 0.5240 (pm20) REVERT: 6 162 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.7461 (ppp-140) REVERT: 7 25 LYS cc_start: 0.6695 (OUTLIER) cc_final: 0.5628 (ptpp) REVERT: 7 132 ARG cc_start: 0.6901 (ttm110) cc_final: 0.6656 (mtm110) REVERT: 8 96 MET cc_start: 0.3129 (OUTLIER) cc_final: 0.2477 (ptm) REVERT: 8 154 ARG cc_start: 0.8077 (mtt90) cc_final: 0.7838 (mtt90) REVERT: 8 197 ASP cc_start: 0.7930 (OUTLIER) cc_final: 0.7293 (m-30) REVERT: 9 96 MET cc_start: 0.2887 (OUTLIER) cc_final: 0.1395 (tpp) REVERT: a 83 LEU cc_start: 0.5598 (OUTLIER) cc_final: 0.5266 (mm) REVERT: a 96 MET cc_start: 0.3036 (ptt) cc_final: 0.2416 (mtm) REVERT: a 112 GLN cc_start: 0.6053 (mp10) cc_final: 0.5611 (mp10) REVERT: a 197 ASP cc_start: 0.8214 (OUTLIER) cc_final: 0.7851 (m-30) REVERT: a 214 MET cc_start: 0.8719 (mtm) cc_final: 0.8518 (mtm) REVERT: b 55 MET cc_start: 0.8971 (mtp) cc_final: 0.7903 (mtp) REVERT: b 57 ASN cc_start: 0.8055 (m-40) cc_final: 0.7785 (m-40) REVERT: b 83 LEU cc_start: 0.5939 (OUTLIER) cc_final: 0.5669 (tm) REVERT: b 112 GLN cc_start: 0.5563 (mp10) cc_final: 0.5237 (pm20) REVERT: b 162 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7503 (ppp-140) REVERT: c 53 ASN cc_start: 0.8452 (m-40) cc_final: 0.8185 (m110) REVERT: c 132 ARG cc_start: 0.6911 (ttm110) cc_final: 0.6669 (mtm110) REVERT: d 96 MET cc_start: 0.2946 (OUTLIER) cc_final: 0.2244 (ptm) REVERT: d 197 ASP cc_start: 0.7930 (OUTLIER) cc_final: 0.7287 (m-30) REVERT: e 96 MET cc_start: 0.2888 (OUTLIER) cc_final: 0.1391 (tpp) REVERT: e 187 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7740 (mt-10) REVERT: f 83 LEU cc_start: 0.5602 (OUTLIER) cc_final: 0.5271 (mm) REVERT: f 96 MET cc_start: 0.3041 (ptt) cc_final: 0.2433 (mtm) REVERT: f 112 GLN cc_start: 0.6010 (mp10) cc_final: 0.5596 (mp10) REVERT: f 197 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7850 (m-30) REVERT: f 214 MET cc_start: 0.8720 (mtm) cc_final: 0.8519 (mtm) REVERT: g 55 MET cc_start: 0.8980 (mtp) cc_final: 0.7903 (mtp) REVERT: g 57 ASN cc_start: 0.8060 (m-40) cc_final: 0.7788 (m-40) REVERT: g 83 LEU cc_start: 0.5941 (OUTLIER) cc_final: 0.5681 (tm) REVERT: g 112 GLN cc_start: 0.5567 (mp10) cc_final: 0.5241 (pm20) REVERT: g 162 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.7490 (ppp-140) REVERT: h 53 ASN cc_start: 0.8441 (m-40) cc_final: 0.8184 (m110) REVERT: h 132 ARG cc_start: 0.6903 (ttm110) cc_final: 0.6655 (mtm110) REVERT: i 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7287 (m-30) REVERT: j 10 MET cc_start: 0.6066 (mmm) cc_final: 0.5829 (mmm) REVERT: j 96 MET cc_start: 0.2874 (OUTLIER) cc_final: 0.1386 (tpp) REVERT: k 83 LEU cc_start: 0.5594 (OUTLIER) cc_final: 0.5263 (mm) REVERT: k 96 MET cc_start: 0.2914 (ptt) cc_final: 0.2318 (mtm) REVERT: k 112 GLN cc_start: 0.6003 (mp10) cc_final: 0.5595 (mp10) REVERT: k 197 ASP cc_start: 0.8223 (OUTLIER) cc_final: 0.7866 (m-30) REVERT: l 55 MET cc_start: 0.8967 (mtp) cc_final: 0.7905 (mtp) REVERT: l 57 ASN cc_start: 0.8054 (m-40) cc_final: 0.7766 (m-40) REVERT: l 83 LEU cc_start: 0.5934 (OUTLIER) cc_final: 0.5670 (tm) REVERT: l 112 GLN cc_start: 0.5643 (mp10) cc_final: 0.5292 (pm20) REVERT: l 162 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.7444 (ppp-140) REVERT: m 53 ASN cc_start: 0.8450 (m-40) cc_final: 0.8183 (m110) REVERT: m 132 ARG cc_start: 0.6902 (ttm110) cc_final: 0.6659 (mtm110) REVERT: n 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7287 (m-30) REVERT: o 96 MET cc_start: 0.2881 (OUTLIER) cc_final: 0.1386 (tpp) REVERT: o 187 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7777 (mt-10) REVERT: p 83 LEU cc_start: 0.5599 (OUTLIER) cc_final: 0.5266 (mm) REVERT: p 96 MET cc_start: 0.2904 (ptt) cc_final: 0.2308 (mtm) REVERT: p 112 GLN cc_start: 0.6014 (mp10) cc_final: 0.5602 (mp10) REVERT: p 197 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: p 214 MET cc_start: 0.8718 (mtm) cc_final: 0.8516 (mtm) REVERT: q 55 MET cc_start: 0.8961 (mtp) cc_final: 0.7877 (mtp) REVERT: q 57 ASN cc_start: 0.8059 (m-40) cc_final: 0.7774 (m-40) REVERT: q 83 LEU cc_start: 0.5937 (OUTLIER) cc_final: 0.5670 (tm) REVERT: q 112 GLN cc_start: 0.5644 (mp10) cc_final: 0.5297 (pm20) REVERT: q 162 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7487 (ppp-140) REVERT: r 25 LYS cc_start: 0.6700 (OUTLIER) cc_final: 0.5653 (ptpp) REVERT: r 53 ASN cc_start: 0.8462 (m-40) cc_final: 0.8194 (m110) REVERT: r 109 SER cc_start: 0.5059 (OUTLIER) cc_final: 0.4849 (t) REVERT: r 132 ARG cc_start: 0.6901 (ttm110) cc_final: 0.6656 (mtm110) REVERT: s 96 MET cc_start: 0.2928 (OUTLIER) cc_final: 0.2230 (ptm) REVERT: s 154 ARG cc_start: 0.8078 (mtt90) cc_final: 0.7842 (mtt90) REVERT: s 197 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7291 (m-30) REVERT: t 96 MET cc_start: 0.2891 (OUTLIER) cc_final: 0.1396 (tpp) REVERT: u 83 LEU cc_start: 0.5605 (OUTLIER) cc_final: 0.5264 (mm) REVERT: u 96 MET cc_start: 0.3051 (ptt) cc_final: 0.2435 (mtm) REVERT: u 112 GLN cc_start: 0.6054 (mp10) cc_final: 0.5612 (mp10) REVERT: u 197 ASP cc_start: 0.8211 (OUTLIER) cc_final: 0.7850 (m-30) REVERT: u 214 MET cc_start: 0.8724 (mtm) cc_final: 0.8499 (mtm) REVERT: v 55 MET cc_start: 0.8976 (mtp) cc_final: 0.7915 (mtp) REVERT: v 57 ASN cc_start: 0.8064 (m-40) cc_final: 0.7787 (m-40) REVERT: v 83 LEU cc_start: 0.5940 (OUTLIER) cc_final: 0.5671 (tm) REVERT: v 112 GLN cc_start: 0.5563 (mp10) cc_final: 0.5236 (pm20) REVERT: v 162 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7490 (ppp-140) REVERT: w 109 SER cc_start: 0.5058 (OUTLIER) cc_final: 0.4854 (t) REVERT: w 132 ARG cc_start: 0.6912 (ttm110) cc_final: 0.6670 (mtm110) REVERT: x 96 MET cc_start: 0.3138 (OUTLIER) cc_final: 0.2481 (ptm) REVERT: x 197 ASP cc_start: 0.7929 (OUTLIER) cc_final: 0.7288 (m-30) outliers start: 298 outliers final: 108 residues processed: 1864 average time/residue: 2.2063 time to fit residues: 5305.5394 Evaluate side-chains 1851 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 1653 time to evaluate : 8.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 187 GLU Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 25 LYS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 187 GLU Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 25 LYS Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 109 SER Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 96 MET Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 25 LYS Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 96 MET Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 187 GLU Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 25 LYS Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 162 ARG Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 187 GLU Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 25 LYS Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 96 MET Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 25 LYS Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 96 MET Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 187 GLU Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 25 LYS Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 187 GLU Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 25 LYS Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 109 SER Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 96 MET Chi-restraints excluded: chain s residue 162 ARG Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 25 LYS Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 96 MET Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 20.0000 chunk 508 optimal weight: 1.9990 chunk 759 optimal weight: 40.0000 chunk 383 optimal weight: 0.3980 chunk 249 optimal weight: 30.0000 chunk 246 optimal weight: 10.0000 chunk 808 optimal weight: 4.9990 chunk 866 optimal weight: 5.9990 chunk 629 optimal weight: 9.9990 chunk 118 optimal weight: 8.9990 chunk 1000 optimal weight: 50.0000 overall best weight: 4.