Starting phenix.real_space_refine on Sun Mar 10 21:53:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.39 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7urt_26718/03_2024/7urt_26718_updated.pdb" } resolution = 2.39 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= -0.000 sd= 0.111 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 720 5.16 5 C 66120 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: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 107880 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1798 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: 39.85, per 1000 atoms: 0.37 Number of scatterers: 107880 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 720 16.00 P 720 15.00 O 22260 8.00 N 18060 7.00 C 66120 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 "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61103 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97063 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88073 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70093 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43123 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O5 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25143 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34133 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52113 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16153 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7163 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79083 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53911 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71891 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0623 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26941 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89871 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62901 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8961 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98861 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17951 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35931 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44921 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80881 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23345 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95265 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59305 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68295 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41325 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A7 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32335 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5365 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77285 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86275 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14355 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50315 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84477 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48517 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12557 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3567 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57507 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93467 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75487 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39527 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01W9 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30537 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66497 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64699 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91669 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55709 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IB O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28739 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10759 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82679 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46719 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73689 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1769 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37729 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66497 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57507 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93467 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30537 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01W9 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3567 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39527 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48517 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12557 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84477 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75487 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86275 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14355 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41325 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5365 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77285 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50315 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23345 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32335 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59305 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95265 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68295 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A7 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IB O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28739 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64699 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46719 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82679 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10759 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55709 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91669 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73689 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1769 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37729 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79083 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7163 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43123 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34133 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88073 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O5 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70093 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16153 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52113 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25143 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61103 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97063 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71891 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35931 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0623 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53911 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89871 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17951 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98861 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62901 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80881 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44921 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26941 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8961 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77285 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41325 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59305 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86275 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14355 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50315 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5365 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95265 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A7 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23345 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32335 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68295 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IB O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28739 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64699 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46719 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82679 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10759 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1769 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37729 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73689 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55709 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91669 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66497 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3567 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39527 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75487 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30537 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01W9 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84477 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12557 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48517 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57507 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93467 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52113 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16153 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79083 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7163 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88073 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43123 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25143 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70093 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O5 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34133 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97063 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61103 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53911 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71891 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17951 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98861 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80881 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62901 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35931 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89871 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44921 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0623 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26941 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8961 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48481 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57471 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84441 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93431 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12521 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21511 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66461 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75451 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39491 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01V9 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30501 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3531 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77249 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0397 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68259 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5329 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41289 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32299 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86239 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50279 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95229 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59269 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23309 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14319 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88037 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16117 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52077 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34097 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70057 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N5 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0613 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35895 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44885 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62865 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26905 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98825 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8925 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17915 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53875 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80845 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89835 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71855 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73653 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64663 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HB O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28703 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37693 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1733 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82643 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55673 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10723 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46683 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19713 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91633 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43087 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7127 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79047 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25107 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61067 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97027 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26941 O11 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0623 O11 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71891 O11 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35931 O11 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98861 O11 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62901 O11 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8961 O11 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53911 O11 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89871 O11 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80881 O11 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44921 O11 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17951 O11 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19749 O11 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91669 O11 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82679 O11 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55709 O11 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10759 O11 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46719 O11 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48517 O11 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84477 O11 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01W9 O11 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12557 O11 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30537 O11 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66497 O11 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3567 O11 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75487 O11 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39527 O11 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57507 O11 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93467 O11 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21547 O11 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32335 O11 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68295 O11 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A7 O11 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50315 O11 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86275 O11 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14355 O11 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88073 O11 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61103 O11 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97063 O11 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79083 O11 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52113 O11 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16153 O11 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7163 O11 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34133 O11 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O5 O11 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25143 O11 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43123 O11 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70093 O11 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64699 O11 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73689 O11 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IB O11 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28739 O11 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1769 O11 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37729 O11 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5365 O11 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77285 O11 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41325 O11 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23345 O11 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95265 O11 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59305 O11 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5367 O13 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77287 O13 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41327 O13 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68297 O13 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59307 O13 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23347 O13 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95267 O13 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A9 O13 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32337 O13 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50317 O13 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86277 O13 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14357 O13 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17953 O13 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89873 O13 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62903 O13 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26943 O13 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53913 O13 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98863 O13 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71893 O13 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0625 O13 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35933 O13 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44923 O13 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8963 O13 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80883 O13 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66499 O13 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WB O13 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84479 O13 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30539 O13 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48519 O13 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57509 O13 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93469 O13 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12559 O13 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75489 O13 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3569 O13 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39529 O13 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82681 O13 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46721 O13 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64701 O13 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10761 O13 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28741 O13 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00ID O13 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55711 O13 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O13 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91671 O13 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1771 O13 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73691 O13 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37731 O13 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52115 O13 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70095 O13 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88075 O13 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16155 O13 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O7 O13 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34135 O13 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25145 O13 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79085 O13 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7165 O13 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43125 O13 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61105 O13 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97065 O13 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64663 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HB O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28703 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10723 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46683 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55673 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19713 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91633 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82643 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1733 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37693 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73653 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62865 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98825 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26905 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89835 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17915 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53875 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80845 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8925 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44885 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71855 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0613 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35895 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39491 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3531 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21511 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93431 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57471 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75451 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01V9 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66461 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12521 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30501 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48481 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84441 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25107 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97027 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61067 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70057 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88037 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52077 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N5 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34097 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7127 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43087 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16117 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79047 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86239 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50279 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14319 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59269 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23309 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95229 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77249 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5329 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68259 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0397 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32299 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41289 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30539 O13 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WB O13 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66499 O13 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57509 O13 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93469 O13 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75489 O13 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3569 O13 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39529 O13 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84479 O13 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12559 O13 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48519 O13 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43125 O13 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O7 O13 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34135 O13 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79085 O13 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70095 O13 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7165 O13 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97065 O13 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61105 O13 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88075 O13 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16155 O13 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52115 O13 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25145 O13 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1771 O13 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73691 O13 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37731 O13 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00ID O13 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28741 O13 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O13 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91671 O13 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55711 O13 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64701 O13 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82681 O13 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10761 O13 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46721 O13 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98863 O13 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8963 O13 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80883 O13 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26943 O13 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44923 O13 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62903 O13 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17953 O13 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89873 O13 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53913 O13 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35933 O13 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0625 O13 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71893 O13 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5367 O13 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41327 O13 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77287 O13 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86277 O13 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14357 O13 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50317 O13 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23347 O13 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95267 O13 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59307 O13 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A9 O13 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32337 O13 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68297 O13 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86279 O15 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32339 O15 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68299 O15 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AB O15 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14359 O15 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50319 O15 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23349 O15 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95269 O15 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59309 O15 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77289 O15 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41329 O15 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5369 O15 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IF O15 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64703 O15 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46723 O15 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28743 O15 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73693 O15 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37733 O15 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19753 O15 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91673 O15 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82683 O15 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10763 O15 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55713 O15 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1773 O15 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71895 O15 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0627 O15 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35935 O15 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26945 O15 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98865 O15 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62905 O15 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80885 O15 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44925 O15 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8965 O15 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89875 O15 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17955 O15 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53915 O15 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39531 O15 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75491 O15 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3571 O15 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93471 O15 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66501 O15 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WD O15 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84481 O15 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30541 O15 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57511 O15 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48521 O15 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21551 O15 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12561 O15 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97067 O15 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88077 O15 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25147 O15 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70097 O15 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16157 O15 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61107 O15 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7167 O15 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43127 O15 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52117 O15 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79087 O15 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O9 O15 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34137 O15 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73692 O14 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64702 O14 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IE O14 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28742 O14 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91672 O14 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19752 O14 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82682 O14 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1772 O14 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37732 O14 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55712 O14 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10762 O14 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46722 O14 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26944 O14 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98864 O14 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71894 O14 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0626 O14 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35934 O14 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8964 O14 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80884 O14 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44924 O14 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62904 O14 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89874 O14 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17954 O14 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53914 O14 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66500 O14 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WC O14 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57510 O14 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93470 O14 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21550 O14 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30540 O14 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48520 O14 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3570 O14 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84480 O14 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75490 O14 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39530 O14 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12560 O14 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68298 O14 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AA O14 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86278 O14 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50318 O14 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32338 O14 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14358 O14 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5368 O14 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77288 O14 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41328 O14 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59308 O14 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23348 O14 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95268 O14 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79086 O14 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43126 O14 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7166 O14 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88076 O14 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16156 O14 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O8 O14 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34136 O14 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97066 O14 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70096 O14 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52116 O14 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61106 O14 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25146 O14 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73655 O13 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37695 O13 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1735 O13 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64665 O13 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HD O13 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28705 O13 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80847 O13 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44887 O13 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71857 O13 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0615 O13 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35897 O13 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8927 O13 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62867 O13 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98827 O13 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26907 O13 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89837 O13 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17917 O13 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53877 O13 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48483 O13 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55675 O13 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91635 O13 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46685 O13 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82645 O13 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10725 O13 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66463 O13 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19715 O13 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12523 O13 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84443 O13 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VB O13 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30503 O13 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3533 O13 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39493 O13 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75453 O13 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93433 O13 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57473 O13 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21513 O13 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N7 O13 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61069 O13 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97029 O13 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34099 O13 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70059 O13 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25109 O13 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79049 O13 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88039 O13 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16119 O13 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43089 O13 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52079 O13 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7129 O13 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0399 O13 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32301 O13 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68261 O13 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14321 O13 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86241 O13 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50281 O13 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77251 O13 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41291 O13 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5331 O13 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59271 O13 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23311 O13 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95231 O13 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66461 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48481 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57471 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01V9 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30501 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12521 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93431 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21511 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39491 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84441 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75451 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3531 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91633 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1733 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55673 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19713 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37693 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10723 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46683 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82643 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73653 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64663 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HB O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28703 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89835 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0613 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35895 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17915 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80845 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62865 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26905 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98825 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71855 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53875 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8925 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44885 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86239 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77249 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50279 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5329 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14319 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41289 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68259 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0397 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32299 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95229 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59269 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23309 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52077 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88037 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16117 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70057 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43087 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25107 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61067 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97027 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34097 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N5 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7127 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79047 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71860 O16 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0618 O16 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35900 O16 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44890 O16 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53880 O16 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62870 O16 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26910 O16 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98830 O16 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80850 O16 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17920 O16 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8930 O16 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89840 O16 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61072 O16 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97032 O16 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16122 O16 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25112 O16 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88042 O16 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52082 O16 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79052 O16 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43092 O16 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70062 O16 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04NA O16 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34102 O16 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7132 O16 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039C O16 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32304 O16 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14324 O16 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50284 O16 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68264 O16 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86244 O16 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77254 O16 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5334 O16 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23314 O16 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41294 O16 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59274 O16 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95234 O16 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VE O16 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30506 O16 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3536 O16 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75456 O16 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39496 O16 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57476 O16 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66466 O16 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93436 O16 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21516 O16 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48486 O16 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84446 O16 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12526 O16 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73658 O16 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37698 O16 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1738 O16 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82648 O16 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10728 O16 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46688 O16 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64668 O16 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28708 O16 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19718 O16 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55678 O16 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91638 O16 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HG O16 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77253 O15 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41293 