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN D 74 ASN F 57 ASN G 57 ASN H 74 ASN I 74 ASN K 57 ASN L 57 ASN M 74 ASN N 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN S 74 ASN T 21 ASN U 57 ASN V 57 ASN W 74 ASN X 74 ASN Y 21 ASN Z 21 ASN Z 57 ASN 0 57 ASN 1 74 ASN 2 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 7 74 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN c 74 ASN e 57 ASN f 57 ASN g 74 ASN h 74 ASN i 21 ASN j 21 ASN j 57 ASN k 57 ASN l 74 ASN m 74 ASN o 57 ASN p 57 ASN q 74 ASN r 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN w 74 ASN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.4864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.967 110460 Z= 2.110 Angle : 1.757 48.051 151620 Z= 0.640 Chirality : 0.125 1.896 16920 Planarity : 0.006 0.078 18840 Dihedral : 18.836 113.193 19188 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 2.61 % Allowed : 14.81 % Favored : 82.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.07), residues: 13140 helix: 1.43 (0.05), residues: 8580 sheet: -0.47 (0.20), residues: 540 loop : -0.01 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP R 184 HIS 0.004 0.001 HIS Q 12 PHE 0.015 0.003 PHE J 168 TYR 0.012 0.001 TYR c 169 ARG 0.015 0.001 ARG P 143 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1941 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1645 time to evaluate : 8.669 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.6045 (mmm) cc_final: 0.5753 (mmt) REVERT: A 96 MET cc_start: 0.2881 (OUTLIER) cc_final: 0.1390 (tpp) REVERT: A 187 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7749 (mt-10) REVERT: B 83 LEU cc_start: 0.5656 (OUTLIER) cc_final: 0.5334 (mm) REVERT: B 96 MET cc_start: 0.3053 (ptt) cc_final: 0.2537 (mtm) REVERT: B 182 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8103 (mttm) REVERT: B 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7985 (m-30) REVERT: C 55 MET cc_start: 0.8945 (mtp) cc_final: 0.7783 (mtp) REVERT: C 57 ASN cc_start: 0.8076 (m-40) cc_final: 0.7809 (m-40) REVERT: C 83 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5825 (tm) REVERT: C 132 ARG cc_start: 0.7093 (mtp180) cc_final: 0.6802 (ptp-110) REVERT: C 162 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7523 (ppp-140) REVERT: D 86 VAL cc_start: 0.4250 (OUTLIER) cc_final: 0.4023 (p) REVERT: D 132 ARG cc_start: 0.7001 (ttm110) cc_final: 0.6708 (mtm110) REVERT: E 197 ASP cc_start: 0.8136 (OUTLIER) cc_final: 0.7504 (m-30) REVERT: F 35 GLU cc_start: 0.8135 (pt0) cc_final: 0.7876 (pm20) REVERT: F 96 MET cc_start: 0.2793 (OUTLIER) cc_final: 0.1328 (tpp) REVERT: G 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5329 (mm) REVERT: G 96 MET cc_start: 0.3039 (ptt) cc_final: 0.2518 (mtm) REVERT: G 182 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.8103 (mttm) REVERT: G 197 ASP cc_start: 0.8318 (OUTLIER) cc_final: 0.7983 (m-30) REVERT: H 55 MET cc_start: 0.8958 (mtp) cc_final: 0.7916 (mtp) REVERT: H 57 ASN cc_start: 0.8080 (m-40) cc_final: 0.7807 (m-40) REVERT: H 83 LEU cc_start: 0.6098 (OUTLIER) cc_final: 0.5820 (tm) REVERT: H 162 ARG cc_start: 0.7764 (OUTLIER) cc_final: 0.7527 (ppp-140) REVERT: I 86 VAL cc_start: 0.4250 (OUTLIER) cc_final: 0.4027 (p) REVERT: I 132 ARG cc_start: 0.6989 (ttm110) cc_final: 0.6699 (mtm110) REVERT: J 197 ASP cc_start: 0.8072 (OUTLIER) cc_final: 0.7483 (m-30) REVERT: K 10 MET cc_start: 0.5996 (mmm) cc_final: 0.5699 (mmt) REVERT: K 96 MET cc_start: 0.2804 (OUTLIER) cc_final: 0.1344 (tpp) REVERT: K 187 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7746 (mt-10) REVERT: L 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5328 (mm) REVERT: L 96 MET cc_start: 0.3035 (ptt) cc_final: 0.2512 (mtm) REVERT: L 182 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8103 (mttm) REVERT: L 197 ASP cc_start: 0.8322 (OUTLIER) cc_final: 0.7985 (m-30) REVERT: M 55 MET cc_start: 0.8956 (mtp) cc_final: 0.7920 (mtp) REVERT: M 57 ASN cc_start: 0.8078 (m-40) cc_final: 0.7812 (m-40) REVERT: M 83 LEU cc_start: 0.6092 (OUTLIER) cc_final: 0.5818 (tm) REVERT: M 162 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7555 (ppp-140) REVERT: N 86 VAL cc_start: 0.4260 (OUTLIER) cc_final: 0.4039 (p) REVERT: N 109 SER cc_start: 0.5063 (OUTLIER) cc_final: 0.4829 (t) REVERT: N 132 ARG cc_start: 0.6990 (ttm110) cc_final: 0.6700 (mtm110) REVERT: O 16 SER cc_start: 0.8802 (OUTLIER) cc_final: 0.8599 (t) REVERT: O 197 ASP cc_start: 0.8068 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: P 10 MET cc_start: 0.6009 (mmm) cc_final: 0.5730 (mmt) REVERT: P 96 MET cc_start: 0.2882 (OUTLIER) cc_final: 0.1394 (tpp) REVERT: Q 83 LEU cc_start: 0.5665 (OUTLIER) cc_final: 0.5346 (mm) REVERT: Q 96 MET cc_start: 0.3050 (ptt) cc_final: 0.2389 (mtp) REVERT: Q 182 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.8113 (mttm) REVERT: Q 197 ASP cc_start: 0.8318 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: R 55 MET cc_start: 0.8946 (mtp) cc_final: 0.7773 (mtp) REVERT: R 57 ASN cc_start: 0.8086 (m-40) cc_final: 0.7819 (m-40) REVERT: R 83 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5823 (tm) REVERT: R 162 ARG cc_start: 0.7784 (OUTLIER) cc_final: 0.7551 (ppp-140) REVERT: S 86 VAL cc_start: 0.4250 (OUTLIER) cc_final: 0.4036 (p) REVERT: S 132 ARG cc_start: 0.7002 (ttm110) cc_final: 0.6713 (mtm110) REVERT: T 197 ASP cc_start: 0.8032 (OUTLIER) cc_final: 0.7472 (m-30) REVERT: U 10 MET cc_start: 0.6029 (mmm) cc_final: 0.5738 (mmt) REVERT: U 96 MET cc_start: 0.2811 (OUTLIER) cc_final: 0.1337 (tpp) REVERT: U 187 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7747 (mt-10) REVERT: V 83 LEU cc_start: 0.5658 (OUTLIER) cc_final: 0.5316 (mm) REVERT: V 96 MET cc_start: 0.3045 (ptt) cc_final: 0.2385 (mtp) REVERT: V 182 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8102 (mttm) REVERT: V 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7981 (m-30) REVERT: W 55 MET cc_start: 0.8945 (mtp) cc_final: 0.7781 (mtp) REVERT: W 57 ASN cc_start: 0.8085 (m-40) cc_final: 0.7818 (m-40) REVERT: W 83 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5827 (tm) REVERT: W 132 ARG cc_start: 0.7095 (mtp180) cc_final: 0.6805 (ptp-110) REVERT: W 162 ARG cc_start: 0.7786 (OUTLIER) cc_final: 0.7554 (ppp-140) REVERT: X 53 ASN cc_start: 0.8579 (m-40) cc_final: 0.8351 (m110) REVERT: X 86 VAL cc_start: 0.4243 (OUTLIER) cc_final: 0.4019 (p) REVERT: Y 197 ASP cc_start: 0.8069 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: Z 10 MET cc_start: 0.6039 (mmm) cc_final: 0.5745 (mmt) REVERT: Z 96 MET cc_start: 0.2796 (OUTLIER) cc_final: 0.2053 (mtm) REVERT: 0 83 LEU cc_start: 0.5659 (OUTLIER) cc_final: 0.5330 (mm) REVERT: 0 96 MET cc_start: 0.3029 (ptt) cc_final: 0.2368 (mtp) REVERT: 0 182 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8100 (mttm) REVERT: 0 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7983 (m-30) REVERT: 1 55 MET cc_start: 0.8951 (mtp) cc_final: 0.7773 (mtp) REVERT: 1 57 ASN cc_start: 0.8074 (m-40) cc_final: 0.7804 (m-40) REVERT: 1 83 LEU cc_start: 0.6091 (OUTLIER) cc_final: 0.5812 (tm) REVERT: 1 162 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7528 (ppp-140) REVERT: 2 86 VAL cc_start: 0.4247 (OUTLIER) cc_final: 0.4024 (p) REVERT: 2 132 ARG cc_start: 0.6999 (ttm110) cc_final: 0.6708 (mtm110) REVERT: 3 197 ASP cc_start: 0.8033 (OUTLIER) cc_final: 0.7474 (m-30) REVERT: 4 10 MET cc_start: 0.5995 (mmm) cc_final: 0.5698 (mmt) REVERT: 4 96 MET cc_start: 0.2802 (OUTLIER) cc_final: 0.1331 (tpp) REVERT: 4 187 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7746 (mt-10) REVERT: 5 83 LEU cc_start: 0.5660 (OUTLIER) cc_final: 0.5329 (mm) REVERT: 5 96 MET cc_start: 