O15 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5333 O15 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23313 O15 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32303 O15 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95233 O15 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59273 O15 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68263 O15 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039B O15 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86243 O15 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14323 O15 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50283 O15 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55677 O15 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91637 O15 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19717 O15 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1737 O15 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73657 O15 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37697 O15 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64667 O15 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HF O15 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28707 O15 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82647 O15 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10727 O15 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46687 O15 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66465 O15 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57475 O15 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21515 O15 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93435 O15 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3535 O15 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39495 O15 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84445 O15 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12525 O15 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48485 O15 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VD O15 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30505 O15 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75455 O15 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35899 O15 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0617 O15 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71859 O15 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8929 O15 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80849 O15 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44889 O15 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98829 O15 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26909 O15 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62869 O15 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89839 O15 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17919 O15 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53879 O15 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25111 O15 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61071 O15 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97031 O15 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88041 O15 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52081 O15 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70061 O15 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79051 O15 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7131 O15 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16121 O15 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N9 O15 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43091 O15 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34101 O15 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5370 O16 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77290 O16 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41330 O16 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59310 O16 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23350 O16 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95270 O16 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM34138 O16 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16158 O16 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04OA O16 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88078 O16 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70098 O16 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52118 O16 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25148 O16 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97068 O16 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61108 O16 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7168 O16 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79088 O16 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43128 O16 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55714 O16 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91674 O16 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19754 O16 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82684 O16 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46724 O16 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10764 O16 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64704 O16 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00IG O16 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28744 O16 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73694 O16 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37734 O16 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1774 O16 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14360 O16 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86280 O16 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32340 O16 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50320 O16 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03AC O16 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68300 O16 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84482 O16 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75492 O16 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48522 O16 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39532 O16 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66502 O16 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12562 O16 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3572 O16 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WE O16 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30542 O16 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93472 O16 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57512 O16 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21552 O16 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44926 O16 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8966 O16 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80886 O16 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89876 O16 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17956 O16 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53916 O16 IHP 3 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71896 O16 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0628 O16 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35936 O16 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62906 O16 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26946 O16 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98866 O16 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41289 O11 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86239 O11 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77249 O11 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5329 O11 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68259 O11 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50279 O11 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14319 O11 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59269 O11 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0397 O11 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95229 O11 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32299 O11 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23309 O11 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48481 O11 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93431 O11 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12521 O11 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57471 O11 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21511 O11 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84441 O11 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66461 O11 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30501 O11 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01V9 O11 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39491 O11 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75451 O11 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3531 O11 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91633 O11 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37693 O11 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55673 O11 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73653 O11 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1733 O11 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19713 O11 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64663 O11 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HB O11 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28703 O11 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46683 O11 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82643 O11 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10723 O11 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16117 O11 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52077 O11 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88037 O11 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43087 O11 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79047 O11 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7127 O11 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25107 O11 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70057 O11 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97027 O11 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61067 O11 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N5 O11 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34097 O11 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44885 O11 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0613 O11 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35895 O11 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80845 O11 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8925 O11 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71855 O11 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98825 O11 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26905 O11 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62865 O11 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17915 O11 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89835 O11 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53875 O11 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM70060 O14 IHP c 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM16120 O14 IHP I 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM52080 O14 IHP 2 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM88040 O14 IHP m 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34100 O14 IHP S 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04N8 O14 IHP w 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM28706 O14 IHP P 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00HE O14 IHP t 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM64666 O14 IHP 9 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM73656 O14 IHP e 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM37696 O14 IHP U 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1736 O14 IHP A 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM50282 O14 IHP 1 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM68262 O14 IHP b 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM86242 O14 IHP l 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM77252 O14 IHP g 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM41292 O14 IHP W 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM14322 O14 IHP H 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM59272 O14 IHP 6 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM95232 O14 IHP q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA039A O14 IHP v 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM32302 O14 IHP R 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM23312 O14 IHP M 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5332 O14 IHP C 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM39494 O14 IHP V 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3534 O14 IHP B 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM75454 O14 IHP f 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM48484 O14 IHP 0 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM84444 O14 IHP k 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM12524 O14 IHP G 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM57474 O14 IHP 5 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM21514 O14 IHP L 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM93434 O14 IHP p 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM66464 O14 IHP a 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01VC O14 IHP u 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM30504 O14 IHP Q 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM71858 O14 IHP d 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM62868 O14 IHP 8 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM44888 O14 IHP Y 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM98828 O14 IHP s 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM80848 O14 IHP i 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM53878 O14 IHP 3 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM35898 O14 IHP T 401 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0616 O14 IHP x 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM17918 O14 IHP J 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM89838 O14 IHP n 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM26908 O14 IHP O 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8928 O14 IHP E 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM43090 O14 IHP X 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7130 O14 IHP D 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM79050 O14 IHP h 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM61070 O14 IHP 7 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM97030 O14 IHP r 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM25110 O14 IHP N 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM46686 O14 IHP Z 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM82646 O14 IHP j 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM10726 O14 IHP F 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM91636 O14 IHP o 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM19716 O14 IHP K 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM55676 O14 IHP 4 401 .*. O " rejected from bonding due to valence issues. Atom "HETATM34135 O13 IHP S 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM70095 O13 IHP c 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA04O7 O13 IHP w 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM79085 O13 IHP h 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM43125 O13 IHP X 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 7165 O13 IHP D 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM52115 O13 IHP 2 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM88075 O13 IHP m 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM16155 O13 IHP I 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM25145 O13 IHP N 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM61105 O13 IHP 7 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM97065 O13 IHP r 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM68297 O13 IHP b 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA03A9 O13 IHP v 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM32337 O13 IHP R 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM59307 O13 IHP 6 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM23347 O13 IHP M 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM95267 O13 IHP q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM77287 O13 IHP g 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 5367 O13 IHP C 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM41327 O13 IHP W 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM50317 O13 IHP 1 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM86277 O13 IHP l 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM14357 O13 IHP H 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM57509 O13 IHP 5 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM21549 O13 IHP L 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM93469 O13 IHP p 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM84479 O13 IHP k 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM30539 O13 IHP Q 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM66499 O13 IHP a 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA01WB O13 IHP u 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM75489 O13 IHP f 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM48519 O13 IHP 0 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM12559 O13 IHP G 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3569 O13 IHP B 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM39529 O13 IHP V 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA00ID O13 IHP t 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM28741 O13 IHP P 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM73691 O13 IHP e 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM82681 O13 IHP j 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM64701 O13 IHP 9 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM37731 O13 IHP U 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM10761 O13 IHP F 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM55711 O13 IHP 4 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM91671 O13 IHP o 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM46721 O13 IHP Z 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 1771 O13 IHP A 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM19751 O13 IHP K 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM80883 O13 IHP i 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8963 O13 IHP E 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM44923 O13 IHP Y 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM98863 O13 IHP s 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM62903 O13 IHP 8 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM26943 O13 IHP O 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM35933 O13 IHP T 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM17953 O13 IHP J 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM89873 O13 IHP n 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM71893 O13 IHP d 402 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0625 O13 IHP x 402 .*. O " rejected from bonding due to valence issues. Atom "HETATM53913 O13 IHP 3 402 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=312, symmetry=0 Number of additional bonds: simple=312, symmetry=0 Coordination: Other bonds: Time building additional restraints: 63.80 Conformation dependent library (CDL) restraints added in 14.0 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: 21.59 Creating SS restraints... Processing helix chain 'A' and resid 16 through 29 Processing helix chain 'A' and resid 33 through 45 removed outlier: 4.721A pdb=" N ILE A 37 " --> pdb=" O SER A 33 " (cutoff:3.500A) Proline residue: A 38 - end of helix removed outlier: 3.735A pdb=" N GLU A 45 " --> pdb=" O SER A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR A 58 " --> pdb=" O THR A 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL A 59 " --> pdb=" O MET A 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY A 106 " --> pdb=" O SER A 102 " (cutoff:3.500A) Processing helix chain 'A' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS A 120 " --> pdb=" O GLY A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE A 129 " --> pdb=" O PRO A 125 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE A 153 " --> pdb=" O SER A 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU A 190 " --> pdb=" O THR A 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL A 191 " --> pdb=" O GLU A 187 " (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: 4.722A pdb=" N ILE B 37 " --> pdb=" O SER B 33 " (cutoff:3.500A) Proline residue: B 38 - end of helix removed outlier: 3.735A pdb=" N GLU B 45 " --> pdb=" O SER B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR B 58 " --> pdb=" O THR B 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL B 59 " --> pdb=" O MET B 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY B 106 " --> pdb=" O SER B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE B 129 " --> pdb=" O PRO B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE B 153 " --> pdb=" O SER B 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU B 190 " --> pdb=" O THR B 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL B 191 " --> pdb=" O GLU B 187 " (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: 4.721A pdb=" N ILE C 37 " --> pdb=" O SER C 33 " (cutoff:3.500A) Proline residue: C 38 - end of helix removed outlier: 3.735A pdb=" N GLU C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR C 58 " --> pdb=" O THR C 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL C 59 " --> pdb=" O MET C 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY C 106 " --> pdb=" O SER C 102 " (cutoff:3.500A) Processing helix chain 'C' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS C 120 " --> pdb=" O GLY C 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE C 129 " --> pdb=" O PRO C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE C 153 " --> pdb=" O SER C 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU C 190 " --> pdb=" O THR C 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL C 191 " --> pdb=" O GLU C 187 " (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: 4.722A pdb=" N ILE D 37 " --> pdb=" O SER D 33 " (cutoff:3.500A) Proline residue: D 38 - end of helix removed outlier: 3.736A pdb=" N GLU D 45 " --> pdb=" O SER D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR D 58 " --> pdb=" O THR D 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL D 59 " --> pdb=" O MET D 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY D 106 " --> pdb=" O SER D 102 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS D 120 " --> pdb=" O GLY D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE D 129 " --> pdb=" O PRO D 125 " (cutoff:3.500A) Processing helix chain 'D' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE D 153 " --> pdb=" O SER D 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU D 190 " --> pdb=" O THR D 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL D 191 " --> pdb=" O GLU D 187 " (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: 4.722A pdb=" N ILE E 37 " --> pdb=" O SER E 33 " (cutoff:3.500A) Proline residue: E 38 - end of helix removed outlier: 3.735A pdb=" N GLU E 45 " --> pdb=" O SER E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR E 58 " --> pdb=" O THR E 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL E 59 " --> pdb=" O MET E 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY E 106 " --> pdb=" O SER E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS E 120 " --> pdb=" O GLY E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE E 129 " --> pdb=" O PRO E 125 " (cutoff:3.500A) Processing helix chain 'E' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE E 153 " --> pdb=" O SER E 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU E 190 " --> pdb=" O THR E 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL E 191 " --> pdb=" O GLU E 187 " (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: 4.721A pdb=" N ILE F 37 " --> pdb=" O SER F 33 " (cutoff:3.500A) Proline residue: F 38 - end of helix removed outlier: 3.735A pdb=" N GLU F 45 " --> pdb=" O SER F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR F 58 " --> pdb=" O THR F 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL F 59 " --> pdb=" O MET F 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY F 106 " --> pdb=" O SER F 102 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS F 120 " --> pdb=" O GLY F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE F 129 " --> pdb=" O PRO F 125 " (cutoff:3.500A) Processing helix chain 'F' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE F 153 " --> pdb=" O SER F 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU F 190 " --> pdb=" O THR F 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (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: 4.722A pdb=" N ILE G 37 " --> pdb=" O SER G 33 " (cutoff:3.500A) Proline residue: G 38 - end of helix removed outlier: 3.735A pdb=" N GLU G 45 " --> pdb=" O SER G 41 " (cutoff:3.500A) Processing helix chain 'G' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR G 58 " --> pdb=" O THR G 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL G 59 " --> pdb=" O MET G 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY G 106 " --> pdb=" O SER G 102 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS G 120 " --> pdb=" O GLY G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE G 129 " --> pdb=" O PRO G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE G 153 " --> pdb=" O SER G 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU G 190 " --> pdb=" O THR G 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL G 191 " --> pdb=" O GLU G 187 " (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: 4.721A pdb=" N ILE H 37 " --> pdb=" O SER H 33 " (cutoff:3.500A) Proline residue: H 38 - end of helix removed outlier: 3.735A pdb=" N GLU H 45 " --> pdb=" O SER H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR H 58 " --> pdb=" O THR H 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL H 59 " --> pdb=" O MET H 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY H 106 " --> pdb=" O SER H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS H 120 " --> pdb=" O GLY H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE H 129 " --> pdb=" O PRO H 125 " (cutoff:3.500A) Processing helix chain 'H' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE H 153 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU H 190 " --> pdb=" O THR H 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL H 191 " --> pdb=" O GLU H 187 " (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: 4.722A pdb=" N ILE I 37 " --> pdb=" O SER I 33 " (cutoff:3.500A) Proline residue: I 38 - end of helix removed outlier: 3.736A pdb=" N GLU I 45 " --> pdb=" O SER I 41 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR I 58 " --> pdb=" O THR I 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL I 59 " --> pdb=" O MET I 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY I 106 " --> pdb=" O SER I 102 " (cutoff:3.500A) Processing helix chain 'I' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS I 120 " --> pdb=" O GLY I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE I 129 " --> pdb=" O PRO I 125 " (cutoff:3.500A) Processing helix chain 'I' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE I 153 " --> pdb=" O SER I 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU I 190 " --> pdb=" O THR I 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL I 191 " --> pdb=" O GLU I 187 " (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: 4.722A pdb=" N ILE J 37 " --> pdb=" O SER J 33 " (cutoff:3.500A) Proline residue: J 38 - end of helix removed outlier: 3.735A pdb=" N GLU J 45 " --> pdb=" O SER J 41 " (cutoff:3.500A) Processing helix chain 'J' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR J 58 " --> pdb=" O THR J 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL J 59 " --> pdb=" O MET J 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY J 106 " --> pdb=" O SER J 102 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS J 120 " --> pdb=" O GLY J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE J 129 " --> pdb=" O PRO J 125 " (cutoff:3.500A) Processing helix chain 'J' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE J 153 " --> pdb=" O SER J 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU J 190 " --> pdb=" O THR J 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL J 191 " --> pdb=" O GLU J 187 " (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: 4.721A pdb=" N ILE K 37 " --> pdb=" O SER K 33 " (cutoff:3.500A) Proline residue: K 38 - end of helix removed outlier: 3.735A pdb=" N GLU K 45 " --> pdb=" O SER K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR K 58 " --> pdb=" O THR K 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL K 59 " --> pdb=" O MET K 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY K 106 " --> pdb=" O SER K 102 " (cutoff:3.500A) Processing helix chain 'K' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS K 120 " --> pdb=" O GLY K 116 " (cutoff:3.500A) Processing helix chain 'K' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE K 129 " --> pdb=" O PRO K 125 " (cutoff:3.500A) Processing helix chain 'K' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE K 153 " --> pdb=" O SER K 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU K 190 " --> pdb=" O THR K 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL K 191 " --> pdb=" O GLU K 187 " (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: 4.722A pdb=" N ILE L 37 " --> pdb=" O SER L 33 " (cutoff:3.500A) Proline residue: L 38 - end of helix removed outlier: 3.735A pdb=" N GLU L 45 " --> pdb=" O SER L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR L 58 " --> pdb=" O THR L 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL L 59 " --> pdb=" O MET L 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY L 106 " --> pdb=" O SER L 102 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS L 120 " --> pdb=" O GLY L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE L 129 " --> pdb=" O PRO L 125 " (cutoff:3.500A) Processing helix chain 'L' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE L 153 " --> pdb=" O SER L 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU L 190 " --> pdb=" O THR L 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL L 191 " --> pdb=" O GLU L 187 " (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: 4.721A pdb=" N ILE M 37 " --> pdb=" O SER M 33 " (cutoff:3.500A) Proline residue: M 38 - end of helix removed outlier: 3.735A pdb=" N GLU M 45 " --> pdb=" O SER M 41 " (cutoff:3.500A) Processing helix chain 'M' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL M 59 " --> pdb=" O MET M 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY M 106 " --> pdb=" O SER M 102 " (cutoff:3.500A) Processing helix chain 'M' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS M 120 " --> pdb=" O GLY M 116 " (cutoff:3.500A) Processing helix chain 'M' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE M 129 " --> pdb=" O PRO M 125 " (cutoff:3.500A) Processing helix chain 'M' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE M 153 " --> pdb=" O SER M 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU M 190 " --> pdb=" O THR M 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL M 191 " --> pdb=" O GLU M 187 " (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: 4.722A pdb=" N ILE N 37 " --> pdb=" O SER N 33 " (cutoff:3.500A) Proline residue: N 38 - end of helix removed outlier: 3.736A pdb=" N GLU N 45 " --> pdb=" O SER N 41 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR N 58 " --> pdb=" O THR N 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL N 59 " --> pdb=" O MET N 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY N 106 " --> pdb=" O SER N 102 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS N 120 " --> pdb=" O GLY N 116 " (cutoff:3.500A) Processing helix chain 'N' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE N 129 " --> pdb=" O PRO N 125 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE N 153 " --> pdb=" O SER N 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU N 190 " --> pdb=" O THR N 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL N 191 " --> pdb=" O GLU N 187 " (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: 4.722A pdb=" N ILE O 37 " --> pdb=" O SER O 33 " (cutoff:3.500A) Proline residue: O 38 - end of helix removed outlier: 3.735A pdb=" N GLU O 45 " --> pdb=" O SER O 41 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR O 58 " --> pdb=" O THR O 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL O 59 " --> pdb=" O MET O 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY O 106 " --> pdb=" O SER O 102 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS O 120 " --> pdb=" O GLY O 116 " (cutoff:3.500A) Processing helix chain 'O' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE O 129 " --> pdb=" O PRO O 125 " (cutoff:3.500A) Processing helix chain 'O' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE O 153 " --> pdb=" O SER O 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU O 190 " --> pdb=" O THR O 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL O 191 " --> pdb=" O GLU O 187 " (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: 4.721A pdb=" N ILE P 37 " --> pdb=" O SER P 33 " (cutoff:3.500A) Proline residue: P 38 - end of helix removed outlier: 3.735A pdb=" N GLU P 45 " --> pdb=" O SER P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR P 58 " --> pdb=" O THR P 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL P 59 " --> pdb=" O MET P 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY P 106 " --> pdb=" O SER P 102 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS P 120 " --> pdb=" O GLY P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE P 129 " --> pdb=" O PRO P 125 " (cutoff:3.500A) Processing helix chain 'P' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE P 153 " --> pdb=" O SER P 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU P 190 " --> pdb=" O THR P 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL P 191 " --> pdb=" O GLU P 187 " (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: 4.722A pdb=" N ILE Q 37 " --> pdb=" O SER Q 33 " (cutoff:3.500A) Proline residue: Q 38 - end of helix removed outlier: 3.735A pdb=" N GLU Q 45 " --> pdb=" O SER Q 41 " (cutoff:3.500A) Processing helix chain 'Q' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR Q 58 " --> pdb=" O THR Q 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL Q 59 " --> pdb=" O MET Q 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS Q 120 " --> pdb=" O GLY Q 116 " (cutoff:3.500A) Processing helix chain 'Q' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE Q 129 " --> pdb=" O PRO Q 125 " (cutoff:3.500A) Processing helix chain 'Q' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE Q 153 " --> pdb=" O SER Q 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU Q 190 " --> pdb=" O THR Q 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL Q 191 " --> pdb=" O GLU Q 187 " (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: 4.721A pdb=" N ILE R 37 " --> pdb=" O SER R 33 " (cutoff:3.500A) Proline residue: R 38 - end of helix removed outlier: 3.735A pdb=" N GLU R 45 " --> pdb=" O SER R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL R 59 " --> pdb=" O MET R 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY R 106 " --> pdb=" O SER R 102 " (cutoff:3.500A) Processing helix chain 'R' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS R 120 " --> pdb=" O GLY R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE R 129 " --> pdb=" O PRO R 125 " (cutoff:3.500A) Processing helix chain 'R' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE R 153 " --> pdb=" O SER R 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU R 190 " --> pdb=" O THR R 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL R 191 " --> pdb=" O GLU R 187 " (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: 4.722A pdb=" N ILE S 37 " --> pdb=" O SER S 33 " (cutoff:3.500A) Proline residue: S 38 - end of helix removed outlier: 3.736A pdb=" N GLU S 45 " --> pdb=" O SER S 41 " (cutoff:3.500A) Processing helix chain 'S' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR S 58 " --> pdb=" O THR S 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL S 59 " --> pdb=" O MET S 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY S 106 " --> pdb=" O SER S 102 " (cutoff:3.500A) Processing helix chain 'S' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS S 120 " --> pdb=" O GLY S 116 " (cutoff:3.500A) Processing helix chain 'S' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE S 129 " --> pdb=" O PRO S 125 " (cutoff:3.500A) Processing helix chain 'S' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE S 153 " --> pdb=" O SER S 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU S 190 " --> pdb=" O THR S 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL S 191 " --> pdb=" O GLU S 187 " (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: 4.722A pdb=" N ILE T 37 " --> pdb=" O SER T 33 " (cutoff:3.500A) Proline residue: T 38 - end of helix removed outlier: 3.735A pdb=" N GLU T 45 " --> pdb=" O SER T 41 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR T 58 " --> pdb=" O THR T 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL T 59 " --> pdb=" O MET T 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY T 106 " --> pdb=" O SER T 102 " (cutoff:3.500A) Processing helix chain 'T' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS T 120 " --> pdb=" O GLY T 116 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE T 129 " --> pdb=" O PRO T 125 " (cutoff:3.500A) Processing helix chain 'T' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE T 153 " --> pdb=" O SER T 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU T 190 " --> pdb=" O THR T 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL T 191 " --> pdb=" O GLU T 187 " (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: 4.721A pdb=" N ILE U 37 " --> pdb=" O SER U 33 " (cutoff:3.500A) Proline residue: U 38 - end of helix removed outlier: 3.735A pdb=" N GLU U 45 " --> pdb=" O SER U 41 " (cutoff:3.500A) Processing helix chain 'U' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR U 58 " --> pdb=" O THR U 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL U 59 " --> pdb=" O MET U 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) Processing helix chain 'U' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS U 120 " --> pdb=" O GLY U 116 " (cutoff:3.500A) Processing helix chain 'U' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE U 129 " --> pdb=" O PRO U 125 " (cutoff:3.500A) Processing helix chain 'U' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE U 153 " --> pdb=" O SER U 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU U 190 " --> pdb=" O THR U 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL U 191 " --> pdb=" O GLU U 187 " (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: 4.722A pdb=" N ILE V 37 " --> pdb=" O SER V 33 " (cutoff:3.500A) Proline residue: V 38 - end of helix removed outlier: 3.735A pdb=" N GLU V 45 " --> pdb=" O SER V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR V 58 " --> pdb=" O THR V 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL V 59 " --> pdb=" O MET V 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY V 106 " --> pdb=" O SER V 102 " (cutoff:3.500A) Processing helix chain 'V' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS V 120 " --> pdb=" O GLY V 116 " (cutoff:3.500A) Processing helix chain 'V' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE V 129 " --> pdb=" O PRO V 125 " (cutoff:3.500A) Processing helix chain 'V' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE V 153 " --> pdb=" O SER V 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU V 190 " --> pdb=" O THR V 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL V 191 " --> pdb=" O GLU V 187 " (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: 4.721A pdb=" N ILE W 37 " --> pdb=" O SER W 33 " (cutoff:3.500A) Proline residue: W 38 - end of helix removed outlier: 3.735A pdb=" N GLU W 45 " --> pdb=" O SER W 41 " (cutoff:3.500A) Processing helix chain 'W' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR W 58 " --> pdb=" O THR W 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL W 59 " --> pdb=" O MET W 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY W 106 " --> pdb=" O SER W 102 " (cutoff:3.500A) Processing helix chain 'W' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS W 120 " --> pdb=" O GLY W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE W 129 " --> pdb=" O PRO W 125 " (cutoff:3.500A) Processing helix chain 'W' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE W 153 " --> pdb=" O SER W 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU W 190 " --> pdb=" O THR W 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL W 191 " --> pdb=" O GLU W 187 " (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: 4.722A pdb=" N ILE X 37 " --> pdb=" O SER X 33 " (cutoff:3.500A) Proline residue: X 38 - end of helix removed outlier: 3.736A pdb=" N GLU X 45 " --> pdb=" O SER X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR X 58 " --> pdb=" O THR X 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL X 59 " --> pdb=" O MET X 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY X 106 " --> pdb=" O SER X 102 " (cutoff:3.500A) Processing helix chain 'X' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS X 120 " --> pdb=" O GLY X 116 " (cutoff:3.500A) Processing helix chain 'X' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE X 129 " --> pdb=" O PRO X 125 " (cutoff:3.500A) Processing helix chain 'X' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE X 153 " --> pdb=" O SER X 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU X 190 " --> pdb=" O THR X 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL X 191 " --> pdb=" O GLU X 187 " (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: 4.722A pdb=" N ILE Y 37 " --> pdb=" O SER Y 33 " (cutoff:3.500A) Proline residue: Y 38 - end of helix removed outlier: 3.735A pdb=" N GLU Y 45 " --> pdb=" O SER Y 41 " (cutoff:3.500A) Processing helix chain 'Y' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR Y 58 " --> pdb=" O THR Y 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL Y 59 " --> pdb=" O MET Y 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY Y 106 " --> pdb=" O SER Y 102 " (cutoff:3.500A) Processing helix chain 'Y' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS Y 120 " --> pdb=" O GLY Y 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE Y 129 " --> pdb=" O PRO Y 125 " (cutoff:3.500A) Processing helix chain 'Y' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE Y 153 " --> pdb=" O SER Y 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU Y 190 " --> pdb=" O THR Y 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL Y 191 " --> pdb=" O GLU Y 187 " (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: 4.721A pdb=" N ILE Z 37 " --> pdb=" O SER Z 33 " (cutoff:3.500A) Proline residue: Z 38 - end of helix removed outlier: 3.735A pdb=" N GLU Z 45 " --> pdb=" O SER Z 41 " (cutoff:3.500A) Processing helix chain 'Z' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR Z 58 " --> pdb=" O THR Z 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL Z 59 " --> pdb=" O MET Z 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY Z 106 " --> pdb=" O SER Z 102 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS Z 120 " --> pdb=" O GLY Z 116 " (cutoff:3.500A) Processing helix chain 'Z' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE Z 129 " --> pdb=" O PRO Z 125 " (cutoff:3.500A) Processing helix chain 'Z' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE Z 153 " --> pdb=" O SER Z 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL Z 191 " --> pdb=" O GLU Z 187 " (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: 4.722A pdb=" N ILE 0 37 " --> pdb=" O SER 0 33 " (cutoff:3.500A) Proline residue: 0 38 - end of helix removed outlier: 3.735A pdb=" N GLU 0 45 " --> pdb=" O SER 0 41 " (cutoff:3.500A) Processing helix chain '0' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 0 58 " --> pdb=" O THR 0 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 0 59 " --> pdb=" O MET 0 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 0 106 " --> pdb=" O SER 0 102 " (cutoff:3.500A) Processing helix chain '0' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 0 120 " --> pdb=" O GLY 0 116 " (cutoff:3.500A) Processing helix chain '0' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE 0 129 " --> pdb=" O PRO 0 125 " (cutoff:3.500A) Processing helix chain '0' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 0 153 " --> pdb=" O SER 0 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU 0 190 " --> pdb=" O THR 0 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 0 191 " --> pdb=" O GLU 0 187 " (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: 4.721A pdb=" N ILE 1 37 " --> pdb=" O SER 1 33 " (cutoff:3.500A) Proline residue: 1 38 - end of helix removed outlier: 3.735A pdb=" N GLU 1 45 " --> pdb=" O SER 1 41 " (cutoff:3.500A) Processing helix chain '1' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 1 58 " --> pdb=" O THR 1 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 1 59 " --> pdb=" O MET 1 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 1 106 " --> pdb=" O SER 1 102 " (cutoff:3.500A) Processing helix chain '1' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS 1 120 " --> pdb=" O GLY 1 116 " (cutoff:3.500A) Processing helix chain '1' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 1 129 " --> pdb=" O PRO 1 125 " (cutoff:3.500A) Processing helix chain '1' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 1 153 " --> pdb=" O SER 1 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 1 190 " --> pdb=" O THR 1 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL 1 191 " --> pdb=" O GLU 1 187 " (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: 4.722A pdb=" N ILE 2 37 " --> pdb=" O SER 2 33 " (cutoff:3.500A) Proline residue: 2 38 - end of helix removed outlier: 3.736A pdb=" N GLU 2 45 " --> pdb=" O SER 2 41 " (cutoff:3.500A) Processing helix chain '2' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 2 58 " --> pdb=" O THR 2 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 2 59 " --> pdb=" O MET 2 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY 2 106 " --> pdb=" O SER 2 102 " (cutoff:3.500A) Processing helix chain '2' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS 2 120 " --> pdb=" O GLY 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 2 129 " --> pdb=" O PRO 2 125 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE 2 153 " --> pdb=" O SER 2 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU 2 190 " --> pdb=" O THR 2 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL 2 191 " --> pdb=" O GLU 2 187 " (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: 4.722A pdb=" N ILE 3 37 " --> pdb=" O SER 3 33 " (cutoff:3.500A) Proline residue: 3 38 - end of helix removed