0.3034 (ptt) cc_final: 0.2377 (mtp) REVERT: 5 182 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.8104 (mttm) REVERT: 5 197 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.7983 (m-30) REVERT: 6 55 MET cc_start: 0.8950 (mtp) cc_final: 0.7924 (mtp) REVERT: 6 57 ASN cc_start: 0.8081 (m-40) cc_final: 0.7814 (m-40) REVERT: 6 83 LEU cc_start: 0.6090 (OUTLIER) cc_final: 0.5815 (tm) REVERT: 6 162 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7478 (ppp-140) REVERT: 7 86 VAL cc_start: 0.4262 (OUTLIER) cc_final: 0.4040 (p) REVERT: 7 132 ARG cc_start: 0.6989 (ttm110) cc_final: 0.6697 (mtm110) REVERT: 8 197 ASP cc_start: 0.8070 (OUTLIER) cc_final: 0.7482 (m-30) REVERT: 9 10 MET cc_start: 0.6003 (mmm) cc_final: 0.5733 (mmt) REVERT: 9 96 MET cc_start: 0.2814 (OUTLIER) cc_final: 0.1343 (tpp) REVERT: a 83 LEU cc_start: 0.5659 (OUTLIER) cc_final: 0.5328 (mm) REVERT: a 96 MET cc_start: 0.3044 (ptt) cc_final: 0.2378 (mtp) REVERT: a 182 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8102 (mttm) REVERT: a 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: b 55 MET cc_start: 0.8988 (mtp) cc_final: 0.7819 (mtp) REVERT: b 57 ASN cc_start: 0.8069 (m-40) cc_final: 0.7797 (m-40) REVERT: b 83 LEU cc_start: 0.6094 (OUTLIER) cc_final: 0.5817 (tm) REVERT: b 132 ARG cc_start: 0.7087 (mtp180) cc_final: 0.6803 (ptp-110) REVERT: b 162 ARG cc_start: 0.7768 (OUTLIER) cc_final: 0.7533 (ppp-140) REVERT: c 86 VAL cc_start: 0.4263 (OUTLIER) cc_final: 0.4043 (p) REVERT: c 132 ARG cc_start: 0.7007 (ttm110) cc_final: 0.6715 (mtm110) REVERT: d 39 MET cc_start: 0.9264 (mtp) cc_final: 0.8954 (mtp) REVERT: d 197 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7483 (m-30) REVERT: e 10 MET cc_start: 0.6031 (mmm) cc_final: 0.5741 (mmt) REVERT: e 96 MET cc_start: 0.2816 (OUTLIER) cc_final: 0.1348 (tpp) REVERT: e 187 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7746 (mt-10) REVERT: f 83 LEU cc_start: 0.5659 (OUTLIER) cc_final: 0.5332 (mm) REVERT: f 96 MET cc_start: 0.3052 (ptt) cc_final: 0.2532 (mtm) REVERT: f 182 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.8074 (mttm) REVERT: f 197 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7986 (m-30) REVERT: g 55 MET cc_start: 0.8963 (mtp) cc_final: 0.7807 (mtp) REVERT: g 57 ASN cc_start: 0.8088 (m-40) cc_final: 0.7822 (m-40) REVERT: g 83 LEU cc_start: 0.6100 (OUTLIER) cc_final: 0.5830 (tm) REVERT: g 132 ARG cc_start: 0.7094 (mtp180) cc_final: 0.6804 (ptp-110) REVERT: g 162 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7545 (ppp-140) REVERT: h 53 ASN cc_start: 0.8582 (m-40) cc_final: 0.8357 (m110) REVERT: h 86 VAL cc_start: 0.4244 (OUTLIER) cc_final: 0.4024 (p) REVERT: h 132 ARG cc_start: 0.6999 (ttm110) cc_final: 0.6705 (mtm110) REVERT: i 197 ASP cc_start: 0.8068 (OUTLIER) cc_final: 0.7479 (m-30) REVERT: j 35 GLU cc_start: 0.8130 (pt0) cc_final: 0.7871 (pm20) REVERT: j 96 MET cc_start: 0.2800 (OUTLIER) cc_final: 0.1334 (tpp) REVERT: k 83 LEU cc_start: 0.5662 (OUTLIER) cc_final: 0.5333 (mm) REVERT: k 96 MET cc_start: 0.3053 (ptt) cc_final: 0.2522 (mtm) REVERT: k 182 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.8075 (mttm) REVERT: k 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7985 (m-30) REVERT: l 55 MET cc_start: 0.8952 (mtp) cc_final: 0.7769 (mtp) REVERT: l 57 ASN cc_start: 0.8087 (m-40) cc_final: 0.7814 (m-40) REVERT: l 83 LEU cc_start: 0.6095 (OUTLIER) cc_final: 0.5818 (tm) REVERT: l 162 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7529 (ppp-140) REVERT: m 86 VAL cc_start: 0.4250 (OUTLIER) cc_final: 0.4030 (p) REVERT: m 132 ARG cc_start: 0.6999 (ttm110) cc_final: 0.6704 (mtm110) REVERT: n 197 ASP cc_start: 0.8067 (OUTLIER) cc_final: 0.7481 (m-30) REVERT: o 10 MET cc_start: 0.5994 (mmm) cc_final: 0.5693 (mmt) REVERT: o 96 MET cc_start: 0.2807 (OUTLIER) cc_final: 0.1343 (tpp) REVERT: o 187 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7747 (mt-10) REVERT: p 83 LEU cc_start: 0.5660 (OUTLIER) cc_final: 0.5329 (mm) REVERT: p 96 MET cc_start: 0.3036 (ptt) cc_final: 0.2514 (mtm) REVERT: p 182 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.8077 (mttm) REVERT: p 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: q 55 MET cc_start: 0.8952 (mtp) cc_final: 0.7909 (mtp) REVERT: q 57 ASN cc_start: 0.8083 (m-40) cc_final: 0.7815 (m-40) REVERT: q 83 LEU cc_start: 0.6093 (OUTLIER) cc_final: 0.5817 (tm) REVERT: q 162 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7545 (ppp-140) REVERT: r 86 VAL cc_start: 0.4257 (OUTLIER) cc_final: 0.4041 (p) REVERT: r 109 SER cc_start: 0.5069 (OUTLIER) cc_final: 0.4833 (t) REVERT: r 132 ARG cc_start: 0.6990 (ttm110) cc_final: 0.6700 (mtm110) REVERT: s 16 SER cc_start: 0.8755 (OUTLIER) cc_final: 0.8552 (t) REVERT: s 197 ASP cc_start: 0.8069 (OUTLIER) cc_final: 0.7484 (m-30) REVERT: t 10 MET cc_start: 0.5983 (mmm) cc_final: 0.5704 (mmt) REVERT: t 96 MET cc_start: 0.2820 (OUTLIER) cc_final: 0.1345 (tpp) REVERT: u 83 LEU cc_start: 0.5664 (OUTLIER) cc_final: 0.5333 (mm) REVERT: u 96 MET cc_start: 0.3054 (ptt) cc_final: 0.2533 (mtm) REVERT: u 182 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.8118 (mttm) REVERT: u 197 ASP cc_start: 0.8320 (OUTLIER) cc_final: 0.7987 (m-30) REVERT: v 55 MET cc_start: 0.8943 (mtp) cc_final: 0.7771 (mtp) REVERT: v 57 ASN cc_start: 0.8087 (m-40) cc_final: 0.7820 (m-40) REVERT: v 83 LEU cc_start: 0.6096 (OUTLIER) cc_final: 0.5824 (tm) REVERT: v 162 ARG cc_start: 0.7785 (OUTLIER) cc_final: 0.7554 (ppp-140) REVERT: w 86 VAL cc_start: 0.4253 (OUTLIER) cc_final: 0.4030 (p) REVERT: w 109 SER cc_start: 0.5091 (OUTLIER) cc_final: 0.4837 (t) REVERT: w 132 ARG cc_start: 0.7005 (ttm110) cc_final: 0.6709 (mtm110) REVERT: x 39 MET cc_start: 0.9258 (mtp) cc_final: 0.8834 (mtp) REVERT: x 197 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7482 (m-30) outliers start: 296 outliers final: 117 residues processed: 1784 average time/residue: 2.2499 time to fit residues: 5162.0419 Evaluate side-chains 1827 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1603 time to evaluate : 8.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 187 GLU Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 25 LYS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 162 ARG Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 162 ARG Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 187 GLU Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 25 LYS Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 109 SER Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 162 ARG Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 162 ARG Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 187 GLU Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 25 LYS Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 162 ARG Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 2 residue 86 VAL Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 162 ARG Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 187 GLU Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 25 LYS Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 162 ARG Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 25 LYS Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 162 ARG Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 187 GLU Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 25 LYS Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 162 ARG Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 162 ARG Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 187 GLU Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 25 LYS Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 109 SER Chi-restraints excluded: chain s residue 16 SER Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 162 ARG Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 25 LYS Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 162 ARG Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 9.9990 chunk 1218 optimal weight: 7.9990 chunk 1112 optimal weight: 0.0000 chunk 1185 optimal weight: 8.9990 chunk 713 optimal weight: 9.9990 chunk 516 optimal weight: 40.0000 chunk 930 optimal weight: 5.9990 chunk 363 optimal weight: 4.9990 chunk 1071 optimal weight: 9.9990 chunk 1121 optimal weight: 9.9990 chunk 1181 optimal weight: 7.9990 overall best weight: 5.