outlier: 3.735A pdb=" N GLU 3 45 " --> pdb=" O SER 3 41 " (cutoff:3.500A) Processing helix chain '3' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR 3 58 " --> pdb=" O THR 3 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL 3 59 " --> pdb=" O MET 3 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 3 106 " --> pdb=" O SER 3 102 " (cutoff:3.500A) Processing helix chain '3' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 3 120 " --> pdb=" O GLY 3 116 " (cutoff:3.500A) Processing helix chain '3' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 3 129 " --> pdb=" O PRO 3 125 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 3 153 " --> pdb=" O SER 3 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 3 190 " --> pdb=" O THR 3 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 3 191 " --> pdb=" O GLU 3 187 " (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: 4.721A pdb=" N ILE 4 37 " --> pdb=" O SER 4 33 " (cutoff:3.500A) Proline residue: 4 38 - end of helix removed outlier: 3.735A pdb=" N GLU 4 45 " --> pdb=" O SER 4 41 " (cutoff:3.500A) Processing helix chain '4' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 4 58 " --> pdb=" O THR 4 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 4 59 " --> pdb=" O MET 4 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 4 106 " --> pdb=" O SER 4 102 " (cutoff:3.500A) Processing helix chain '4' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 4 120 " --> pdb=" O GLY 4 116 " (cutoff:3.500A) Processing helix chain '4' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE 4 129 " --> pdb=" O PRO 4 125 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 4 153 " --> pdb=" O SER 4 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 4 190 " --> pdb=" O THR 4 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 4 191 " --> pdb=" O GLU 4 187 " (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: 4.722A pdb=" N ILE 5 37 " --> pdb=" O SER 5 33 " (cutoff:3.500A) Proline residue: 5 38 - end of helix removed outlier: 3.735A pdb=" N GLU 5 45 " --> pdb=" O SER 5 41 " (cutoff:3.500A) Processing helix chain '5' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 5 58 " --> pdb=" O THR 5 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 5 59 " --> pdb=" O MET 5 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 5 106 " --> pdb=" O SER 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS 5 120 " --> pdb=" O GLY 5 116 " (cutoff:3.500A) Processing helix chain '5' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 5 129 " --> pdb=" O PRO 5 125 " (cutoff:3.500A) Processing helix chain '5' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 5 153 " --> pdb=" O SER 5 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU 5 190 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 5 191 " --> pdb=" O GLU 5 187 " (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: 4.721A pdb=" N ILE 6 37 " --> pdb=" O SER 6 33 " (cutoff:3.500A) Proline residue: 6 38 - end of helix removed outlier: 3.735A pdb=" N GLU 6 45 " --> pdb=" O SER 6 41 " (cutoff:3.500A) Processing helix chain '6' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 6 58 " --> pdb=" O THR 6 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 6 59 " --> pdb=" O MET 6 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 6 106 " --> pdb=" O SER 6 102 " (cutoff:3.500A) Processing helix chain '6' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS 6 120 " --> pdb=" O GLY 6 116 " (cutoff:3.500A) Processing helix chain '6' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE 6 129 " --> pdb=" O PRO 6 125 " (cutoff:3.500A) Processing helix chain '6' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 6 153 " --> pdb=" O SER 6 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 6 190 " --> pdb=" O THR 6 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL 6 191 " --> pdb=" O GLU 6 187 " (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: 4.722A pdb=" N ILE 7 37 " --> pdb=" O SER 7 33 " (cutoff:3.500A) Proline residue: 7 38 - end of helix removed outlier: 3.736A pdb=" N GLU 7 45 " --> pdb=" O SER 7 41 " (cutoff:3.500A) Processing helix chain '7' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 7 58 " --> pdb=" O THR 7 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 7 59 " --> pdb=" O MET 7 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY 7 106 " --> pdb=" O SER 7 102 " (cutoff:3.500A) Processing helix chain '7' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 7 120 " --> pdb=" O GLY 7 116 " (cutoff:3.500A) Processing helix chain '7' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 7 129 " --> pdb=" O PRO 7 125 " (cutoff:3.500A) Processing helix chain '7' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE 7 153 " --> pdb=" O SER 7 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU 7 190 " --> pdb=" O THR 7 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL 7 191 " --> pdb=" O GLU 7 187 " (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: 4.722A pdb=" N ILE 8 37 " --> pdb=" O SER 8 33 " (cutoff:3.500A) Proline residue: 8 38 - end of helix removed outlier: 3.735A pdb=" N GLU 8 45 " --> pdb=" O SER 8 41 " (cutoff:3.500A) Processing helix chain '8' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 8 58 " --> pdb=" O THR 8 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL 8 59 " --> pdb=" O MET 8 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 8 106 " --> pdb=" O SER 8 102 " (cutoff:3.500A) Processing helix chain '8' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 8 120 " --> pdb=" O GLY 8 116 " (cutoff:3.500A) Processing helix chain '8' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE 8 129 " --> pdb=" O PRO 8 125 " (cutoff:3.500A) Processing helix chain '8' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 8 153 " --> pdb=" O SER 8 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 8 190 " --> pdb=" O THR 8 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 8 191 " --> pdb=" O GLU 8 187 " (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: 4.721A pdb=" N ILE 9 37 " --> pdb=" O SER 9 33 " (cutoff:3.500A) Proline residue: 9 38 - end of helix removed outlier: 3.735A pdb=" N GLU 9 45 " --> pdb=" O SER 9 41 " (cutoff:3.500A) Processing helix chain '9' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR 9 58 " --> pdb=" O THR 9 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL 9 59 " --> pdb=" O MET 9 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY 9 106 " --> pdb=" O SER 9 102 " (cutoff:3.500A) Processing helix chain '9' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS 9 120 " --> pdb=" O GLY 9 116 " (cutoff:3.500A) Processing helix chain '9' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE 9 129 " --> pdb=" O PRO 9 125 " (cutoff:3.500A) Processing helix chain '9' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE 9 153 " --> pdb=" O SER 9 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU 9 190 " --> pdb=" O THR 9 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL 9 191 " --> pdb=" O GLU 9 187 " (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: 4.722A pdb=" N ILE a 37 " --> pdb=" O SER a 33 " (cutoff:3.500A) Proline residue: a 38 - end of helix removed outlier: 3.735A pdb=" N GLU a 45 " --> pdb=" O SER a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR a 58 " --> pdb=" O THR a 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL a 59 " --> pdb=" O MET a 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY a 106 " --> pdb=" O SER a 102 " (cutoff:3.500A) Processing helix chain 'a' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS a 120 " --> pdb=" O GLY a 116 " (cutoff:3.500A) Processing helix chain 'a' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE a 129 " --> pdb=" O PRO a 125 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE a 153 " --> pdb=" O SER a 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU a 190 " --> pdb=" O THR a 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL a 191 " --> pdb=" O GLU a 187 " (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: 4.721A pdb=" N ILE b 37 " --> pdb=" O SER b 33 " (cutoff:3.500A) Proline residue: b 38 - end of helix removed outlier: 3.735A pdb=" N GLU b 45 " --> pdb=" O SER b 41 " (cutoff:3.500A) Processing helix chain 'b' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR b 58 " --> pdb=" O THR b 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL b 59 " --> pdb=" O MET b 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY b 106 " --> pdb=" O SER b 102 " (cutoff:3.500A) Processing helix chain 'b' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS b 120 " --> pdb=" O GLY b 116 " (cutoff:3.500A) Processing helix chain 'b' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE b 129 " --> pdb=" O PRO b 125 " (cutoff:3.500A) Processing helix chain 'b' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE b 153 " --> pdb=" O SER b 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU b 190 " --> pdb=" O THR b 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL b 191 " --> pdb=" O GLU b 187 " (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: 4.722A pdb=" N ILE c 37 " --> pdb=" O SER c 33 " (cutoff:3.500A) Proline residue: c 38 - end of helix removed outlier: 3.736A pdb=" N GLU c 45 " --> pdb=" O SER c 41 " (cutoff:3.500A) Processing helix chain 'c' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR c 58 " --> pdb=" O THR c 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL c 59 " --> pdb=" O MET c 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY c 106 " --> pdb=" O SER c 102 " (cutoff:3.500A) Processing helix chain 'c' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS c 120 " --> pdb=" O GLY c 116 " (cutoff:3.500A) Processing helix chain 'c' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE c 129 " --> pdb=" O PRO c 125 " (cutoff:3.500A) Processing helix chain 'c' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE c 153 " --> pdb=" O SER c 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU c 190 " --> pdb=" O THR c 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL c 191 " --> pdb=" O GLU c 187 " (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: 4.722A pdb=" N ILE d 37 " --> pdb=" O SER d 33 " (cutoff:3.500A) Proline residue: d 38 - end of helix removed outlier: 3.735A pdb=" N GLU d 45 " --> pdb=" O SER d 41 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR d 58 " --> pdb=" O THR d 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL d 59 " --> pdb=" O MET d 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY d 106 " --> pdb=" O SER d 102 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS d 120 " --> pdb=" O GLY d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE d 129 " --> pdb=" O PRO d 125 " (cutoff:3.500A) Processing helix chain 'd' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE d 153 " --> pdb=" O SER d 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU d 190 " --> pdb=" O THR d 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL d 191 " --> pdb=" O GLU d 187 " (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: 4.721A pdb=" N ILE e 37 " --> pdb=" O SER e 33 " (cutoff:3.500A) Proline residue: e 38 - end of helix removed outlier: 3.735A pdb=" N GLU e 45 " --> pdb=" O SER e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR e 58 " --> pdb=" O THR e 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL e 59 " --> pdb=" O MET e 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY e 106 " --> pdb=" O SER e 102 " (cutoff:3.500A) Processing helix chain 'e' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS e 120 " --> pdb=" O GLY e 116 " (cutoff:3.500A) Processing helix chain 'e' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE e 129 " --> pdb=" O PRO e 125 " (cutoff:3.500A) Processing helix chain 'e' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE e 153 " --> pdb=" O SER e 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU e 190 " --> pdb=" O THR e 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL e 191 " --> pdb=" O GLU e 187 " (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: 4.722A pdb=" N ILE f 37 " --> pdb=" O SER f 33 " (cutoff:3.500A) Proline residue: f 38 - end of helix removed outlier: 3.735A pdb=" N GLU f 45 " --> pdb=" O SER f 41 " (cutoff:3.500A) Processing helix chain 'f' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR f 58 " --> pdb=" O THR f 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL f 59 " --> pdb=" O MET f 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY f 106 " --> pdb=" O SER f 102 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS f 120 " --> pdb=" O GLY f 116 " (cutoff:3.500A) Processing helix chain 'f' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE f 129 " --> pdb=" O PRO f 125 " (cutoff:3.500A) Processing helix chain 'f' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE f 153 " --> pdb=" O SER f 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL f 191 " --> pdb=" O GLU f 187 " (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: 4.721A pdb=" N ILE g 37 " --> pdb=" O SER g 33 " (cutoff:3.500A) Proline residue: g 38 - end of helix removed outlier: 3.735A pdb=" N GLU g 45 " --> pdb=" O SER g 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR g 58 " --> pdb=" O THR g 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL g 59 " --> pdb=" O MET g 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY g 106 " --> pdb=" O SER g 102 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS g 120 " --> pdb=" O GLY g 116 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE g 129 " --> pdb=" O PRO g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE g 153 " --> pdb=" O SER g 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU g 190 " --> pdb=" O THR g 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL g 191 " --> pdb=" O GLU g 187 " (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: 4.722A pdb=" N ILE h 37 " --> pdb=" O SER h 33 " (cutoff:3.500A) Proline residue: h 38 - end of helix removed outlier: 3.736A pdb=" N GLU h 45 " --> pdb=" O SER h 41 " (cutoff:3.500A) Processing helix chain 'h' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR h 58 " --> pdb=" O THR h 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL h 59 " --> pdb=" O MET h 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY h 106 " --> pdb=" O SER h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS h 120 " --> pdb=" O GLY h 116 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE h 129 " --> pdb=" O PRO h 125 " (cutoff:3.500A) Processing helix chain 'h' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE h 153 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU h 190 " --> pdb=" O THR h 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL h 191 " --> pdb=" O GLU h 187 " (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: 4.722A pdb=" N ILE i 37 " --> pdb=" O SER i 33 " (cutoff:3.500A) Proline residue: i 38 - end of helix removed outlier: 3.735A pdb=" N GLU i 45 " --> pdb=" O SER i 41 " (cutoff:3.500A) Processing helix chain 'i' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR i 58 " --> pdb=" O THR i 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL i 59 " --> pdb=" O MET i 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY i 106 " --> pdb=" O SER i 102 " (cutoff:3.500A) Processing helix chain 'i' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS i 120 " --> pdb=" O GLY i 116 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE i 129 " --> pdb=" O PRO i 125 " (cutoff:3.500A) Processing helix chain 'i' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE i 153 " --> pdb=" O SER i 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU i 190 " --> pdb=" O THR i 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL i 191 " --> pdb=" O GLU i 187 " (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: 4.721A pdb=" N ILE j 37 " --> pdb=" O SER j 33 " (cutoff:3.500A) Proline residue: j 38 - end of helix removed outlier: 3.735A pdb=" N GLU j 45 " --> pdb=" O SER j 41 " (cutoff:3.500A) Processing helix chain 'j' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR j 58 " --> pdb=" O THR j 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL j 59 " --> pdb=" O MET j 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY j 106 " --> pdb=" O SER j 102 " (cutoff:3.500A) Processing helix chain 'j' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS j 120 " --> pdb=" O GLY j 116 " (cutoff:3.500A) Processing helix chain 'j' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE j 129 " --> pdb=" O PRO j 125 " (cutoff:3.500A) Processing helix chain 'j' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE j 153 " --> pdb=" O SER j 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU j 190 " --> pdb=" O THR j 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL j 191 " --> pdb=" O GLU j 187 " (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: 4.722A pdb=" N ILE k 37 " --> pdb=" O SER k 33 " (cutoff:3.500A) Proline residue: k 38 - end of helix removed outlier: 3.735A pdb=" N GLU k 45 " --> pdb=" O SER k 41 " (cutoff:3.500A) Processing helix chain 'k' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR k 58 " --> pdb=" O THR k 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL k 59 " --> pdb=" O MET k 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY k 106 " --> pdb=" O SER k 102 " (cutoff:3.500A) Processing helix chain 'k' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS k 120 " --> pdb=" O GLY k 116 " (cutoff:3.500A) Processing helix chain 'k' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE k 129 " --> pdb=" O PRO k 125 " (cutoff:3.500A) Processing helix chain 'k' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE k 153 " --> pdb=" O SER k 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU k 190 " --> pdb=" O THR k 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL k 191 " --> pdb=" O GLU k 187 " (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: 4.721A pdb=" N ILE l 37 " --> pdb=" O SER l 33 " (cutoff:3.500A) Proline residue: l 38 - end of helix removed outlier: 3.735A pdb=" N GLU l 45 " --> pdb=" O SER l 41 " (cutoff:3.500A) Processing helix chain 'l' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR l 58 " --> pdb=" O THR l 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL l 59 " --> pdb=" O MET l 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY l 106 " --> pdb=" O SER l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS l 120 " --> pdb=" O GLY l 116 " (cutoff:3.500A) Processing helix chain 'l' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE l 129 " --> pdb=" O PRO l 125 " (cutoff:3.500A) Processing helix chain 'l' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE l 153 " --> pdb=" O SER l 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU l 190 " --> pdb=" O THR l 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL l 191 " --> pdb=" O GLU l 187 " (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: 4.722A pdb=" N ILE m 37 " --> pdb=" O SER m 33 " (cutoff:3.500A) Proline residue: m 38 - end of helix removed outlier: 3.736A pdb=" N GLU m 45 " --> pdb=" O SER m 41 " (cutoff:3.500A) Processing helix chain 'm' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR m 58 " --> pdb=" O THR m 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL m 59 " --> pdb=" O MET m 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY m 106 " --> pdb=" O SER m 102 " (cutoff:3.500A) Processing helix chain 'm' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS m 120 " --> pdb=" O GLY m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE m 129 " --> pdb=" O PRO m 125 " (cutoff:3.500A) Processing helix chain 'm' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE m 153 " --> pdb=" O SER m 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU m 190 " --> pdb=" O THR m 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL m 191 " --> pdb=" O GLU m 187 " (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: 4.722A pdb=" N ILE n 37 " --> pdb=" O SER n 33 " (cutoff:3.500A) Proline residue: n 38 - end of helix removed outlier: 3.735A pdb=" N GLU n 45 " --> pdb=" O SER n 41 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 61 removed outlier: 4.139A pdb=" N THR n 58 " --> pdb=" O THR n 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL n 59 " --> pdb=" O MET n 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY n 106 " --> pdb=" O SER n 102 " (cutoff:3.500A) Processing helix chain 'n' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS n 120 " --> pdb=" O GLY n 116 " (cutoff:3.500A) Processing helix chain 'n' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE n 129 " --> pdb=" O PRO n 125 " (cutoff:3.500A) Processing helix chain 'n' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE n 153 " --> pdb=" O SER n 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU n 190 " --> pdb=" O THR n 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL n 191 " --> pdb=" O GLU n 187 " (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: 4.721A pdb=" N ILE o 37 " --> pdb=" O SER o 33 " (cutoff:3.500A) Proline residue: o 38 - end of helix removed outlier: 3.735A pdb=" N GLU o 45 " --> pdb=" O SER o 41 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR o 58 " --> pdb=" O THR o 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL o 59 " --> pdb=" O MET o 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY o 106 " --> pdb=" O SER o 102 " (cutoff:3.500A) Processing helix chain 'o' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS o 120 " --> pdb=" O GLY o 116 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE o 129 " --> pdb=" O PRO o 125 " (cutoff:3.500A) Processing helix chain 'o' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE o 153 " --> pdb=" O SER o 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU o 190 " --> pdb=" O THR o 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL o 191 " --> pdb=" O GLU o 187 " (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: 4.722A pdb=" N ILE p 37 " --> pdb=" O SER p 33 " (cutoff:3.500A) Proline residue: p 38 - end of helix removed outlier: 3.735A pdb=" N GLU p 45 " --> pdb=" O SER p 41 " (cutoff:3.500A) Processing helix chain 'p' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR p 58 " --> pdb=" O THR p 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL p 59 " --> pdb=" O MET p 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY p 106 " --> pdb=" O SER p 102 " (cutoff:3.500A) Processing helix chain 'p' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS p 120 " --> pdb=" O GLY p 116 " (cutoff:3.500A) Processing helix chain 'p' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE p 129 " --> pdb=" O PRO p 125 " (cutoff:3.500A) Processing helix chain 'p' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE p 153 " --> pdb=" O SER p 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU p 190 " --> pdb=" O THR p 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL p 191 " --> pdb=" O GLU p 187 " (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: 4.721A pdb=" N ILE q 37 " --> pdb=" O SER q 33 " (cutoff:3.500A) Proline residue: q 38 - end of helix removed outlier: 3.735A pdb=" N GLU q 45 " --> pdb=" O SER q 41 " (cutoff:3.500A) Processing helix chain 'q' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR q 58 " --> pdb=" O THR q 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL q 59 " --> pdb=" O MET q 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY q 106 " --> pdb=" O SER q 102 " (cutoff:3.500A) Processing helix chain 'q' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS q 120 " --> pdb=" O GLY q 116 " (cutoff:3.500A) Processing helix chain 'q' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE q 129 " --> pdb=" O PRO q 125 " (cutoff:3.500A) Processing helix chain 'q' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE q 153 " --> pdb=" O SER q 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU q 190 " --> pdb=" O THR q 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL q 191 " --> pdb=" O GLU q 187 " (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: 4.722A pdb=" N ILE r 37 " --> pdb=" O SER r 33 " (cutoff:3.500A) Proline residue: r 38 - end of helix removed outlier: 3.736A pdb=" N GLU r 45 " --> pdb=" O SER r 41 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR r 58 " --> pdb=" O THR r 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL r 59 " --> pdb=" O MET r 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY r 106 " --> pdb=" O SER r 102 " (cutoff:3.500A) Processing helix chain 'r' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS r 120 " --> pdb=" O GLY r 116 " (cutoff:3.500A) Processing helix chain 'r' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE r 129 " --> pdb=" O PRO r 125 " (cutoff:3.500A) Processing helix chain 'r' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE r 153 " --> pdb=" O SER r 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU r 190 " --> pdb=" O THR r 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL r 191 " --> pdb=" O GLU r 187 " (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: 4.722A pdb=" N ILE s 37 " --> pdb=" O SER s 33 " (cutoff:3.500A) Proline residue: s 38 - end of helix removed outlier: 3.735A pdb=" N GLU s 45 " --> pdb=" O SER s 41 " (cutoff:3.500A) Processing helix chain 's' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR s 58 " --> pdb=" O THR s 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL s 59 " --> pdb=" O MET s 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY s 106 " --> pdb=" O SER s 102 " (cutoff:3.500A) Processing helix chain 's' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS s 120 " --> pdb=" O GLY s 116 " (cutoff:3.500A) Processing helix chain 's' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE s 129 " --> pdb=" O PRO s 125 " (cutoff:3.500A) Processing helix chain 's' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE s 153 " --> pdb=" O SER s 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU s 190 " --> pdb=" O THR s 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL s 191 " --> pdb=" O GLU s 187 " (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: 4.721A pdb=" N ILE t 37 " --> pdb=" O SER t 33 " (cutoff:3.500A) Proline residue: t 38 - end of helix removed outlier: 3.735A pdb=" N GLU t 45 " --> pdb=" O SER t 41 " (cutoff:3.500A) Processing helix chain 't' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR t 58 " --> pdb=" O THR t 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL t 59 " --> pdb=" O MET t 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY t 106 " --> pdb=" O SER t 102 " (cutoff:3.500A) Processing helix chain 't' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS t 120 " --> pdb=" O GLY t 116 " (cutoff:3.500A) Processing helix chain 't' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE t 129 " --> pdb=" O PRO t 125 " (cutoff:3.500A) Processing helix chain 't' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE t 153 " --> pdb=" O SER t 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU t 190 " --> pdb=" O THR t 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL t 191 " --> pdb=" O GLU t 187 " (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: 4.722A pdb=" N ILE u 37 " --> pdb=" O SER u 33 " (cutoff:3.500A) Proline residue: u 38 - end of helix removed outlier: 3.735A pdb=" N GLU u 45 " --> pdb=" O SER u 41 " (cutoff:3.500A) Processing helix chain 'u' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR u 58 " --> pdb=" O THR u 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL u 59 " --> pdb=" O MET u 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY u 106 " --> pdb=" O SER u 102 " (cutoff:3.500A) Processing helix chain 'u' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS u 120 " --> pdb=" O GLY u 116 " (cutoff:3.500A) Processing helix chain 'u' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE u 129 " --> pdb=" O PRO u 125 " (cutoff:3.500A) Processing helix chain 'u' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE u 153 " --> pdb=" O SER u 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU u 190 " --> pdb=" O THR u 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL u 191 " --> pdb=" O GLU u 187 " (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: 4.721A pdb=" N ILE v 37 " --> pdb=" O SER v 33 " (cutoff:3.500A) Proline residue: v 38 - end of helix removed outlier: 3.735A pdb=" N GLU v 45 " --> pdb=" O SER v 41 " (cutoff:3.500A) Processing helix chain 'v' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR v 58 " --> pdb=" O THR v 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL v 59 " --> pdb=" O MET v 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY v 106 " --> pdb=" O SER v 102 " (cutoff:3.500A) Processing helix chain 'v' and resid 110 through 120 removed outlier: 4.309A pdb=" N HIS v 120 " --> pdb=" O GLY v 116 " (cutoff:3.500A) Processing helix chain 'v' and resid 125 through 146 removed outlier: 3.585A pdb=" N ILE v 129 " --> pdb=" O PRO v 125 " (cutoff:3.500A) Processing helix chain 'v' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE v 153 " --> pdb=" O SER v 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU v 190 " --> pdb=" O THR v 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL v 191 " --> pdb=" O GLU v 187 " (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: 4.722A pdb=" N ILE w 37 " --> pdb=" O SER w 33 " (cutoff:3.500A) Proline residue: w 38 - end of helix removed outlier: 3.736A pdb=" N GLU w 45 " --> pdb=" O SER w 41 " (cutoff:3.500A) Processing helix chain 'w' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR w 58 " --> pdb=" O THR w 54 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL w 59 " --> pdb=" O MET w 55 " (cutoff:3.500A) removed outlier: 3.525A 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: 3.648A pdb=" N GLY w 106 " --> pdb=" O SER w 102 " (cutoff:3.500A) Processing helix chain 'w' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS w 120 " --> pdb=" O GLY w 116 " (cutoff:3.500A) Processing helix chain 'w' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE w 129 " --> pdb=" O PRO w 125 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 154 removed outlier: 3.772A pdb=" N ILE w 153 " --> pdb=" O SER w 149 " (cutoff:3.500A) removed outlier: 5.885A 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: 4.505A pdb=" N LEU w 190 " --> pdb=" O THR w 186 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL w 191 " --> pdb=" O GLU w 187 " (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: 4.722A pdb=" N ILE x 37 " --> pdb=" O SER x 33 " (cutoff:3.500A) Proline residue: x 38 - end of helix removed outlier: 3.735A pdb=" N GLU x 45 " --> pdb=" O SER x 41 " (cutoff:3.500A) Processing helix chain 'x' and resid 48 through 61 removed outlier: 4.140A pdb=" N THR x 58 " --> pdb=" O THR x 54 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL x 59 " --> pdb=" O MET x 55 " (cutoff:3.500A) removed outlier: 3.526A 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: 3.648A pdb=" N GLY x 106 " --> pdb=" O SER x 102 " (cutoff:3.500A) Processing helix chain 'x' and resid 110 through 120 removed outlier: 4.308A pdb=" N HIS x 120 " --> pdb=" O GLY x 116 " (cutoff:3.500A) Processing helix chain 'x' and resid 125 through 146 removed outlier: 3.584A pdb=" N ILE x 129 " --> pdb=" O PRO x 125 " (cutoff:3.500A) Processing helix chain 'x' and resid 149 through 154 removed outlier: 3.773A pdb=" N ILE x 153 " --> pdb=" O SER x 149 " (cutoff:3.500A) removed outlier: 5.884A 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: 4.506A pdb=" N LEU x 190 " --> pdb=" O THR x 186 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL x 191 " --> pdb=" O GLU x 187 " (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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.461A 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: 4.460A 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: 4.461A 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: 4.461A pdb=" N GLN x 9 " --> pdb=" O ASN x 5 " (cutoff:3.500A) 6360 hydrogen bonds defined for protein. 19080 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: 43.20 Time building geometry restraints manager: 66.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 34620 1.34 - 1.46: 16197 1.46 - 1.58: 57423 1.58 - 1.69: 720 1.69 - 1.81: 1320 Bond restraints: 110280 Sorted by residual: bond pdb=" O15 IHP q 401 " pdb=" P5 IHP q 401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" O15 IHP 6 401 " pdb=" P5 IHP 6 401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" O15 IHP W 401 " pdb=" P5 IHP W 401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" O15 IHP H 401 " pdb=" P5 IHP H 401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" O15 IHP 1 401 " pdb=" P5 IHP 1 401 " ideal model delta sigma weight residual 1.675 1.609 0.066 2.00e-02 2.50e+03 1.08e+01 ... (remaining 110275 not shown) Histogram of bond angle deviations from ideal: 99.73 - 106.60: 6708 106.60 - 113.48: 62448 113.48 - 120.35: 38694 120.35 - 127.22: 41610 127.22 - 134.09: 1980 Bond angle restraints: 151440 Sorted by residual: angle pdb=" O12 IHP N 402 " pdb=" P2 IHP N 402 " pdb=" O42 IHP N 402 " ideal model delta sigma weight residual 107.73 99.73 8.00 3.00e+00 1.11e-01 7.11e+00 angle pdb=" O12 IHP r 402 " pdb=" P2 IHP r 402 " pdb=" O42 IHP r 402 " ideal model delta sigma weight residual 107.73 99.73 8.00 3.00e+00 1.11e-01 7.11e+00 angle pdb=" O12 IHP D 402 " pdb=" P2 IHP D 402 " pdb=" O42 IHP D 402 " ideal model delta sigma weight residual 107.73 99.73 8.00 3.00e+00 1.11e-01 7.11e+00 angle pdb=" O12 IHP 7 402 " pdb=" P2 IHP 7 402 " pdb=" O42 IHP 7 402 " ideal model delta sigma weight residual 107.73 99.73 8.00 3.00e+00 1.11e-01 7.11e+00 angle pdb=" O12 IHP h 402 " pdb=" P2 IHP h 402 " pdb=" O42 IHP h 402 " ideal model delta sigma weight residual 107.73 99.73 8.00 3.00e+00 1.11e-01 7.11e+00 ... (remaining 151435 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.82: 62244 14.82 - 29.64: 5514 29.64 - 44.47: 1362 44.47 - 59.29: 660 59.29 - 74.11: 360 Dihedral angle restraints: 70140 sinusoidal: 31740 harmonic: 38400 Sorted by residual: dihedral pdb=" CA CYS 2 218 " pdb=" C CYS 2 218 " pdb=" N GLN 2 219 " pdb=" CA GLN 2 219 " ideal model delta harmonic sigma weight residual 180.00 -164.52 -15.48 0 5.00e+00 4.00e-02 9.58e+00 dihedral pdb=" CA CYS D 218 " pdb=" C CYS D 218 " pdb=" N GLN D 219 " pdb=" CA GLN D 219 " ideal model delta harmonic sigma weight residual -180.00 -164.52 -15.48 0 5.00e+00 4.00e-02 9.58e+00 dihedral pdb=" CA CYS c 218 " pdb=" C CYS c 218 " pdb=" N GLN c 219 " pdb=" CA GLN c 219 " ideal model delta harmonic sigma weight residual 180.00 -164.52 -15.48 0 5.00e+00 4.00e-02 9.58e+00 ... (remaining 70137 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 15048 0.080 - 0.159: 1632 0.159 - 0.239: 0 0.239 - 0.319: 0 0.319 - 0.398: 240 Chirality restraints: 16920 Sorted by residual: chirality pdb=" C3 IHP A 401 " pdb=" C2 IHP A 401 " pdb=" C4 IHP A 401 " pdb=" O13 IHP A 401 " both_signs ideal model delta sigma weight residual False -2.34 -2.74 0.40 2.00e-01 2.50e+01 3.96e+00 chirality pdb=" C3 IHP e 401 " pdb=" C2 IHP e 401 " pdb=" C4 IHP e 401 " pdb=" O13 IHP e 401 " both_signs ideal model delta sigma weight residual False -2.34 -2.74 0.40 2.00e-01 2.50e+01 3.96e+00 chirality pdb=" C3 IHP F 401 " pdb=" C2 IHP F 401 " pdb=" C4 IHP F 401 " pdb=" O13 IHP F 401 " both_signs ideal model delta sigma weight residual False -2.34 -2.74 0.40 2.00e-01 2.50e+01 3.96e+00 ... (remaining 16917 not shown) Planarity restraints: 18840 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR d 48 " 0.025 5.00e-02 4.00e+02 3.74e-02 2.24e+00 pdb=" N PRO d 49 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO d 49 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO d 49 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR x 48 " 0.025 5.00e-02 4.00e+02 3.74e-02 2.24e+00 pdb=" N PRO x 49 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO x 49 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO x 49 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR 3 48 " 0.025 5.00e-02 4.00e+02 3.74e-02 2.24e+00 pdb=" N PRO 3 49 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO 3 49 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO 3 49 " 0.021 5.00e-02 4.00e+02 ... (remaining 18837 not shown) Histogram of nonbonded interaction distances: 0.51 - 1.39: 7620 1.39 - 2.27: 16908 2.27 - 3.14: 114855 3.14 - 4.02: 327531 4.02 - 4.90: 548898 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1015812 Sorted by model distance: nonbonded pdb=" C4 IHP h 401 " pdb=" C3 IHP i 401 " model vdw 0.512 3.120 nonbonded pdb=" C4 IHP X 401 " pdb=" C3 IHP Y 401 " model vdw 0.512 3.120 nonbonded pdb=" C4 IHP D 401 " pdb=" C3 IHP E 401 " model vdw 0.512 3.120 nonbonded pdb=" C4 IHP S 401 " pdb=" C3 IHP T 401 " model vdw 0.512 3.120 nonbonded pdb=" C4 IHP N 401 " pdb=" C3 IHP O 401 " model vdw 0.512 3.120 ... (remaining 1015807 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: 5.280 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 30.400 Check model and map are aligned: 1.170 Set scattering table: 0.760 Process input model: 263.900 Find NCS groups from input model: 5.480 Set up NCS constraints: 1.290 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:10.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 318.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.066 110280 Z= 0.503 Angle : 0.960 7.997 151440 Z= 0.392 Chirality : 0.065 0.398 16920 Planarity : 0.005 0.037 18840 Dihedral : 13.989 74.110 45180 Min Nonbonded Distance : 0.512 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.91 % Favored : 99.09 % Rotamer: Outliers : 1.60 % Allowed : 4.79 % Favored : 93.62 % 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: 1.22 (0.07), residues: 13140 helix: 1.25 (0.05), residues: 8580 sheet: 0.85 (0.20), residues: 540 loop : 0.02 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP N 184 HIS 0.002 0.001 HIS n 87 PHE 0.011 0.003 PHE J 40 TYR 0.005 0.001 TYR c 164 ARG 0.002 0.000 ARG m 173 *********************** 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 1812 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1632 time to evaluate : 9.085 Fit side-chains REVERT: A 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8537 (mtp) REVERT: A 71 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7652 (mt-10) REVERT: A 75 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7286 (tm-30) REVERT: A 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3502 (t) REVERT: B 71 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7514 (mt-10) REVERT: B 83 LEU cc_start: 0.6086 (OUTLIER) cc_final: 0.5861 (tm) REVERT: B 128 GLU cc_start: 0.6396 (mm-30) cc_final: 0.6181 (mm-30) REVERT: C 75 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7119 (tm-30) REVERT: D 2 ILE cc_start: 0.7759 (mt) cc_final: 0.7375 (mm) REVERT: D 39 MET cc_start: 0.9268 (mtp) cc_final: 0.8953 (mtp) REVERT: D 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8705 (mtp) REVERT: D 205 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.8033 (mt) REVERT: E 83 LEU cc_start: 0.6174 (OUTLIER) cc_final: 0.5956 (tm) REVERT: E 86 VAL cc_start: 0.3846 (OUTLIER) cc_final: 0.3420 (t) REVERT: E 214 MET cc_start: 0.8926 (mtp) cc_final: 0.8619 (mtm) REVERT: F 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8538 (mtp) REVERT: F 71 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7651 (mt-10) REVERT: F 75 GLU cc_start: 0.7542 (tm-30) cc_final: 0.7287 (tm-30) REVERT: F 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3504 (t) REVERT: G 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: G 83 LEU cc_start: 0.6079 (OUTLIER) cc_final: 0.5856 (tm) REVERT: G 128 GLU cc_start: 0.6393 (mm-30) cc_final: 0.6182 (mm-30) REVERT: H 75 GLU cc_start: 0.7482 (tm-30) cc_final: 0.7115 (tm-30) REVERT: I 2 ILE cc_start: 0.7782 (mt) cc_final: 0.7390 (mm) REVERT: I 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: I 55 MET cc_start: 0.9030 (mtp) cc_final: 0.8704 (mtp) REVERT: I 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: J 83 LEU cc_start: 0.6173 (OUTLIER) cc_final: 0.5954 (tm) REVERT: J 86 VAL cc_start: 0.3842 (OUTLIER) cc_final: 0.3417 (t) REVERT: J 214 MET cc_start: 0.8927 (mtp) cc_final: 0.8620 (mtm) REVERT: K 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8537 (mtp) REVERT: K 71 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7653 (mt-10) REVERT: K 75 GLU cc_start: 0.7540 (tm-30) cc_final: 0.7283 (tm-30) REVERT: K 86 VAL cc_start: 0.4206 (OUTLIER) cc_final: 0.3507 (t) REVERT: L 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: L 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5856 (tm) REVERT: L 128 GLU cc_start: 0.6392 (mm-30) cc_final: 0.6180 (mm-30) REVERT: M 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7117 (tm-30) REVERT: N 2 ILE cc_start: 0.7758 (mt) cc_final: 0.7373 (mm) REVERT: N 39 MET cc_start: 0.9266 (mtp) cc_final: 0.8950 (mtp) REVERT: N 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8704 (mtp) REVERT: N 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: O 83 LEU cc_start: 0.6178 (OUTLIER) cc_final: 0.5958 (tm) REVERT: O 86 VAL cc_start: 0.3847 (OUTLIER) cc_final: 0.3423 (t) REVERT: O 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8619 (mtm) REVERT: P 55 MET cc_start: 0.9040 (mtp) cc_final: 0.8537 (mtp) REVERT: P 71 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7648 (mt-10) REVERT: P 75 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7284 (tm-30) REVERT: P 86 VAL cc_start: 0.4203 (OUTLIER) cc_final: 0.3505 (t) REVERT: Q 71 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7507 (mt-10) REVERT: Q 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5854 (tm) REVERT: Q 128 GLU cc_start: 0.6398 (mm-30) cc_final: 0.6184 (mm-30) REVERT: R 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7118 (tm-30) REVERT: S 2 ILE cc_start: 0.7780 (mt) cc_final: 0.7389 (mm) REVERT: S 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: S 55 MET cc_start: 0.9032 (mtp) cc_final: 0.8706 (mtp) REVERT: S 205 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.8032 (mt) REVERT: T 83 LEU cc_start: 0.6176 (OUTLIER) cc_final: 0.5958 (tm) REVERT: T 86 VAL cc_start: 0.3850 (OUTLIER) cc_final: 0.3423 (t) REVERT: T 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8620 (mtm) REVERT: U 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8537 (mtp) REVERT: U 71 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7652 (mt-10) REVERT: U 75 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7286 (tm-30) REVERT: U 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3502 (t) REVERT: V 71 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7514 (mt-10) REVERT: V 83 LEU cc_start: 0.6086 (OUTLIER) cc_final: 0.5861 (tm) REVERT: V 128 GLU cc_start: 0.6396 (mm-30) cc_final: 0.6181 (mm-30) REVERT: W 75 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7119 (tm-30) REVERT: X 2 ILE cc_start: 0.7759 (mt) cc_final: 0.7375 (mm) REVERT: X 39 MET cc_start: 0.9268 (mtp) cc_final: 0.8953 (mtp) REVERT: X 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8705 (mtp) REVERT: X 205 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8033 (mt) REVERT: Y 83 LEU cc_start: 0.6174 (OUTLIER) cc_final: 0.5956 (tm) REVERT: Y 86 VAL cc_start: 0.3846 (OUTLIER) cc_final: 0.3419 (t) REVERT: Y 214 MET cc_start: 0.8926 (mtp) cc_final: 0.8619 (mtm) REVERT: Z 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8538 (mtp) REVERT: Z 71 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7651 (mt-10) REVERT: Z 75 GLU cc_start: 0.7542 (tm-30) cc_final: 0.7287 (tm-30) REVERT: Z 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3504 (t) REVERT: 0 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: 0 83 LEU cc_start: 0.6079 (OUTLIER) cc_final: 0.5856 (tm) REVERT: 0 128 GLU cc_start: 0.6393 (mm-30) cc_final: 0.6182 (mm-30) REVERT: 1 75 GLU cc_start: 0.7482 (tm-30) cc_final: 0.7115 (tm-30) REVERT: 2 2 ILE cc_start: 0.7782 (mt) cc_final: 0.7390 (mm) REVERT: 2 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: 2 55 MET cc_start: 0.9030 (mtp) cc_final: 0.8704 (mtp) REVERT: 2 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: 3 83 LEU cc_start: 0.6173 (OUTLIER) cc_final: 0.5954 (tm) REVERT: 3 86 VAL cc_start: 0.3842 (OUTLIER) cc_final: 0.3417 (t) REVERT: 3 214 MET cc_start: 0.8927 (mtp) cc_final: 0.8620 (mtm) REVERT: 4 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8537 (mtp) REVERT: 4 71 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7653 (mt-10) REVERT: 4 75 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7283 (tm-30) REVERT: 4 86 VAL cc_start: 0.4206 (OUTLIER) cc_final: 0.3506 (t) REVERT: 5 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: 5 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5856 (tm) REVERT: 5 128 GLU cc_start: 0.6392 (mm-30) cc_final: 0.6180 (mm-30) REVERT: 6 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7117 (tm-30) REVERT: 7 2 ILE cc_start: 0.7758 (mt) cc_final: 0.7373 (mm) REVERT: 7 39 MET cc_start: 0.9266 (mtp) cc_final: 0.8950 (mtp) REVERT: 7 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8704 (mtp) REVERT: 7 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: 8 83 LEU cc_start: 0.6178 (OUTLIER) cc_final: 0.5958 (tm) REVERT: 8 86 VAL cc_start: 0.3847 (OUTLIER) cc_final: 0.3423 (t) REVERT: 8 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8619 (mtm) REVERT: 9 55 MET cc_start: 0.9040 (mtp) cc_final: 0.8537 (mtp) REVERT: 9 71 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7648 (mt-10) REVERT: 9 75 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7284 (tm-30) REVERT: 9 86 VAL cc_start: 0.4203 (OUTLIER) cc_final: 0.3505 (t) REVERT: a 71 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7507 (mt-10) REVERT: a 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5854 (tm) REVERT: a 128 GLU cc_start: 0.6398 (mm-30) cc_final: 0.6184 (mm-30) REVERT: b 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7118 (tm-30) REVERT: c 2 ILE cc_start: 0.7780 (mt) cc_final: 0.7389 (mm) REVERT: c 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: c 55 MET cc_start: 0.9032 (mtp) cc_final: 0.8706 (mtp) REVERT: c 205 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.8032 (mt) REVERT: d 83 LEU cc_start: 0.6176 (OUTLIER) cc_final: 0.5958 (tm) REVERT: d 86 VAL cc_start: 0.3850 (OUTLIER) cc_final: 0.3423 (t) REVERT: d 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8620 (mtm) REVERT: e 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8537 (mtp) REVERT: e 71 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7652 (mt-10) REVERT: e 75 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7286 (tm-30) REVERT: e 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3502 (t) REVERT: f 71 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7514 (mt-10) REVERT: f 83 LEU cc_start: 0.6086 (OUTLIER) cc_final: 0.5861 (tm) REVERT: f 128 GLU cc_start: 0.6396 (mm-30) cc_final: 0.6181 (mm-30) REVERT: g 75 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7119 (tm-30) REVERT: h 2 ILE cc_start: 0.7759 (mt) cc_final: 0.7375 (mm) REVERT: h 39 MET cc_start: 0.9268 (mtp) cc_final: 0.8953 (mtp) REVERT: h 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8705 (mtp) REVERT: h 205 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8033 (mt) REVERT: i 83 LEU cc_start: 0.6174 (OUTLIER) cc_final: 0.5956 (tm) REVERT: i 86 VAL cc_start: 0.3846 (OUTLIER) cc_final: 0.3420 (t) REVERT: i 214 MET cc_start: 0.8926 (mtp) cc_final: 0.8619 (mtm) REVERT: j 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8538 (mtp) REVERT: j 71 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7651 (mt-10) REVERT: j 75 GLU cc_start: 0.7542 (tm-30) cc_final: 0.7287 (tm-30) REVERT: j 86 VAL cc_start: 0.4202 (OUTLIER) cc_final: 0.3504 (t) REVERT: k 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: k 83 LEU cc_start: 0.6079 (OUTLIER) cc_final: 0.5856 (tm) REVERT: k 128 GLU cc_start: 0.6393 (mm-30) cc_final: 0.6182 (mm-30) REVERT: l 75 GLU cc_start: 0.7482 (tm-30) cc_final: 0.7115 (tm-30) REVERT: m 2 ILE cc_start: 0.7782 (mt) cc_final: 0.7391 (mm) REVERT: m 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: m 55 MET cc_start: 0.9030 (mtp) cc_final: 0.8704 (mtp) REVERT: m 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: n 83 LEU cc_start: 0.6173 (OUTLIER) cc_final: 0.5954 (tm) REVERT: n 86 VAL cc_start: 0.3842 (OUTLIER) cc_final: 0.3417 (t) REVERT: n 214 MET cc_start: 0.8927 (mtp) cc_final: 0.8620 (mtm) REVERT: o 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8537 (mtp) REVERT: o 71 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7653 (mt-10) REVERT: o 75 GLU cc_start: 0.7540 (tm-30) cc_final: 0.7283 (tm-30) REVERT: o 86 VAL cc_start: 0.4207 (OUTLIER) cc_final: 0.3507 (t) REVERT: p 71 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7508 (mt-10) REVERT: p 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5856 (tm) REVERT: p 128 GLU cc_start: 0.6392 (mm-30) cc_final: 0.6180 (mm-30) REVERT: q 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7117 (tm-30) REVERT: r 2 ILE cc_start: 0.7758 (mt) cc_final: 0.7374 (mm) REVERT: r 39 MET cc_start: 0.9266 (mtp) cc_final: 0.8950 (mtp) REVERT: r 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8704 (mtp) REVERT: r 205 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.8030 (mt) REVERT: s 83 LEU cc_start: 0.6178 (OUTLIER) cc_final: 0.5958 (tm) REVERT: s 86 VAL cc_start: 0.3848 (OUTLIER) cc_final: 0.3423 (t) REVERT: s 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8619 (mtm) REVERT: t 55 MET cc_start: 0.9040 (mtp) cc_final: 0.8537 (mtp) REVERT: t 71 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7648 (mt-10) REVERT: t 75 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7284 (tm-30) REVERT: t 86 VAL cc_start: 0.4203 (OUTLIER) cc_final: 0.3505 (t) REVERT: u 71 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7507 (mt-10) REVERT: u 83 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5854 (tm) REVERT: u 128 GLU cc_start: 0.6399 (mm-30) cc_final: 0.6184 (mm-30) REVERT: v 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7118 (tm-30) REVERT: w 2 ILE cc_start: 0.7780 (mt) cc_final: 0.7389 (mm) REVERT: w 39 MET cc_start: 0.9270 (mtp) cc_final: 0.8955 (mtp) REVERT: w 55 MET cc_start: 0.9032 (mtp) cc_final: 0.8706 (mtp) REVERT: w 205 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.8032 (mt) REVERT: x 83 LEU cc_start: 0.6176 (OUTLIER) cc_final: 0.5958 (tm) REVERT: x 86 VAL cc_start: 0.3850 (OUTLIER) cc_final: 0.3423 (t) REVERT: x 214 MET cc_start: 0.8925 (mtp) cc_final: 0.8620 (mtm) outliers start: 180 outliers final: 48 residues processed: 1812 average time/residue: 2.0144 time to fit residues: 4824.2380 Evaluate side-chains 1539 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1431 time to evaluate : 8.