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN F 57 ASN G 57 ASN H 74 ASN K 57 ASN L 57 ASN M 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN U 57 ASN V 57 ASN W 74 ASN Z 57 ASN 0 57 ASN 1 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN e 57 ASN f 57 ASN g 74 ASN j 57 ASN k 57 ASN l 74 ASN o 57 ASN p 57 ASN q 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN x 21 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.4918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.966 110460 Z= 2.111 Angle : 1.766 48.341 151620 Z= 0.648 Chirality : 0.124 1.918 16920 Planarity : 0.006 0.080 18840 Dihedral : 18.892 111.941 19188 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.68 % Favored : 99.32 % Rotamer: Outliers : 2.34 % Allowed : 15.26 % Favored : 82.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.07), residues: 13140 helix: 1.23 (0.05), residues: 8640 sheet: -0.56 (0.20), residues: 540 loop : 0.04 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP 6 184 HIS 0.004 0.001 HIS Q 12 PHE 0.016 0.003 PHE E 168 TYR 0.011 0.002 TYR 7 169 ARG 0.017 0.001 ARG j 143 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1912 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1647 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 MET cc_start: 0.5989 (mmm) cc_final: 0.5679 (mmt) REVERT: A 35 GLU cc_start: 0.8144 (pt0) cc_final: 0.7889 (pm20) REVERT: A 96 MET cc_start: 0.2953 (OUTLIER) cc_final: 0.1354 (tpp) REVERT: A 187 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7748 (mt-10) REVERT: B 83 LEU cc_start: 0.5662 (OUTLIER) cc_final: 0.5318 (mm) REVERT: B 96 MET cc_start: 0.3050 (ptt) cc_final: 0.2400 (mtp) REVERT: B 182 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8120 (mttm) REVERT: B 197 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.8005 (m-30) REVERT: C 55 MET cc_start: 0.8995 (mtp) cc_final: 0.7816 (mtp) REVERT: C 57 ASN cc_start: 0.8084 (m-40) cc_final: 0.7816 (m-40) REVERT: C 83 LEU cc_start: 0.6105 (OUTLIER) cc_final: 0.5819 (tm) REVERT: C 132 ARG cc_start: 0.7083 (mtp180) cc_final: 0.6776 (ptp-110) REVERT: C 162 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7516 (ppp-140) REVERT: D 53 ASN cc_start: 0.8600 (m-40) cc_final: 0.8372 (m110) REVERT: D 86 VAL cc_start: 0.4372 (OUTLIER) cc_final: 0.4163 (p) REVERT: D 132 ARG cc_start: 0.6976 (ttm110) cc_final: 0.6706 (mtm110) REVERT: E 197 ASP cc_start: 0.8124 (OUTLIER) cc_final: 0.7549 (m-30) REVERT: F 35 GLU cc_start: 0.8154 (pt0) cc_final: 0.7903 (pm20) REVERT: F 96 MET cc_start: 0.2799 (OUTLIER) cc_final: 0.1325 (tpp) REVERT: G 83 LEU cc_start: 0.5657 (OUTLIER) cc_final: 0.5316 (mm) REVERT: G 96 MET cc_start: 0.3029 (ptt) cc_final: 0.2386 (mtp) REVERT: G 182 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8117 (mttm) REVERT: G 197 ASP cc_start: 0.8342 (OUTLIER) cc_final: 0.8015 (m-30) REVERT: H 55 MET cc_start: 0.8981 (mtp) cc_final: 0.7926 (mtp) REVERT: H 57 ASN cc_start: 0.8065 (m-40) cc_final: 0.7799 (m-40) REVERT: H 83 LEU cc_start: 0.6093 (OUTLIER) cc_final: 0.5806 (tm) REVERT: H 162 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7514 (ppp-140) REVERT: I 132 ARG cc_start: 0.6967 (ttm110) cc_final: 0.6695 (mtm110) REVERT: J 197 ASP cc_start: 0.8125 (OUTLIER) cc_final: 0.7549 (m-30) REVERT: K 10 MET cc_start: 0.5898 (mmm) cc_final: 0.5597 (mmt) REVERT: K 35 GLU cc_start: 0.8148 (pt0) cc_final: 0.7894 (pm20) REVERT: K 96 MET cc_start: 0.2817 (OUTLIER) cc_final: 0.1335 (tpp) REVERT: K 187 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7747 (mt-10) REVERT: L 83 LEU cc_start: 0.5701 (OUTLIER) cc_final: 0.5358 (mm) REVERT: L 96 MET cc_start: 0.3032 (ptt) cc_final: 0.2390 (mtp) REVERT: L 182 LYS cc_start: 0.8377 (OUTLIER) cc_final: 0.8121 (mttm) REVERT: L 197 ASP cc_start: 0.8335 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: M 55 MET cc_start: 0.8960 (mtp) cc_final: 0.7916 (mtp) REVERT: M 57 ASN cc_start: 0.8085 (m-40) cc_final: 0.7819 (m-40) REVERT: M 83 LEU cc_start: 0.6090 (OUTLIER) cc_final: 0.5803 (tm) REVERT: M 162 ARG cc_start: 0.7795 (OUTLIER) cc_final: 0.7541 (ppp-140) REVERT: N 109 SER cc_start: 0.5068 (OUTLIER) cc_final: 0.4831 (t) REVERT: N 132 ARG cc_start: 0.6970 (ttm110) cc_final: 0.6700 (mtm110) REVERT: O 16 SER cc_start: 0.8804 (OUTLIER) cc_final: 0.8587 (t) REVERT: O 197 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: P 10 MET cc_start: 0.5951 (mmm) cc_final: 0.5708 (mmt) REVERT: P 35 GLU cc_start: 0.8122 (pt0) cc_final: 0.7879 (pm20) REVERT: P 96 MET cc_start: 0.2892 (OUTLIER) cc_final: 0.1310 (tpp) REVERT: Q 83 LEU cc_start: 0.5662 (OUTLIER) cc_final: 0.5321 (mm) REVERT: Q 96 MET cc_start: 0.3042 (ptt) cc_final: 0.2398 (mtp) REVERT: Q 182 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8119 (mttm) REVERT: Q 197 ASP cc_start: 0.8345 (OUTLIER) cc_final: 0.8018 (m-30) REVERT: R 55 MET cc_start: 0.8984 (mtp) cc_final: 0.7813 (mtp) REVERT: R 57 ASN cc_start: 0.8089 (m-40) cc_final: 0.7821 (m-40) REVERT: R 83 LEU cc_start: 0.6101 (OUTLIER) cc_final: 0.5814 (tm) REVERT: R 162 ARG cc_start: 0.7782 (OUTLIER) cc_final: 0.7527 (ppp-140) REVERT: S 132 ARG cc_start: 0.6979 (ttm110) cc_final: 0.6706 (mtm110) REVERT: T 197 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7533 (m-30) REVERT: U 10 MET cc_start: 0.6009 (mmm) cc_final: 0.5727 (mmt) REVERT: U 35 GLU cc_start: 0.8123 (pt0) cc_final: 0.7877 (pm20) REVERT: U 96 MET cc_start: 0.2822 (OUTLIER) cc_final: 0.1338 (tpp) REVERT: U 187 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7746 (mt-10) REVERT: V 83 LEU cc_start: 0.5658 (OUTLIER) cc_final: 0.5311 (mm) REVERT: V 96 MET cc_start: 0.3043 (ptt) cc_final: 0.2396 (mtp) REVERT: V 182 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8120 (mttm) REVERT: V 197 ASP cc_start: 0.8334 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: W 55 MET cc_start: 0.8996 (mtp) cc_final: 0.7816 (mtp) REVERT: W 57 ASN cc_start: 0.8085 (m-40) cc_final: 0.7817 (m-40) REVERT: W 83 LEU cc_start: 0.6104 (OUTLIER) cc_final: 0.5818 (tm) REVERT: W 132 ARG cc_start: 0.7083 (mtp180) cc_final: 0.6772 (ptp-110) REVERT: W 162 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7528 (ppp-140) REVERT: X 53 ASN cc_start: 0.8598 (m-40) cc_final: 0.8370 (m110) REVERT: Y 197 ASP cc_start: 0.8124 (OUTLIER) cc_final: 0.7550 (m-30) REVERT: Z 35 GLU cc_start: 0.8148 (pt0) cc_final: 0.7899 (pm20) REVERT: Z 96 MET cc_start: 0.2809 (OUTLIER) cc_final: 0.2058 (mtm) REVERT: 0 83 LEU cc_start: 0.5658 (OUTLIER) cc_final: 0.5318 (mm) REVERT: 0 96 MET cc_start: 0.3016 (ptt) cc_final: 0.2371 (mtp) REVERT: 0 182 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8118 (mttm) REVERT: 0 197 ASP cc_start: 0.8356 (OUTLIER) cc_final: 0.8031 (m-30) REVERT: 1 55 MET cc_start: 0.8987 (mtp) cc_final: 0.7953 (mtp) REVERT: 1 57 ASN cc_start: 0.8085 (m-40) cc_final: 0.7813 (m-40) REVERT: 1 83 LEU cc_start: 0.6090 (OUTLIER) cc_final: 0.5802 (tm) REVERT: 1 162 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7510 (ppp-140) REVERT: 2 132 ARG cc_start: 0.6976 (ttm110) cc_final: 0.6701 (mtm110) REVERT: 3 197 ASP cc_start: 0.8138 (OUTLIER) cc_final: 0.7526 (m-30) REVERT: 4 10 MET cc_start: 0.5896 (mmm) cc_final: 0.5593 (mmt) REVERT: 4 35 GLU cc_start: 0.8148 (pt0) cc_final: 0.7897 (pm20) REVERT: 4 96 MET cc_start: 