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 86 VAL Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL 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 86 VAL Chi-restraints excluded: chain I residue 205 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL 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 86 VAL Chi-restraints excluded: chain N residue 205 LEU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL 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 86 VAL Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL 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 86 VAL Chi-restraints excluded: chain X residue 205 LEU Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL 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 86 VAL Chi-restraints excluded: chain 2 residue 205 LEU Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL 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 86 VAL Chi-restraints excluded: chain 7 residue 205 LEU Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL 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 86 VAL Chi-restraints excluded: chain c residue 205 LEU 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 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 86 VAL Chi-restraints excluded: chain h residue 205 LEU 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 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 86 VAL Chi-restraints excluded: chain m residue 205 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL 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 86 VAL Chi-restraints excluded: chain r residue 205 LEU 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 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 86 VAL Chi-restraints excluded: chain w residue 205 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: 0.2980 chunk 1000 optimal weight: 9.9990 chunk 555 optimal weight: 0.6980 chunk 341 optimal weight: 0.0030 chunk 674 optimal weight: 1.9990 chunk 534 optimal weight: 9.9990 chunk 1034 optimal weight: 6.9990 chunk 400 optimal weight: 3.9990 chunk 629 optimal weight: 4.9990 chunk 770 optimal weight: 10.0000 chunk 1198 optimal weight: 10.0000 overall best weight: 1.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 7 GLN A 179 GLN A 183 ASN ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 ASN ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 GLN C 183 ASN D 7 GLN D 67 GLN D 183 ASN E 7 GLN E 183 ASN F 7 GLN F 179 GLN F 183 ASN ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 183 ASN ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 67 GLN H 183 ASN I 7 GLN I 67 GLN I 183 ASN J 7 GLN J 183 ASN K 7 GLN K 179 GLN K 183 ASN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 183 ASN ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 67 GLN M 183 ASN N 7 GLN N 67 GLN N 183 ASN O 7 GLN O 183 ASN P 7 GLN P 179 GLN P 183 ASN ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 183 ASN ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 67 GLN R 179 GLN R 183 ASN S 7 GLN S 67 GLN S 183 ASN T 7 GLN T 183 ASN U 7 GLN U 179 GLN U 183 ASN ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 183 ASN ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 67 GLN W 183 ASN X 7 GLN X 67 GLN X 183 ASN Y 7 GLN Y 183 ASN Z 7 GLN Z 179 GLN Z 183 ASN ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 183 ASN ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 67 GLN 1 183 ASN 2 7 GLN 2 67 GLN 2 183 ASN 3 7 GLN 3 183 ASN 4 7 GLN 4 179 GLN 4 183 ASN ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 183 ASN ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 67 GLN 6 183 ASN 7 7 GLN 7 67 GLN 7 183 ASN 8 7 GLN 8 183 ASN 9 7 GLN 9 179 GLN 9 183 ASN ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 183 ASN ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 67 GLN b 183 ASN c 7 GLN c 67 GLN c 183 ASN d 7 GLN d 183 ASN e 7 GLN e 179 GLN e 183 ASN ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 183 ASN ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 67 GLN g 183 ASN h 7 GLN h 67 GLN h 183 ASN i 7 GLN i 183 ASN j 7 GLN j 179 GLN j 183 ASN ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 183 ASN ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 67 GLN l 179 GLN l 183 ASN m 7 GLN m 67 GLN m 183 ASN n 7 GLN n 183 ASN o 7 GLN o 179 GLN o 183 ASN ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 183 ASN ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 67 GLN q 183 ASN r 7 GLN r 67 GLN r 183 ASN s 7 GLN s 183 ASN t 7 GLN t 179 GLN t 183 ASN ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 183 ASN ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 67 GLN v 183 ASN w 7 GLN w 67 GLN w 183 ASN x 7 GLN x 183 ASN Total number of N/Q/H flips: 134 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7899 moved from start: 0.2661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.056 1.609 110280 Z= 3.619 Angle : 4.774 82.873 151440 Z= 1.613 Chirality : 0.388 4.631 16920 Planarity : 0.013 0.293 18840 Dihedral : 23.798 148.851 19236 Min Nonbonded Distance : 1.139 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 3.09 % Allowed : 9.10 % Favored : 87.82 % 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: 1.42 (0.07), residues: 13140 helix: 1.42 (0.05), residues: 9060 sheet: -0.00 (0.21), residues: 540 loop : 0.03 (0.09), residues: 3540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP 6 184 HIS 0.002 0.001 HIS m 62 PHE 0.012 0.002 PHE n 168 TYR 0.007 0.001 TYR 2 169 ARG 0.036 0.001 ARG U 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 1968 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1620 time to evaluate : 9.184 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.8972 (mtp) cc_final: 0.8398 (mtp) REVERT: A 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: A 75 GLU cc_start: 0.7459 (tm-30) cc_final: 0.7192 (tm-30) REVERT: A 86 VAL cc_start: 0.4268 (OUTLIER) cc_final: 0.3562 (t) REVERT: A 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3935 (ttp) REVERT: B 83 LEU cc_start: 0.5858 (OUTLIER) cc_final: 0.5647 (tm) REVERT: B 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3354 (t) REVERT: B 118 MET cc_start: 0.3978 (OUTLIER) cc_final: 0.3775 (ttp) REVERT: C 10 MET cc_start: 0.6426 (mmt) cc_final: 0.6130 (mmt) REVERT: C 75 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7055 (tm-30) REVERT: E 39 MET cc_start: 0.9277 (mtp) cc_final: 0.9060 (mtm) REVERT: E 83 LEU cc_start: 0.6078 (OUTLIER) cc_final: 0.5851 (tm) REVERT: E 86 VAL cc_start: 0.3699 (OUTLIER) cc_final: 0.3310 (t) REVERT: E 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7969 (ttm110) REVERT: F 55 MET cc_start: 0.8973 (mtp) cc_final: 0.8394 (mtp) REVERT: F 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7637 (mt-10) REVERT: F 75 GLU cc_start: 0.7460 (tm-30) cc_final: 0.7193 (tm-30) REVERT: F 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3561 (t) REVERT: F 118 MET cc_start: 0.4184 (OUTLIER) cc_final: 0.3933 (ttp) REVERT: G 83 LEU cc_start: 0.5855 (OUTLIER) cc_final: 0.5646 (tm) REVERT: G 86 VAL cc_start: 0.3932 (OUTLIER) cc_final: 0.3353 (t) REVERT: G 118 MET cc_start: 0.3981 (OUTLIER) cc_final: 0.3780 (ttp) REVERT: H 10 MET cc_start: 0.6428 (mmt) cc_final: 0.6137 (mmt) REVERT: H 75 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7052 (tm-30) REVERT: J 39 MET cc_start: 0.9276 (mtp) cc_final: 0.9064 (mtm) REVERT: J 83 LEU cc_start: 0.6083 (OUTLIER) cc_final: 0.5852 (tm) REVERT: J 86 VAL cc_start: 0.3697 (OUTLIER) cc_final: 0.3307 (t) REVERT: J 143 ARG cc_start: 0.8318 (ttm-80) cc_final: 0.7968 (ttm110) REVERT: K 55 MET cc_start: 0.8967 (mtp) cc_final: 0.8391 (mtp) REVERT: K 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7639 (mt-10) REVERT: K 75 GLU cc_start: 0.7455 (tm-30) cc_final: 0.7188 (tm-30) REVERT: K 86 VAL cc_start: 0.4273 (OUTLIER) cc_final: 0.3566 (t) REVERT: K 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3941 (ttp) REVERT: L 83 LEU cc_start: 0.5854 (OUTLIER) cc_final: 0.5645 (tm) REVERT: L 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3357 (t) REVERT: L 118 MET cc_start: 0.3980 (OUTLIER) cc_final: 0.3770 (ttp) REVERT: M 10 MET cc_start: 0.6422 (mmt) cc_final: 0.6136 (mmt) REVERT: M 75 GLU cc_start: 0.7412 (tm-30) cc_final: 0.7054 (tm-30) REVERT: O 83 LEU cc_start: 0.6085 (OUTLIER) cc_final: 0.5854 (tm) REVERT: O 86 VAL cc_start: 0.3700 (OUTLIER) cc_final: 0.3310 (t) REVERT: O 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7959 (ttm110) REVERT: P 55 MET cc_start: 0.8949 (mtp) cc_final: 0.8378 (mtp) REVERT: P 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: P 75 GLU cc_start: 0.7456 (tm-30) cc_final: 0.7193 (tm-30) REVERT: P 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3561 (t) REVERT: P 118 MET cc_start: 0.4187 (OUTLIER) cc_final: 0.3932 (ttp) REVERT: Q 83 LEU cc_start: 0.5864 (OUTLIER) cc_final: 0.5651 (tm) REVERT: Q 86 VAL cc_start: 0.3935 (OUTLIER) cc_final: 0.3352 (t) REVERT: Q 118 MET cc_start: 0.3972 (OUTLIER) cc_final: 0.3771 (ttp) REVERT: R 10 MET cc_start: 0.6429 (mmt) cc_final: 0.6135 (mmt) REVERT: R 75 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7053 (tm-30) REVERT: T 83 LEU cc_start: 0.6077 (OUTLIER) cc_final: 0.5849 (tm) REVERT: T 86 VAL cc_start: 0.3702 (OUTLIER) cc_final: 0.3310 (t) REVERT: T 143 ARG cc_start: 0.8319 (ttm-80) cc_final: 0.7963 (ttm110) REVERT: U 55 MET cc_start: 0.8972 (mtp) cc_final: 0.8398 (mtp) REVERT: U 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: U 75 GLU cc_start: 0.7459 (tm-30) cc_final: 0.7192 (tm-30) REVERT: U 86 VAL cc_start: 0.4268 (OUTLIER) cc_final: 0.3561 (t) REVERT: U 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3935 (ttp) REVERT: V 83 LEU cc_start: 0.5857 (OUTLIER) cc_final: 0.5647 (tm) REVERT: V 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3348 (t) REVERT: V 118 MET cc_start: 0.3978 (OUTLIER) cc_final: 0.3775 (ttp) REVERT: W 10 MET cc_start: 0.6426 (mmt) cc_final: 0.6130 (mmt) REVERT: W 75 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7055 (tm-30) REVERT: Y 39 MET cc_start: 0.9277 (mtp) cc_final: 0.9060 (mtm) REVERT: Y 83 LEU cc_start: 0.6078 (OUTLIER) cc_final: 0.5851 (tm) REVERT: Y 86 VAL cc_start: 0.3699 (OUTLIER) cc_final: 0.3309 (t) REVERT: Y 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7969 (ttm110) REVERT: Z 55 MET cc_start: 0.8973 (mtp) cc_final: 0.8395 (mtp) REVERT: Z 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7637 (mt-10) REVERT: Z 75 GLU cc_start: 0.7460 (tm-30) cc_final: 0.7193 (tm-30) REVERT: Z 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3560 (t) REVERT: Z 118 MET cc_start: 0.4184 (OUTLIER) cc_final: 0.3933 (ttp) REVERT: 0 83 LEU cc_start: 0.5855 (OUTLIER) cc_final: 0.5646 (tm) REVERT: 0 86 VAL cc_start: 0.3933 (OUTLIER) cc_final: 0.3353 (t) REVERT: 0 118 MET cc_start: 0.3981 (OUTLIER) cc_final: 0.3779 (ttp) REVERT: 1 10 MET cc_start: 0.6428 (mmt) cc_final: 0.6137 (mmt) REVERT: 1 75 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7052 (tm-30) REVERT: 3 39 MET cc_start: 0.9276 (mtp) cc_final: 0.9064 (mtm) REVERT: 3 83 LEU cc_start: 0.6083 (OUTLIER) cc_final: 0.5852 (tm) REVERT: 3 86 VAL cc_start: 0.3696 (OUTLIER) cc_final: 0.3307 (t) REVERT: 3 143 ARG cc_start: 0.8318 (ttm-80) cc_final: 0.7968 (ttm110) REVERT: 4 55 MET cc_start: 0.8967 (mtp) cc_final: 0.8391 (mtp) REVERT: 4 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7639 (mt-10) REVERT: 4 75 GLU cc_start: 0.7455 (tm-30) cc_final: 0.7188 (tm-30) REVERT: 4 86 VAL cc_start: 0.4272 (OUTLIER) cc_final: 0.3566 (t) REVERT: 4 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3941 (ttp) REVERT: 5 83 LEU cc_start: 0.5854 (OUTLIER) cc_final: 0.5645 (tm) REVERT: 5 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3357 (t) REVERT: 5 118 MET cc_start: 0.3979 (OUTLIER) cc_final: 0.3770 (ttp) REVERT: 6 10 MET cc_start: 0.6422 (mmt) cc_final: 0.6136 (mmt) REVERT: 6 75 GLU cc_start: 0.7412 (tm-30) cc_final: 0.7054 (tm-30) REVERT: 8 83 LEU cc_start: 0.6085 (OUTLIER) cc_final: 0.5854 (tm) REVERT: 8 86 VAL cc_start: 0.3700 (OUTLIER) cc_final: 0.3310 (t) REVERT: 8 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7959 (ttm110) REVERT: 9 55 MET cc_start: 0.8949 (mtp) cc_final: 0.8378 (mtp) REVERT: 9 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: 9 75 GLU cc_start: 0.7456 (tm-30) cc_final: 0.7193 (tm-30) REVERT: 9 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3561 (t) REVERT: 9 118 MET cc_start: 0.4186 (OUTLIER) cc_final: 0.3932 (ttp) REVERT: a 83 LEU cc_start: 0.5864 (OUTLIER) cc_final: 0.5650 (tm) REVERT: a 86 VAL cc_start: 0.3935 (OUTLIER) cc_final: 0.3352 (t) REVERT: a 118 MET cc_start: 0.3972 (OUTLIER) cc_final: 0.3771 (ttp) REVERT: b 10 MET cc_start: 0.6429 (mmt) cc_final: 0.6135 (mmt) REVERT: b 75 GLU cc_start: 0.7414 (tm-30) cc_final: 0.7053 (tm-30) REVERT: d 83 LEU cc_start: 0.6078 (OUTLIER) cc_final: 0.5849 (tm) REVERT: d 86 VAL cc_start: 0.3702 (OUTLIER) cc_final: 0.3309 (t) REVERT: d 143 ARG cc_start: 0.8319 (ttm-80) cc_final: 0.7963 (ttm110) REVERT: e 55 MET cc_start: 0.8972 (mtp) cc_final: 0.8398 (mtp) REVERT: e 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: e 75 GLU cc_start: 0.7459 (tm-30) cc_final: 0.7192 (tm-30) REVERT: e 86 VAL cc_start: 0.4268 (OUTLIER) cc_final: 0.3562 (t) REVERT: e 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3936 (ttp) REVERT: f 83 LEU cc_start: 0.5858 (OUTLIER) cc_final: 0.5647 (tm) REVERT: f 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3354 (t) REVERT: f 118 MET cc_start: 0.3978 (OUTLIER) cc_final: 0.3775 (ttp) REVERT: g 10 MET cc_start: 0.6426 (mmt) cc_final: 0.6130 (mmt) REVERT: g 75 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7055 (tm-30) REVERT: i 39 MET cc_start: 0.9277 (mtp) cc_final: 0.9060 (mtm) REVERT: i 83 LEU cc_start: 0.6079 (OUTLIER) cc_final: 0.5851 (tm) REVERT: i 86 VAL cc_start: 0.3700 (OUTLIER) cc_final: 0.3310 (t) REVERT: i 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7969 (ttm110) REVERT: j 55 MET cc_start: 0.8973 (mtp) cc_final: 0.8394 (mtp) REVERT: j 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7637 (mt-10) REVERT: j 75 GLU cc_start: 0.7460 (tm-30) cc_final: 0.7193 (tm-30) REVERT: j 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3561 (t) REVERT: j 118 MET cc_start: 0.4184 (OUTLIER) cc_final: 0.3933 (ttp) REVERT: k 83 LEU cc_start: 0.5855 (OUTLIER) cc_final: 0.5646 (tm) REVERT: k 86 VAL cc_start: 0.3932 (OUTLIER) cc_final: 0.3353 (t) REVERT: k 118 MET cc_start: 0.3981 (OUTLIER) cc_final: 0.3779 (ttp) REVERT: l 10 MET cc_start: 0.6428 (mmt) cc_final: 0.6137 (mmt) REVERT: l 75 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7052 (tm-30) REVERT: n 39 MET cc_start: 0.9276 (mtp) cc_final: 0.9064 (mtm) REVERT: n 83 LEU cc_start: 0.6083 (OUTLIER) cc_final: 0.5852 (tm) REVERT: n 86 VAL cc_start: 0.3697 (OUTLIER) cc_final: 0.3307 (t) REVERT: n 143 ARG cc_start: 0.8318 (ttm-80) cc_final: 0.7968 (ttm110) REVERT: o 55 MET cc_start: 0.8967 (mtp) cc_final: 0.8391 (mtp) REVERT: o 71 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7640 (mt-10) REVERT: o 75 GLU cc_start: 0.7455 (tm-30) cc_final: 0.7188 (tm-30) REVERT: o 86 VAL cc_start: 0.4273 (OUTLIER) cc_final: 0.3566 (t) REVERT: o 118 MET cc_start: 0.4190 (OUTLIER) cc_final: 0.3941 (ttp) REVERT: p 83 LEU cc_start: 0.5854 (OUTLIER) cc_final: 0.5645 (tm) REVERT: p 86 VAL cc_start: 0.3934 (OUTLIER) cc_final: 0.3356 (t) REVERT: p 118 MET cc_start: 0.3979 (OUTLIER) cc_final: 0.3770 (ttp) REVERT: q 10 MET cc_start: 0.6423 (mmt) cc_final: 0.6136 (mmt) REVERT: q 75 GLU cc_start: 0.7412 (tm-30) cc_final: 0.7054 (tm-30) REVERT: s 83 LEU cc_start: 0.6085 (OUTLIER) cc_final: 0.5854 (tm) REVERT: s 86 VAL cc_start: 0.3700 (OUTLIER) cc_final: 0.3310 (t) REVERT: s 143 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7959 (ttm110) REVERT: t 55 MET cc_start: 0.8949 (mtp) cc_final: 0.8378 (mtp) REVERT: t 71 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: t 75 GLU cc_start: 0.7456 (tm-30) cc_final: 0.7193 (tm-30) REVERT: t 86 VAL cc_start: 0.4266 (OUTLIER) cc_final: 0.3561 (t) REVERT: t 118 MET cc_start: 0.4187 (OUTLIER) cc_final: 0.3932 (ttp) REVERT: u 83 LEU cc_start: 0.5864 (OUTLIER) cc_final: 0.5651 (tm) REVERT: u 86 VAL cc_start: 0.3935 (OUTLIER) cc_final: 0.3352 (t) REVERT: u 118 MET cc_start: 0.3972 (OUTLIER) cc_final: 0.3771 (ttp) REVERT: v 10 MET cc_start: 0.6429 (mmt) cc_final: 0.6135 (mmt) REVERT: v 75 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7053 (tm-30) REVERT: x 83 LEU cc_start: 0.6077 (OUTLIER) cc_final: 0.5849 (tm) REVERT: x 86 VAL cc_start: 0.3702 (OUTLIER) cc_final: 0.3310 (t) REVERT: x 143 ARG cc_start: 0.8319 (ttm-80) cc_final: 0.7963 (ttm110) outliers start: 348 outliers final: 120 residues processed: 1812 average time/residue: 2.1868 time to fit residues: 5143.9396 Evaluate side-chains 1731 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1527 time to evaluate : 8.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 170 LYS 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 118 MET Chi-restraints excluded: chain C residue 2 ILE 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 118 MET Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS 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 118 MET Chi-restraints excluded: chain H residue 2 ILE 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 118 MET Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 2 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 148 THR Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS 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 118 MET Chi-restraints excluded: chain M residue 2 ILE 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 118 MET Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS 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 118 MET Chi-restraints excluded: chain R residue 2 ILE 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 118 MET Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS 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 118 MET Chi-restraints excluded: chain W residue 2 ILE 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 118 MET Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS 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 118 MET Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 2 residue 83 LEU Chi-restraints excluded: chain 2 residue 86 VAL Chi-restraints excluded: chain 2 residue 118 MET Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 148 THR Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS 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 118 MET Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 118 MET Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 148 THR Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 170 LYS 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 118 MET Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 118 MET Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 170 LYS 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 118 MET Chi-restraints excluded: chain g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 118 MET Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 170 LYS 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 118 MET Chi-restraints excluded: chain l residue 2 ILE Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 118 MET Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain n residue 2 ILE Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 170 LYS 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 118 MET Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 118 MET Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 148 THR Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 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 118 MET Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 118 MET Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 148 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 4.9990 chunk 372 optimal weight: 5.9990 chunk 997 optimal weight: 8.9990 chunk 816 optimal weight: 0.7980 chunk 330 optimal weight: 10.0000 chunk 1200 optimal weight: 5.9990 chunk 1297 optimal weight: 2.9990 chunk 1069 optimal weight: 5.9990 chunk 1190 optimal weight: 0.7980 chunk 409 optimal weight: 5.9990 chunk 963 optimal weight: 0.8980 overall best weight: 2.