0.2810 (OUTLIER) cc_final: 0.1330 (tpp) REVERT: 4 187 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7749 (mt-10) REVERT: 5 83 LEU cc_start: 0.5700 (OUTLIER) cc_final: 0.5358 (mm) REVERT: 5 96 MET cc_start: 0.3027 (ptt) cc_final: 0.2377 (mtp) REVERT: 5 182 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8121 (mttm) REVERT: 5 197 ASP cc_start: 0.8334 (OUTLIER) cc_final: 0.8006 (m-30) REVERT: 6 55 MET cc_start: 0.8958 (mtp) cc_final: 0.7924 (mtp) REVERT: 6 57 ASN cc_start: 0.8086 (m-40) cc_final: 0.7817 (m-40) REVERT: 6 83 LEU cc_start: 0.6088 (OUTLIER) cc_final: 0.5802 (tm) REVERT: 6 162 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7515 (ppp-140) REVERT: 7 132 ARG cc_start: 0.6971 (ttm110) cc_final: 0.6699 (mtm110) REVERT: 8 197 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7553 (m-30) REVERT: 9 10 MET cc_start: 0.5954 (mmm) cc_final: 0.5710 (mmt) REVERT: 9 35 GLU cc_start: 0.8129 (pt0) cc_final: 0.7878 (pm20) REVERT: 9 96 MET cc_start: 0.2825 (OUTLIER) cc_final: 0.1342 (tpp) REVERT: a 83 LEU cc_start: 0.5693 (OUTLIER) cc_final: 0.5348 (mm) REVERT: a 96 MET cc_start: 0.3035 (ptt) cc_final: 0.2388 (mtp) REVERT: a 182 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8118 (mttm) REVERT: a 197 ASP cc_start: 0.8336 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: b 55 MET cc_start: 0.8985 (mtp) cc_final: 0.7946 (mtp) REVERT: b 57 ASN cc_start: 0.8079 (m-40) cc_final: 0.7810 (m-40) REVERT: b 83 LEU cc_start: 0.6098 (OUTLIER) cc_final: 0.5810 (tm) REVERT: b 132 ARG cc_start: 0.7084 (mtp180) cc_final: 0.6775 (ptp-110) REVERT: b 162 ARG cc_start: 0.7775 (OUTLIER) cc_final: 0.7520 (ppp-140) REVERT: c 132 ARG cc_start: 0.6980 (ttm110) cc_final: 0.6708 (mtm110) REVERT: d 39 MET cc_start: 0.9230 (mtp) cc_final: 0.8975 (mtm) REVERT: d 197 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7553 (m-30) REVERT: e 10 MET cc_start: 0.6013 (mmm) cc_final: 0.5730 (mmt) REVERT: e 35 GLU cc_start: 0.8123 (pt0) cc_final: 0.7876 (pm20) REVERT: e 96 MET cc_start: 0.2829 (OUTLIER) cc_final: 0.1344 (tpp) REVERT: e 187 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7748 (mt-10) REVERT: f 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5321 (mm) REVERT: f 96 MET cc_start: 0.3046 (ptt) cc_final: 0.2400 (mtp) REVERT: f 182 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.8081 (mttm) REVERT: f 197 ASP cc_start: 0.8335 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: g 55 MET cc_start: 0.8994 (mtp) cc_final: 0.7818 (mtp) REVERT: g 57 ASN cc_start: 0.8084 (m-40) cc_final: 0.7816 (m-40) REVERT: g 83 LEU cc_start: 0.6106 (OUTLIER) cc_final: 0.5820 (tm) REVERT: g 132 ARG cc_start: 0.7084 (mtp180) cc_final: 0.6773 (ptp-110) REVERT: g 162 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7537 (ppp-140) REVERT: h 53 ASN cc_start: 0.8601 (m-40) cc_final: 0.8373 (m110) REVERT: h 132 ARG cc_start: 0.6976 (ttm110) cc_final: 0.6704 (mtm110) REVERT: i 197 ASP cc_start: 0.8123 (OUTLIER) cc_final: 0.7542 (m-30) REVERT: i 214 MET cc_start: 0.8813 (mtm) cc_final: 0.8560 (mtm) REVERT: j 10 MET cc_start: 0.5935 (mmm) cc_final: 0.5698 (mmt) REVERT: j 35 GLU cc_start: 0.8157 (pt0) cc_final: 0.7913 (pm20) REVERT: j 96 MET cc_start: 0.2808 (OUTLIER) cc_final: 0.1335 (tpp) REVERT: k 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5318 (mm) REVERT: k 96 MET cc_start: 0.3042 (ptt) cc_final: 0.2387 (mtp) REVERT: k 182 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8080 (mttm) REVERT: k 197 ASP cc_start: 0.8334 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: l 55 MET cc_start: 0.8965 (mtp) cc_final: 0.7929 (mtp) REVERT: l 57 ASN cc_start: 0.8087 (m-40) cc_final: 0.7815 (m-40) REVERT: l 83 LEU cc_start: 0.6094 (OUTLIER) cc_final: 0.5806 (tm) REVERT: l 162 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7514 (ppp-140) REVERT: m 132 ARG cc_start: 0.6972 (ttm110) cc_final: 0.6700 (mtm110) REVERT: n 197 ASP cc_start: 0.8136 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: n 214 MET cc_start: 0.8833 (mtm) cc_final: 0.8572 (mtm) REVERT: o 10 MET cc_start: 0.5980 (mmm) cc_final: 0.5687 (mmt) REVERT: o 96 MET cc_start: 0.2817 (OUTLIER) cc_final: 0.1338 (tpp) REVERT: o 187 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7748 (mt-10) REVERT: p 83 LEU cc_start: 0.5700 (OUTLIER) cc_final: 0.5357 (mm) REVERT: p 96 MET cc_start: 0.3027 (ptt) cc_final: 0.2388 (mtp) REVERT: p 182 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.8092 (mttm) REVERT: p 197 ASP cc_start: 0.8337 (OUTLIER) cc_final: 0.8008 (m-30) REVERT: q 55 MET cc_start: 0.8982 (mtp) cc_final: 0.7934 (mtp) REVERT: q 57 ASN cc_start: 0.8084 (m-40) cc_final: 0.7815 (m-40) REVERT: q 83 LEU cc_start: 0.6088 (OUTLIER) cc_final: 0.5802 (tm) REVERT: q 162 ARG cc_start: 0.7784 (OUTLIER) cc_final: 0.7530 (ppp-140) REVERT: r 53 ASN cc_start: 0.8605 (m-40) cc_final: 0.8378 (m110) REVERT: r 109 SER cc_start: 0.5072 (OUTLIER) cc_final: 0.4839 (t) REVERT: r 132 ARG cc_start: 0.6970 (ttm110) cc_final: 0.6700 (mtm110) REVERT: s 16 SER cc_start: 0.8806 (OUTLIER) cc_final: 0.8588 (t) REVERT: s 197 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7531 (m-30) REVERT: s 214 MET cc_start: 0.8783 (mtm) cc_final: 0.8526 (mtm) REVERT: t 10 MET cc_start: 0.5950 (mmm) cc_final: 0.5711 (mmt) REVERT: t 35 GLU cc_start: 0.8120 (pt0) cc_final: 0.7877 (pm20) REVERT: t 96 MET cc_start: 0.2894 (OUTLIER) cc_final: 0.1304 (tpp) REVERT: u 83 LEU cc_start: 0.5656 (OUTLIER) cc_final: 0.5315 (mm) REVERT: u 96 MET cc_start: 0.3045 (ptt) cc_final: 0.2406 (mtp) REVERT: u 182 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8089 (mttm) REVERT: u 197 ASP cc_start: 0.8335 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: v 55 MET cc_start: 0.8987 (mtp) cc_final: 0.7956 (mtp) REVERT: v 57 ASN cc_start: 0.8082 (m-40) cc_final: 0.7817 (m-40) REVERT: v 83 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5811 (tm) REVERT: v 162 ARG cc_start: 0.7791 (OUTLIER) cc_final: 0.7540 (ppp-140) REVERT: w 132 ARG cc_start: 0.6979 (ttm110) cc_final: 0.6713 (mtm110) REVERT: x 197 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7552 (m-30) outliers start: 265 outliers final: 105 residues processed: 1771 average time/residue: 2.3088 time to fit residues: 5267.6191 Evaluate side-chains 1821 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1621 time to evaluate : 8.624 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 187 GLU Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 25 LYS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 187 GLU Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 25 LYS Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 109 SER Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 187 GLU Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 25 LYS Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 162 ARG Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 187 GLU Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 187 GLU Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 25 LYS Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 25 LYS Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 162 ARG Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 187 GLU Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 25 LYS Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 109 SER Chi-restraints excluded: chain s residue 16 SER Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 162 ARG Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 25 LYS Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 3.9990 chunk 1253 optimal weight: 3.9990 chunk 765 optimal weight: 0.7980 chunk 594 optimal weight: 30.0000 chunk 871 optimal weight: 5.9990 chunk 1315 optimal weight: 0.8980 chunk 1210 optimal weight: 40.0000 chunk 1047 optimal weight: 9.9990 chunk 108 optimal weight: 7.9990 chunk 808 optimal weight: 0.8980 chunk 642 optimal weight: 5.9990 overall best weight: 2.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN E 21 ASN F 57 ASN G 57 ASN H 74 ASN K 57 ASN L 57 ASN M 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN U 57 ASN V 57 ASN W 74 ASN Z 57 ASN 0 57 ASN 1 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN e 57 ASN f 57 ASN g 74 ASN j 57 ASN k 57 ASN l 74 ASN o 57 ASN p 57 ASN q 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.4880 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.960 110460 Z= 2.098 Angle : 1.718 48.635 151620 Z= 0.617 Chirality : 0.118 1.864 16920 Planarity : 0.006 0.082 18840 Dihedral : 18.705 109.317 19188 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 7.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.74 % Favored : 99.26 % Rotamer: Outliers : 1.97 % Allowed : 15.59 % Favored : 82.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.61 (0.07), residues: 13140 helix: 1.67 (0.05), residues: 8580 sheet: -0.35 (0.20), residues: 540 loop : 0.09 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 3 184 HIS 0.003 0.000 HIS a 12 PHE 0.009 0.002 PHE l 32 TYR 0.010 0.001 TYR c 169 ARG 0.021 0.001 ARG o 143 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26280 Ramachandran restraints generated. 13140 Oldfield, 0 Emsley, 13140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1915 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1692 time to evaluate : 8.677 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 10 MET cc_start: 0.6023 (mmm) cc_final: 0.5715 (mmt) REVERT: A 96 MET cc_start: 0.2839 (OUTLIER) cc_final: 0.2119 (mtm) REVERT: B 83 LEU cc_start: 0.5601 (OUTLIER) cc_final: 0.5267 (mm) REVERT: B 96 MET cc_start: 0.2862 (ptt) cc_final: 0.2441 (mtp) REVERT: B 112 GLN cc_start: 0.5896 (mp10) cc_final: 0.5605 (mp10) REVERT: B 182 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8154 (mttm) REVERT: B 197 ASP cc_start: 0.8179 (OUTLIER) cc_final: 0.7814 (m-30) REVERT: C 55 MET cc_start: 0.8982 (mtp) cc_final: 0.7899 (mtp) REVERT: C 57 ASN cc_start: 0.8066 (m-40) cc_final: 0.7781 (m-40) REVERT: C 83 LEU cc_start: 0.5780 (OUTLIER) cc_final: 0.5502 (tm) REVERT: C 112 GLN cc_start: 0.5774 (mp10) cc_final: 0.5289 (pm20) REVERT: C 132 ARG cc_start: 0.7116 (mtp180) cc_final: 0.6900 (ptp-110) REVERT: C 143 ARG cc_start: 0.8178 (ttm110) cc_final: 0.7941 (ttm-80) REVERT: C 162 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.7459 (ppp-140) REVERT: D 53 ASN cc_start: 0.8426 (m-40) cc_final: 0.8160 (m110) REVERT: D 132 ARG cc_start: 0.6885 (ttm110) cc_final: 0.6614 (mtm110) REVERT: E 68 MET cc_start: 0.7863 (ttm) cc_final: 0.7374 (ttm) REVERT: E 154 ARG cc_start: 0.8073 (mtt90) cc_final: 0.7841 (mtt90) REVERT: E 197 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7348 (m-30) REVERT: F 10 MET cc_start: 0.5471 (mmt) cc_final: 0.5041 (mmp) REVERT: F 96 MET cc_start: 0.2824 (OUTLIER) cc_final: 0.2130 (mtm) REVERT: G 83 LEU cc_start: 0.5593 (OUTLIER) cc_final: 0.5257 (mm) REVERT: G 96 MET cc_start: 0.2845 (ptt) cc_final: 0.2432 (mtp) REVERT: G 112 GLN cc_start: 0.5927 (mp10) cc_final: 0.5629 (mp10) REVERT: G 182 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8150 (mttm) REVERT: G 197 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7820 (m-30) REVERT: H 55 MET cc_start: 0.8962 (mtp) cc_final: 0.7851 (mtp) REVERT: H 57 ASN cc_start: 0.8020 (m-40) cc_final: 0.7741 (m-40) REVERT: H 83 LEU cc_start: 0.5770 (OUTLIER) cc_final: 0.5489 (tm) REVERT: H 112 GLN cc_start: 0.5728 (mp10) cc_final: 0.5232 (pm20) REVERT: H 143 ARG cc_start: 0.8338 (ttm-80) cc_final: 0.8027 (ttm-80) REVERT: H 162 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.7432 (ppp-140) REVERT: I 132 ARG cc_start: 0.6877 (ttm110) cc_final: 0.6606 (mtm110) REVERT: J 154 ARG cc_start: 0.8073 (mtt90) cc_final: 0.7839 (mtt90) REVERT: J 197 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7345 (m-30) REVERT: K 10 MET cc_start: 0.6006 (mmm) cc_final: 0.5733 (mmt) REVERT: K 70 LYS cc_start: 0.7696 (mtmt) cc_final: 0.7484 (mtmt) REVERT: K 96 MET cc_start: 0.2837 (OUTLIER) cc_final: 0.2146 (mtm) REVERT: L 83 LEU cc_start: 0.5644 (OUTLIER) cc_final: 0.5296 (mm) REVERT: L 96 MET cc_start: 0.2842 (ptt) cc_final: 0.2532 (mtm) REVERT: L 112 GLN cc_start: 0.5893 (mp10) cc_final: 0.5609 (mp10) REVERT: L 182 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8153 (mttm) REVERT: L 197 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7817 (m-30) REVERT: M 55 MET cc_start: 0.8969 (mtp) cc_final: 0.7867 (mtp) REVERT: M 57 ASN cc_start: 0.8028 (m-40) cc_final: 0.7749 (m-40) REVERT: M 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5494 (tm) REVERT: M 112 GLN cc_start: 0.5771 (mp10) cc_final: 0.5333 (pm20) REVERT: M 132 ARG cc_start: 0.6935 (mtm110) cc_final: 0.6729 (ptp-110) REVERT: M 143 ARG cc_start: 0.8341 (ttm-80) cc_final: 0.8029 (ttm-80) REVERT: M 162 ARG cc_start: 0.7707 (OUTLIER) cc_final: 0.7436 (ppp-140) REVERT: N 53 ASN cc_start: 0.8506 (m-40) cc_final: 0.8261 (m110) REVERT: N 132 ARG cc_start: 0.6880 (ttm110) cc_final: 0.6606 (mtm110) REVERT: O 68 MET cc_start: 0.7859 (ttm) cc_final: 0.7357 (ttm) REVERT: O 154 ARG cc_start: 0.8069 (mtt90) cc_final: 0.7839 (mtt90) REVERT: O 197 ASP cc_start: 0.7907 (OUTLIER) cc_final: 0.7349 (m-30) REVERT: P 10 MET cc_start: 0.5983 (mmm) cc_final: 0.5698 (mmm) REVERT: P 96 MET cc_start: 0.2846 (OUTLIER) cc_final: 0.2122 (mtm) REVERT: Q 83 LEU cc_start: 0.5606 (OUTLIER) cc_final: 0.5265 (mm) REVERT: Q 96 MET cc_start: 0.2865 (ptt) cc_final: 0.2442 (mtp) REVERT: Q 112 GLN cc_start: 0.5926 (mp10) cc_final: 0.5635 (mp10) REVERT: Q 182 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8166 (mttm) REVERT: Q 197 ASP cc_start: 0.8174 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: R 55 MET cc_start: 0.8975 (mtp) cc_final: 0.7897 (mtp) REVERT: R 57 ASN cc_start: 0.8071 (m-40) cc_final: 0.7787 (m-40) REVERT: R 83 LEU cc_start: 0.5783 (OUTLIER) cc_final: 0.5498 (tm) REVERT: R 112 GLN cc_start: 0.5771 (mp10) cc_final: 0.5285 (pm20) REVERT: R 132 ARG cc_start: 0.6945 (mtm110) cc_final: 0.6735 (ptp-110) REVERT: R 143 ARG cc_start: 0.8334 (ttm-80) cc_final: 0.8020 (ttm-80) REVERT: R 162 ARG cc_start: 0.7702 (OUTLIER) cc_final: 0.7432 (ppp-140) REVERT: S 53 ASN cc_start: 0.8497 (m-40) cc_final: 0.8251 (m110) REVERT: S 132 ARG cc_start: 0.6890 (ttm110) cc_final: 0.6615 (mtm110) REVERT: T 68 MET cc_start: 0.7872 (ttm) cc_final: 0.7384 (ttm) REVERT: T 154 ARG cc_start: 0.8070 (mtt90) cc_final: 0.7842 (mtt90) REVERT: T 214 MET cc_start: 0.8739 (mtm) cc_final: 0.8486 (mtm) REVERT: U 10 MET cc_start: 0.5996 (mmm) cc_final: 0.5731 (mmt) REVERT: U 96 MET cc_start: 0.2830 (OUTLIER) cc_final: 0.2144 (mtm) REVERT: V 83 LEU cc_start: 0.5647 (OUTLIER) cc_final: 0.5294 (mm) REVERT: V 96 MET cc_start: 0.2853 (ptt) cc_final: 0.2430 (mtp) REVERT: V 112 GLN cc_start: 0.5891 (mp10) cc_final: 0.5600 (mp10) REVERT: V 182 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8153 (mttm) REVERT: V 197 ASP cc_start: 0.8170 (OUTLIER) cc_final: 0.7816 (m-30) REVERT: W 55 MET cc_start: 0.8989 (mtp) cc_final: 0.7892 (mtp) REVERT: W 57 ASN cc_start: 0.8065 (m-40) cc_final: 0.7780 (m-40) REVERT: W 83 LEU cc_start: 0.5775 (OUTLIER) cc_final: 0.5491 (tm) REVERT: W 112 GLN cc_start: 0.5774 (mp10) cc_final: 0.5289 (pm20) REVERT: W 132 ARG cc_start: 0.7108 (mtp180) cc_final: 0.6896 (ptp-110) REVERT: W 143 ARG cc_start: 0.8331 (ttm-80) cc_final: 0.8015 (ttm-80) REVERT: W 162 ARG cc_start: 0.7703 (OUTLIER) cc_final: 0.7461 (ppp-140) REVERT: X 53 ASN cc_start: 0.8430 (m-40) cc_final: 0.8161 (m110) REVERT: Y 154 ARG cc_start: 0.8071 (mtt90) cc_final: 0.7842 (mtt90) REVERT: Y 197 ASP cc_start: 0.7902 (OUTLIER) cc_final: 0.7344 (m-30) REVERT: Z 10 MET cc_start: 0.5869 (mmm) cc_final: 0.5599 (mmm) REVERT: Z 96 MET cc_start: 0.2832 (OUTLIER) cc_final: 0.2141 (mtm) REVERT: 0 83 LEU cc_start: 0.5589 (OUTLIER) cc_final: 0.5253 (mm) REVERT: 0 96 MET cc_start: 0.2833 (ptt) cc_final: 0.2415 (mtp) REVERT: 0 112 GLN cc_start: 0.5925 (mp10) cc_final: 0.5627 (mp10) REVERT: 0 182 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8148 (mttm) REVERT: 0 197 ASP cc_start: 0.8174 (OUTLIER) cc_final: 0.7824 (m-30) REVERT: 1 55 MET cc_start: 0.8968 (mtp) cc_final: 0.7878 (mtp) REVERT: 1 57 ASN cc_start: 0.8035 (m-40) cc_final: 0.7749 (m-40) REVERT: 1 83 LEU cc_start: 0.5766 (OUTLIER) cc_final: 0.5487 (tm) REVERT: 1 112 GLN cc_start: 0.5730 (mp10) cc_final: 0.5232 (pm20) REVERT: 1 143 ARG cc_start: 0.8337 (ttm-80) cc_final: 0.8025 (ttm-80) REVERT: 1 162 ARG cc_start: 0.7694 (OUTLIER) cc_final: 0.7429 (ppp-140) REVERT: 2 132 ARG cc_start: 0.6886 (ttm110) cc_final: 0.6613 (mtm110) REVERT: 3 154 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7843 (mtt90) REVERT: 3 214 MET cc_start: 0.8752 (mtm) cc_final: 0.8478 (mtm) REVERT: 4 4 GLN cc_start: 0.6633 (OUTLIER) cc_final: 0.6415 (mm-40) REVERT: 4 10 MET cc_start: 0.6000 (mmm) cc_final: 0.5714 (mmt) REVERT: 4 96 MET cc_start: 0.2820 (OUTLIER) cc_final: 0.2134 (mtm) REVERT: 5 83 LEU cc_start: 0.5645 (OUTLIER) cc_final: 0.5300 (mm) REVERT: 5 96 MET cc_start: 0.2949 (ptt) cc_final: 0.2510 (mtp) REVERT: 5 112 GLN cc_start: 0.5898 (mp10) cc_final: 0.5609 (mp10) REVERT: 5 182 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8152 (mttm) REVERT: 5 197 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7817 (m-30) REVERT: 6 55 MET cc_start: 0.8963 (mtp) cc_final: 0.7868 (mtp) REVERT: 6 57 ASN cc_start: 0.8029 (m-40) cc_final: 0.7748 (m-40) REVERT: 6 83 LEU cc_start: 0.5773 (OUTLIER) cc_final: 0.5491 (tm) REVERT: 6 112 GLN cc_start: 0.5783 (mp10) cc_final: 0.5344 (pm20) REVERT: 6 143 ARG cc_start: 0.8339 (ttm-80) cc_final: 0.8027 (ttm-80) REVERT: 6 162 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.7434 (ppp-140) REVERT: 7 132 ARG cc_start: 0.6884 (ttm110) cc_final: 0.6609 (mtm110) REVERT: 8 154 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7841 (mtt90) REVERT: 8 197 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7350 (m-30) REVERT: 9 10 MET cc_start: 0.5977 (mmm) cc_final: 0.5693 (mmm) REVERT: 9 96 MET cc_start: 0.2838 (OUTLIER) cc_final: 0.2152 (mtm) REVERT: a 83 LEU cc_start: 0.5639 (OUTLIER) cc_final: 0.5301 (mm) REVERT: a 96 MET cc_start: 0.2852 (ptt) cc_final: 0.2432 (mtp) REVERT: a 112 GLN cc_start: 0.5927 (mp10) cc_final: 0.5634 (mp10) REVERT: a 182 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8149 (mttm) REVERT: a 197 ASP cc_start: 0.8173 (OUTLIER) cc_final: 0.7815 (m-30) REVERT: b 55 MET cc_start: 0.8979 (mtp) cc_final: 0.7884 (mtp) REVERT: b 57 ASN cc_start: 0.8052 (m-40) cc_final: 0.7774 (m-40) REVERT: b 83 LEU cc_start: 0.5775 (OUTLIER) cc_final: 0.5493 (tm) REVERT: b 112 GLN cc_start: 0.5728 (mp10) cc_final: 0.5237 (pm20) REVERT: b 132 ARG cc_start: 0.7112 (mtp180) cc_final: 0.6896 (ptp-110) REVERT: b 143 ARG cc_start: 0.8179 (ttm110) cc_final: 0.7944 (ttm-80) REVERT: b 162 ARG cc_start: 0.7702 (OUTLIER) cc_final: 0.7460 (ppp-140) REVERT: c 53 ASN cc_start: 0.8498 (m-40) cc_final: 0.8249 (m110) REVERT: c 132 ARG cc_start: 0.6894 (ttm110) cc_final: 0.6618 (mtm110) REVERT: d 39 MET cc_start: 0.9205 (mtp) cc_final: 0.8966 (mtm) REVERT: d 68 MET cc_start: 0.7870 (ttm) cc_final: 0.7367 (ttm) REVERT: d 154 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7841 (mtt90) REVERT: d 197 ASP cc_start: 0.7902 (OUTLIER) cc_final: 0.7344 (m-30) REVERT: e 10 MET cc_start: 0.5924 (mmm) cc_final: 0.5721 (mmt) REVERT: e 96 MET cc_start: 0.2841 (OUTLIER) cc_final: 0.2149 (mtm) REVERT: f 83 LEU cc_start: 0.5601 (OUTLIER) cc_final: 0.5267 (mm) REVERT: f 96 MET cc_start: 0.2863 (ptt) cc_final: 0.2440 (mtp) REVERT: f 112 GLN cc_start: 0.5893 (mp10) cc_final: 0.5599 (mp10) REVERT: f 182 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8168 (mttm) REVERT: f 197 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7816 (m-30) REVERT: g 55 MET cc_start: 0.8983 (mtp) cc_final: 0.7898 (mtp) REVERT: g 57 ASN cc_start: 0.8065 (m-40) cc_final: 0.7782 (m-40) REVERT: g 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5495 (tm) REVERT: g 112 GLN cc_start: 0.5722 (mp10) cc_final: 0.5236 (pm20) REVERT: g 132 ARG cc_start: 0.7108 (mtp180) cc_final: 0.6896 (ptp-110) REVERT: g 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7997 (ttm-80) REVERT: g 162 ARG cc_start: 0.7703 (OUTLIER) cc_final: 0.7463 (ppp-140) REVERT: h 53 ASN cc_start: 0.8435 (m-40) cc_final: 0.8170 (m110) REVERT: h 132 ARG cc_start: 0.6889 (ttm110) cc_final: 0.6614 (mtm110) REVERT: i 68 MET cc_start: 0.7852 (ttm) cc_final: 0.7380 (ttm) REVERT: i 154 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7840 (mtt90) REVERT: i 197 ASP cc_start: 0.7912 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: i 214 MET cc_start: 0.8752 (mtm) cc_final: 0.8508 (mtm) REVERT: j 10 MET cc_start: 0.5838 (mmm) cc_final: 0.5534 (mmt) REVERT: j 96 MET cc_start: 0.2835 (OUTLIER) cc_final: 0.2145 (mtm) REVERT: k 83 LEU cc_start: 0.5592 (OUTLIER) cc_final: 0.5261 (mm) REVERT: k 96 MET cc_start: 0.2963 (ptt) cc_final: 0.2607 (mtm) REVERT: k 112 GLN cc_start: 0.5922 (mp10) cc_final: 0.5628 (mp10) REVERT: k 182 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.8163 (mttm) REVERT: k 197 ASP cc_start: 0.8181 (OUTLIER) cc_final: 0.7818 (m-30) REVERT: l 55 MET cc_start: 0.8974 (mtp) cc_final: 0.7878 (mtp) REVERT: l 57 ASN cc_start: 0.8037 (m-40) cc_final: 0.7755 (m-40) REVERT: l 83 LEU cc_start: 0.5771 (OUTLIER) cc_final: 0.5491 (tm) REVERT: l 112 GLN cc_start: 0.5729 (mp10) cc_final: 0.5230 (pm20) REVERT: l 143 ARG cc_start: 0.8176 (ttm110) cc_final: 0.7945 (ttm-80) REVERT: l 162 ARG cc_start: 0.7699 (OUTLIER) cc_final: 0.7463 (ppp-140) REVERT: m 53 ASN cc_start: 0.8495 (m-40) cc_final: 0.8238 (m110) REVERT: m 132 ARG cc_start: 0.6882 (ttm110) cc_final: 0.6608 (mtm110) REVERT: n 68 MET cc_start: 0.7863 (ttm) cc_final: 0.7399 (ttm) REVERT: n 154 ARG cc_start: 0.8070 (mtt90) cc_final: 0.7842 (mtt90) REVERT: n 197 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7356 (m-30) REVERT: n 214 MET cc_start: 0.8767 (mtm) cc_final: 0.8538 (mtm) REVERT: o 10 MET cc_start: 0.6008 (mmm) cc_final: 0.5744 (mmt) REVERT: o 96 MET cc_start: 0.2834 (OUTLIER) cc_final: 0.2144 (mtm) REVERT: p 83 LEU cc_start: 0.5646 (OUTLIER) cc_final: 0.5306 (mm) REVERT: p 96 MET cc_start: 0.2843 (ptt) cc_final: 0.2424 (mtp) REVERT: p 182 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.8166 (mttm) REVERT: p 197 ASP cc_start: 0.8170 (OUTLIER) cc_final: 0.7816 (m-30) REVERT: q 55 MET cc_start: 0.8966 (mtp) cc_final: 0.7856 (mtp) REVERT: q 57 ASN cc_start: 0.8024 (m-40) cc_final: 0.7747 (m-40) REVERT: q 83 LEU cc_start: 0.5775 (OUTLIER) cc_final: 0.5494 (tm) REVERT: q 112 GLN cc_start: 0.5711 (mp10) cc_final: 0.5211 (pm20) REVERT: q 143 ARG cc_start: 0.8339 (ttm-80) cc_final: 0.8029 (ttm-80) REVERT: q 162 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.7434 (ppp-140) REVERT: r 53 ASN cc_start: 0.8507 (m-40) cc_final: 0.8262 (m110) REVERT: r 132 ARG cc_start: 0.6881 (ttm110) cc_final: 0.6609 (mtm110) REVERT: s 68 MET cc_start: 0.7863 (ttm) cc_final: 0.7398 (ttm) REVERT: s 154 ARG cc_start: 0.8071 (mtt90) cc_final: 0.7845 (mtt90) REVERT: s 197 ASP cc_start: 0.7916 (OUTLIER) cc_final: 0.7357 (m-30) REVERT: s 214 MET cc_start: 0.8774 (mtm) cc_final: 0.8539 (mtm) REVERT: t 10 MET cc_start: 0.5981 (mmm) cc_final: 0.5700 (mmm) REVERT: t 96 MET cc_start: 0.2845 (OUTLIER) cc_final: 0.2150 (mtm) REVERT: u 83 LEU cc_start: 0.5640 (OUTLIER) cc_final: 0.5294 (mm) REVERT: u 96 MET cc_start: 0.2868 (ptt) cc_final: 0.2440 (mtp) REVERT: u 112 GLN cc_start: 0.5934 (mp10) cc_final: 0.5639 (mp10) REVERT: u 182 LYS cc_start: 0.8438 (OUTLIER) cc_final: 0.8163 (mttm) REVERT: u 197 ASP cc_start: 0.8181 (OUTLIER) cc_final: 0.7824 (m-30) REVERT: v 55 MET cc_start: 0.8980 (mtp) cc_final: 0.7895 (mtp) REVERT: v 57 ASN cc_start: 0.8064 (m-40) cc_final: 0.7781 (m-40) REVERT: v 83 LEU cc_start: 0.5784 (OUTLIER) cc_final: 0.5502 (tm) REVERT: v 112 GLN cc_start: 0.5725 (mp10) cc_final: 0.5220 (pm20) REVERT: v 143 ARG cc_start: 0.8177 (ttm110) cc_final: 0.7942 (ttm-80) REVERT: v 162 ARG cc_start: 0.7702 (OUTLIER) cc_final: 0.7449 (ppp-140) REVERT: w 132 ARG cc_start: 0.6892 (ttm110) cc_final: 0.6617 (mtm110) REVERT: x 39 MET cc_start: 0.9188 (mtt) cc_final: 0.8707 (mtt) REVERT: x 68 MET cc_start: 0.7868 (ttm) cc_final: 0.7396 (ttm) REVERT: x 154 ARG cc_start: 0.8071 (mtt90) cc_final: 0.7838 (mtt90) REVERT: x 197 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7349 (m-30) outliers start: 223 outliers final: 108 residues processed: 1783 average time/residue: 2.2511 time to fit residues: 5164.4719 Evaluate side-chains 1857 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1666 time to evaluate : 8.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain A residue 96 MET Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 25 LYS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 162 ARG Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 197 ASP Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 25 LYS Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 25 LYS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 162 ARG Chi-restraints excluded: chain G residue 182 LYS Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 197 ASP Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 96 MET Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 25 LYS Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 162 ARG Chi-restraints excluded: chain L residue 182 LYS Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 197 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 162 ARG Chi-restraints excluded: chain Q residue 182 LYS Chi-restraints excluded: chain Q residue 197 ASP Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 197 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 96 MET Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 25 LYS Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 162 ARG Chi-restraints excluded: chain V residue 182 LYS Chi-restraints excluded: chain V residue 197 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 197 ASP Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 96 MET Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 25 LYS Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 162 ARG Chi-restraints excluded: chain 0 residue 182 LYS Chi-restraints excluded: chain 0 residue 197 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 197 ASP Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 4 residue 4 GLN Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 96 MET Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 25 LYS Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 162 ARG Chi-restraints excluded: chain 5 residue 182 LYS Chi-restraints excluded: chain 5 residue 197 ASP Chi-restraints excluded: chain 6 residue 29 GLU Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 197 ASP Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 83 LEU Chi-restraints excluded: chain 9 residue 96 MET Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 162 ARG Chi-restraints excluded: chain a residue 182 LYS Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain e residue 96 MET Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 25 LYS Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 162 ARG Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 96 MET Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 162 ARG Chi-restraints excluded: chain k residue 182 LYS Chi-restraints excluded: chain k residue 197 ASP Chi-restraints excluded: chain l residue 25 LYS Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 197 ASP Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 96 MET Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 25 LYS Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 162 ARG Chi-restraints excluded: chain p residue 182 LYS Chi-restraints excluded: chain p residue 197 ASP Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 197 ASP Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain t residue 96 MET Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 25 LYS Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 162 ARG Chi-restraints excluded: chain u residue 182 LYS Chi-restraints excluded: chain u residue 197 ASP Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 197 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 162 ARG Chi-restraints excluded: chain x residue 197 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 9.9990 chunk 1115 optimal weight: 2.9990 chunk 320 optimal weight: 30.0000 chunk 965 optimal weight: 0.9990 chunk 154 optimal weight: 30.0000 chunk 291 optimal weight: 10.0000 chunk 1048 optimal weight: 0.0570 chunk 438 optimal weight: 6.9990 chunk 1077 optimal weight: 1.9990 chunk 132 optimal weight: 0.3980 chunk 193 optimal weight: 7.9990 overall best weight: 1.2904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN B 57 ASN C 74 ASN F 57 ASN G 57 ASN H 74 ASN K 57 ASN L 57 ASN M 74 ASN P 57 ASN ** Q 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 57 ASN R 74 ASN U 57 ASN V 57 ASN W 74 ASN X 21 ASN Z 21 ASN Z 57 ASN 0 57 ASN 1 74 ASN 4 57 ASN 5 57 ASN 6 74 ASN 9 57 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 57 ASN b 74 ASN d 21 ASN e 57 ASN f 57 ASN g 74 ASN h 21 ASN j 21 ASN j 57 ASN k 57 ASN l 74 ASN o 57 ASN p 57 ASN q 74 ASN t 57 ASN ** u 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 57 ASN v 74 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4437 r_free = 0.4437 target = 0.218990 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.168821 restraints weight = 105417.864| |-----------------------------------------------------------------------------| r_work (start): 0.3924 rms_B_bonded: 1.93 r_work: 0.3780 rms_B_bonded: 2.28 restraints_weight: 0.5000 r_work: 0.3672 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.3672 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3670 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3670 r_free = 0.3670 target_work(ls_wunit_k1) = 0.143 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 4320 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3666 r_free = 0.3666 target_work(ls_wunit_k1) = 0.142 | | occupancies: max = 1.00 min = 0.04 number of occupancies < 0.1: 1692 | |-----------------------------------------------------------------------------| r_final: 0.3666 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7997 moved from start: 0.4934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.033 0.958 110460 Z= 2.096 Angle : 1.710 48.771 151620 Z= 0.610 Chirality : 0.117 1.879 16920 Planarity : 0.006 0.079 18840 Dihedral : 18.573 109.571 19188 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % Rotamer: Outliers : 1.68 % Allowed : 15.97 % Favored : 82.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.86 (0.07), residues: 13140 helix: 1.84 (0.06), residues: 8580 sheet: -0.14 (0.20), residues: 540 loop : 0.21 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP x 184 HIS 0.003 0.000 HIS Q 12 PHE 0.009 0.001 PHE b 32 TYR 0.009 0.001 TYR I 169 ARG 0.021 0.001 ARG U 143 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 68268.18 seconds wall clock time: 1165 minutes 44.66 seconds (69944.66 seconds total)