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7919 moved from start: 0.3207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.045 1.124 110280 Z= 2.905 Angle : 4.137 84.237 151440 Z= 1.404 Chirality : 0.312 4.532 16920 Planarity : 0.009 0.218 18840 Dihedral : 27.261 166.528 19200 Min Nonbonded Distance : 1.307 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 3.64 % Allowed : 10.35 % Favored : 86.01 % Cbeta Deviations : 0.05 % 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: 1.32 (0.07), residues: 13140 helix: 1.27 (0.05), residues: 9120 sheet: 0.14 (0.21), residues: 540 loop : 0.18 (0.10), residues: 3480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP 1 184 HIS 0.002 0.001 HIS K 12 PHE 0.014 0.003 PHE v 40 TYR 0.009 0.001 TYR 2 169 ARG 0.026 0.001 ARG U 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 1986 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 1575 time to evaluate : 9.266 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.9045 (mtp) cc_final: 0.8456 (mtp) REVERT: A 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7695 (mt-10) REVERT: A 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7148 (tm-30) REVERT: A 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3635 (t) REVERT: A 109 SER cc_start: 0.4640 (OUTLIER) cc_final: 0.4289 (t) REVERT: A 118 MET cc_start: 0.4209 (OUTLIER) cc_final: 0.3958 (ttp) REVERT: B 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5792 (tm) REVERT: B 86 VAL cc_start: 0.3909 (OUTLIER) cc_final: 0.3417 (t) REVERT: B 109 SER cc_start: 0.4946 (OUTLIER) cc_final: 0.4417 (t) REVERT: B 214 MET cc_start: 0.8859 (mtm) cc_final: 0.8548 (mtm) REVERT: C 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6191 (mmt) REVERT: C 75 GLU cc_start: 0.7410 (tm-30) cc_final: 0.7062 (tm-30) REVERT: C 96 MET cc_start: 0.3211 (OUTLIER) cc_final: 0.2326 (ptt) REVERT: D 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8501 (mttm) REVERT: D 205 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7888 (mp) REVERT: E 83 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.5225 (tt) REVERT: E 86 VAL cc_start: 0.3950 (OUTLIER) cc_final: 0.3541 (t) REVERT: E 109 SER cc_start: 0.4781 (OUTLIER) cc_final: 0.4427 (t) REVERT: E 143 ARG cc_start: 0.8261 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: E 197 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: F 55 MET cc_start: 0.9042 (mtp) cc_final: 0.8454 (mtp) REVERT: F 71 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7694 (mt-10) REVERT: F 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7151 (tm-30) REVERT: F 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3642 (t) REVERT: F 109 SER cc_start: 0.4633 (OUTLIER) cc_final: 0.4287 (t) REVERT: F 118 MET cc_start: 0.4211 (OUTLIER) cc_final: 0.3956 (ttp) REVERT: G 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5789 (tm) REVERT: G 86 VAL cc_start: 0.3908 (OUTLIER) cc_final: 0.3416 (t) REVERT: G 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4419 (t) REVERT: G 214 MET cc_start: 0.8851 (mtm) cc_final: 0.8537 (mtm) REVERT: H 10 MET cc_start: 0.6513 (mmt) cc_final: 0.6183 (mmt) REVERT: H 75 GLU cc_start: 0.7408 (tm-30) cc_final: 0.7062 (tm-30) REVERT: H 96 MET cc_start: 0.3212 (OUTLIER) cc_final: 0.2321 (ptt) REVERT: I 182 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8500 (mttm) REVERT: I 205 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7886 (mp) REVERT: J 83 LEU cc_start: 0.5908 (OUTLIER) cc_final: 0.5230 (tt) REVERT: J 86 VAL cc_start: 0.3946 (OUTLIER) cc_final: 0.3538 (t) REVERT: J 109 SER cc_start: 0.4768 (OUTLIER) cc_final: 0.4399 (t) REVERT: J 143 ARG cc_start: 0.8259 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: J 197 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: K 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8451 (mtp) REVERT: K 71 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7699 (mt-10) REVERT: K 75 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7142 (tm-30) REVERT: K 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3638 (t) REVERT: K 109 SER cc_start: 0.4638 (OUTLIER) cc_final: 0.4291 (t) REVERT: K 118 MET cc_start: 0.4193 (OUTLIER) cc_final: 0.3936 (ttp) REVERT: L 83 LEU cc_start: 0.6021 (OUTLIER) cc_final: 0.5782 (tm) REVERT: L 86 VAL cc_start: 0.4114 (OUTLIER) cc_final: 0.3631 (t) REVERT: L 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4429 (t) REVERT: L 214 MET cc_start: 0.8857 (mtm) cc_final: 0.8548 (mtm) REVERT: M 10 MET cc_start: 0.6507 (mmt) cc_final: 0.6172 (mmt) REVERT: M 75 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7071 (tm-30) REVERT: M 96 MET cc_start: 0.3210 (OUTLIER) cc_final: 0.2321 (ptt) REVERT: N 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8500 (mttm) REVERT: N 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7886 (mp) REVERT: O 83 LEU cc_start: 0.5907 (OUTLIER) cc_final: 0.5231 (tt) REVERT: O 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3546 (t) REVERT: O 109 SER cc_start: 0.4780 (OUTLIER) cc_final: 0.4406 (t) REVERT: O 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8027 (ttm110) REVERT: O 197 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7515 (m-30) REVERT: P 55 MET cc_start: 0.9022 (mtp) cc_final: 0.8429 (mtp) REVERT: P 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7692 (mt-10) REVERT: P 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7153 (tm-30) REVERT: P 86 VAL cc_start: 0.4341 (OUTLIER) cc_final: 0.3641 (t) REVERT: P 109 SER cc_start: 0.4637 (OUTLIER) cc_final: 0.4290 (t) REVERT: P 118 MET cc_start: 0.4186 (OUTLIER) cc_final: 0.3943 (ttp) REVERT: Q 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5791 (tm) REVERT: Q 86 VAL cc_start: 0.3911 (OUTLIER) cc_final: 0.3414 (t) REVERT: Q 109 SER cc_start: 0.4950 (OUTLIER) cc_final: 0.4424 (t) REVERT: Q 214 MET cc_start: 0.8852 (mtm) cc_final: 0.8537 (mtm) REVERT: R 10 MET cc_start: 0.6521 (mmt) cc_final: 0.6184 (mmt) REVERT: R 75 GLU cc_start: 0.7407 (tm-30) cc_final: 0.7065 (tm-30) REVERT: R 96 MET cc_start: 0.3226 (OUTLIER) cc_final: 0.2335 (ptt) REVERT: S 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8499 (mttm) REVERT: S 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7888 (mp) REVERT: T 39 MET cc_start: 0.9184 (mtp) cc_final: 0.8755 (mtt) REVERT: T 83 LEU cc_start: 0.5903 (OUTLIER) cc_final: 0.5229 (tt) REVERT: T 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3545 (t) REVERT: T 109 SER cc_start: 0.4778 (OUTLIER) cc_final: 0.4412 (t) REVERT: T 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: T 197 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7517 (m-30) REVERT: U 55 MET cc_start: 0.9045 (mtp) cc_final: 0.8456 (mtp) REVERT: U 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7695 (mt-10) REVERT: U 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7147 (tm-30) REVERT: U 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3635 (t) REVERT: U 109 SER cc_start: 0.4640 (OUTLIER) cc_final: 0.4289 (t) REVERT: U 118 MET cc_start: 0.4209 (OUTLIER) cc_final: 0.3958 (ttp) REVERT: V 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5792 (tm) REVERT: V 86 VAL cc_start: 0.3910 (OUTLIER) cc_final: 0.3418 (t) REVERT: V 109 SER cc_start: 0.4946 (OUTLIER) cc_final: 0.4417 (t) REVERT: V 214 MET cc_start: 0.8859 (mtm) cc_final: 0.8548 (mtm) REVERT: W 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6191 (mmt) REVERT: W 75 GLU cc_start: 0.7410 (tm-30) cc_final: 0.7063 (tm-30) REVERT: W 96 MET cc_start: 0.3211 (OUTLIER) cc_final: 0.2326 (ptt) REVERT: X 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8501 (mttm) REVERT: X 205 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7888 (mp) REVERT: Y 83 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.5225 (tt) REVERT: Y 86 VAL cc_start: 0.3950 (OUTLIER) cc_final: 0.3541 (t) REVERT: Y 109 SER cc_start: 0.4781 (OUTLIER) cc_final: 0.4427 (t) REVERT: Y 143 ARG cc_start: 0.8261 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: Y 197 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: Z 55 MET cc_start: 0.9042 (mtp) cc_final: 0.8452 (mtp) REVERT: Z 71 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7694 (mt-10) REVERT: Z 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7151 (tm-30) REVERT: Z 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3642 (t) REVERT: Z 109 SER cc_start: 0.4632 (OUTLIER) cc_final: 0.4287 (t) REVERT: Z 118 MET cc_start: 0.4211 (OUTLIER) cc_final: 0.3956 (ttp) REVERT: 0 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5789 (tm) REVERT: 0 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3632 (t) REVERT: 0 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4419 (t) REVERT: 0 214 MET cc_start: 0.8851 (mtm) cc_final: 0.8538 (mtm) REVERT: 1 10 MET cc_start: 0.6513 (mmt) cc_final: 0.6183 (mmt) REVERT: 1 75 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7062 (tm-30) REVERT: 1 96 MET cc_start: 0.3212 (OUTLIER) cc_final: 0.2321 (ptt) REVERT: 2 182 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8500 (mttm) REVERT: 2 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7886 (mp) REVERT: 3 83 LEU cc_start: 0.5908 (OUTLIER) cc_final: 0.5230 (tt) REVERT: 3 86 VAL cc_start: 0.3946 (OUTLIER) cc_final: 0.3538 (t) REVERT: 3 109 SER cc_start: 0.4768 (OUTLIER) cc_final: 0.4399 (t) REVERT: 3 143 ARG cc_start: 0.8259 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: 3 197 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: 4 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8452 (mtp) REVERT: 4 71 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7699 (mt-10) REVERT: 4 75 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7142 (tm-30) REVERT: 4 86 VAL cc_start: 0.4339 (OUTLIER) cc_final: 0.3638 (t) REVERT: 4 109 SER cc_start: 0.4638 (OUTLIER) cc_final: 0.4291 (t) REVERT: 4 118 MET cc_start: 0.4193 (OUTLIER) cc_final: 0.3936 (ttp) REVERT: 5 83 LEU cc_start: 0.6021 (OUTLIER) cc_final: 0.5782 (tm) REVERT: 5 86 VAL cc_start: 0.4115 (OUTLIER) cc_final: 0.3631 (t) REVERT: 5 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4429 (t) REVERT: 5 214 MET cc_start: 0.8857 (mtm) cc_final: 0.8548 (mtm) REVERT: 6 10 MET cc_start: 0.6507 (mmt) cc_final: 0.6172 (mmt) REVERT: 6 75 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7071 (tm-30) REVERT: 6 96 MET cc_start: 0.3210 (OUTLIER) cc_final: 0.2321 (ptt) REVERT: 7 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8499 (mttm) REVERT: 7 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7886 (mp) REVERT: 8 83 LEU cc_start: 0.5907 (OUTLIER) cc_final: 0.5231 (tt) REVERT: 8 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3546 (t) REVERT: 8 109 SER cc_start: 0.4780 (OUTLIER) cc_final: 0.4406 (t) REVERT: 8 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8027 (ttm110) REVERT: 8 197 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7515 (m-30) REVERT: 9 55 MET cc_start: 0.9022 (mtp) cc_final: 0.8429 (mtp) REVERT: 9 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7692 (mt-10) REVERT: 9 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7153 (tm-30) REVERT: 9 86 VAL cc_start: 0.4341 (OUTLIER) cc_final: 0.3641 (t) REVERT: 9 109 SER cc_start: 0.4637 (OUTLIER) cc_final: 0.4290 (t) REVERT: 9 118 MET cc_start: 0.4186 (OUTLIER) cc_final: 0.3943 (ttp) REVERT: a 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5791 (tm) REVERT: a 86 VAL cc_start: 0.3911 (OUTLIER) cc_final: 0.3414 (t) REVERT: a 109 SER cc_start: 0.4950 (OUTLIER) cc_final: 0.4424 (t) REVERT: a 214 MET cc_start: 0.8853 (mtm) cc_final: 0.8538 (mtm) REVERT: b 10 MET cc_start: 0.6521 (mmt) cc_final: 0.6183 (mmt) REVERT: b 75 GLU cc_start: 0.7407 (tm-30) cc_final: 0.7063 (tm-30) REVERT: b 96 MET cc_start: 0.3226 (OUTLIER) cc_final: 0.2335 (ptt) REVERT: c 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8499 (mttm) REVERT: c 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7888 (mp) REVERT: d 39 MET cc_start: 0.9184 (mtp) cc_final: 0.8756 (mtt) REVERT: d 83 LEU cc_start: 0.5902 (OUTLIER) cc_final: 0.5229 (tt) REVERT: d 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3545 (t) REVERT: d 109 SER cc_start: 0.4778 (OUTLIER) cc_final: 0.4412 (t) REVERT: d 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: d 197 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7517 (m-30) REVERT: e 55 MET cc_start: 0.9045 (mtp) cc_final: 0.8456 (mtp) REVERT: e 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7695 (mt-10) REVERT: e 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7147 (tm-30) REVERT: e 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3636 (t) REVERT: e 109 SER cc_start: 0.4640 (OUTLIER) cc_final: 0.4289 (t) REVERT: e 118 MET cc_start: 0.4209 (OUTLIER) cc_final: 0.3958 (ttp) REVERT: f 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5792 (tm) REVERT: f 86 VAL cc_start: 0.3909 (OUTLIER) cc_final: 0.3417 (t) REVERT: f 109 SER cc_start: 0.4946 (OUTLIER) cc_final: 0.4417 (t) REVERT: f 214 MET cc_start: 0.8859 (mtm) cc_final: 0.8548 (mtm) REVERT: g 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6191 (mmt) REVERT: g 75 GLU cc_start: 0.7410 (tm-30) cc_final: 0.7062 (tm-30) REVERT: g 96 MET cc_start: 0.3211 (OUTLIER) cc_final: 0.2327 (ptt) REVERT: h 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8502 (mttm) REVERT: h 205 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7888 (mp) REVERT: i 83 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.5225 (tt) REVERT: i 86 VAL cc_start: 0.3951 (OUTLIER) cc_final: 0.3541 (t) REVERT: i 109 SER cc_start: 0.4781 (OUTLIER) cc_final: 0.4427 (t) REVERT: i 143 ARG cc_start: 0.8261 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: i 197 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: j 55 MET cc_start: 0.9042 (mtp) cc_final: 0.8454 (mtp) REVERT: j 71 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7694 (mt-10) REVERT: j 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7150 (tm-30) REVERT: j 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3642 (t) REVERT: j 109 SER cc_start: 0.4632 (OUTLIER) cc_final: 0.4287 (t) REVERT: j 118 MET cc_start: 0.4212 (OUTLIER) cc_final: 0.3957 (ttp) REVERT: k 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5789 (tm) REVERT: k 86 VAL cc_start: 0.3908 (OUTLIER) cc_final: 0.3416 (t) REVERT: k 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4419 (t) REVERT: k 214 MET cc_start: 0.8851 (mtm) cc_final: 0.8538 (mtm) REVERT: l 10 MET cc_start: 0.6513 (mmt) cc_final: 0.6183 (mmt) REVERT: l 75 GLU cc_start: 0.7408 (tm-30) cc_final: 0.7061 (tm-30) REVERT: l 96 MET cc_start: 0.3212 (OUTLIER) cc_final: 0.2320 (ptt) REVERT: m 182 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8500 (mttm) REVERT: m 205 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7886 (mp) REVERT: n 83 LEU cc_start: 0.5908 (OUTLIER) cc_final: 0.5230 (tt) REVERT: n 86 VAL cc_start: 0.3946 (OUTLIER) cc_final: 0.3537 (t) REVERT: n 109 SER cc_start: 0.4768 (OUTLIER) cc_final: 0.4398 (t) REVERT: n 143 ARG cc_start: 0.8259 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: n 197 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7519 (m-30) REVERT: o 55 MET cc_start: 0.9039 (mtp) cc_final: 0.8451 (mtp) REVERT: o 71 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7699 (mt-10) REVERT: o 75 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7142 (tm-30) REVERT: o 86 VAL cc_start: 0.4340 (OUTLIER) cc_final: 0.3638 (t) REVERT: o 109 SER cc_start: 0.4638 (OUTLIER) cc_final: 0.4290 (t) REVERT: o 118 MET cc_start: 0.4193 (OUTLIER) cc_final: 0.3936 (ttp) REVERT: p 83 LEU cc_start: 0.6021 (OUTLIER) cc_final: 0.5782 (tm) REVERT: p 86 VAL cc_start: 0.4114 (OUTLIER) cc_final: 0.3635 (t) REVERT: p 109 SER cc_start: 0.4949 (OUTLIER) cc_final: 0.4430 (t) REVERT: p 214 MET cc_start: 0.8857 (mtm) cc_final: 0.8548 (mtm) REVERT: q 10 MET cc_start: 0.6508 (mmt) cc_final: 0.6172 (mmt) REVERT: q 75 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7071 (tm-30) REVERT: q 96 MET cc_start: 0.3211 (OUTLIER) cc_final: 0.2322 (ptt) REVERT: r 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8499 (mttm) REVERT: r 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7886 (mp) REVERT: s 83 LEU cc_start: 0.5907 (OUTLIER) cc_final: 0.5231 (tt) REVERT: s 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3546 (t) REVERT: s 109 SER cc_start: 0.4780 (OUTLIER) cc_final: 0.4406 (t) REVERT: s 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8027 (ttm110) REVERT: s 197 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7515 (m-30) REVERT: t 55 MET cc_start: 0.9022 (mtp) cc_final: 0.8430 (mtp) REVERT: t 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7692 (mt-10) REVERT: t 75 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7153 (tm-30) REVERT: t 86 VAL cc_start: 0.4341 (OUTLIER) cc_final: 0.3641 (t) REVERT: t 109 SER cc_start: 0.4637 (OUTLIER) cc_final: 0.4290 (t) REVERT: t 118 MET cc_start: 0.4186 (OUTLIER) cc_final: 0.3943 (ttp) REVERT: u 83 LEU cc_start: 0.6023 (OUTLIER) cc_final: 0.5791 (tm) REVERT: u 86 VAL cc_start: 0.3911 (OUTLIER) cc_final: 0.3414 (t) REVERT: u 109 SER cc_start: 0.4950 (OUTLIER) cc_final: 0.4425 (t) REVERT: u 214 MET cc_start: 0.8853 (mtm) cc_final: 0.8539 (mtm) REVERT: v 10 MET cc_start: 0.6521 (mmt) cc_final: 0.6184 (mmt) REVERT: v 75 GLU cc_start: 0.7407 (tm-30) cc_final: 0.7065 (tm-30) REVERT: v 96 MET cc_start: 0.3226 (OUTLIER) cc_final: 0.2335 (ptt) REVERT: w 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8499 (mttm) REVERT: w 205 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7888 (mp) REVERT: x 39 MET cc_start: 0.9184 (mtp) cc_final: 0.8755 (mtt) REVERT: x 83 LEU cc_start: 0.5902 (OUTLIER) cc_final: 0.5229 (tt) REVERT: x 86 VAL cc_start: 0.3952 (OUTLIER) cc_final: 0.3546 (t) REVERT: x 109 SER cc_start: 0.4778 (OUTLIER) cc_final: 0.4412 (t) REVERT: x 143 ARG cc_start: 0.8258 (ttm-80) cc_final: 0.8026 (ttm110) REVERT: x 197 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7517 (m-30) outliers start: 411 outliers final: 146 residues processed: 1818 average time/residue: 2.1429 time to fit residues: 5124.8902 Evaluate side-chains 1844 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1542 time to evaluate : 8.998 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 170 LYS 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 109 SER Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 182 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 109 SER Chi-restraints excluded: chain E residue 148 THR 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS 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 109 SER Chi-restraints excluded: chain H residue 2 ILE Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 96 MET Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 182 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain I residue 205 LEU Chi-restraints excluded: chain J residue 2 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 109 SER Chi-restraints excluded: chain J residue 148 THR 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 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS 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 109 SER Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 96 MET Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 118 MET Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 182 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain N residue 205 LEU Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 109 SER Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 18 ARG Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 96 MET Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 118 MET Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 109 SER Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS 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 109 SER Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 96 MET Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 118 MET Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 182 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain X residue 205 LEU Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR 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 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS 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 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 96 MET Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 86 VAL Chi-restraints excluded: chain 2 residue 118 MET Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 182 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 2 residue 205 LEU Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR 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 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS 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 109 SER Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 96 MET Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 118 MET Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 182 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 7 residue 205 LEU Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 109 SER Chi-restraints excluded: chain 8 residue 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP 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 109 SER Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 96 MET Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 118 MET Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 182 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain c residue 205 LEU Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 170 LYS 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 109 SER Chi-restraints excluded: chain g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 96 MET Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 118 MET Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 182 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 205 LEU Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR 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 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 170 LYS 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 109 SER Chi-restraints excluded: chain l residue 2 ILE Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 96 MET Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 118 MET Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 182 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain m residue 205 LEU Chi-restraints excluded: chain n residue 2 ILE 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 n residue 148 THR 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 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 170 LYS 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 109 SER Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 118 MET Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 182 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain r residue 205 LEU Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 LYS 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 109 SER Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 96 MET Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 118 MET Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 182 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain w residue 205 LEU Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 5.9990 chunk 902 optimal weight: 9.9990 chunk 623 optimal weight: 8.9990 chunk 132 optimal weight: 8.9990 chunk 573 optimal weight: 3.9990 chunk 806 optimal weight: 1.9990 chunk 1205 optimal weight: 0.9980 chunk 1275 optimal weight: 0.6980 chunk 629 optimal weight: 5.9990 chunk 1142 optimal weight: 1.9990 chunk 343 optimal weight: 0.8980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 21 ASN E 21 ASN ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 21 ASN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 ASN ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 21 ASN ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 21 ASN Y 21 ASN ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 21 ASN ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 21 ASN ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 21 ASN ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 ASN i 21 ASN ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 21 ASN ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 21 ASN ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 21 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.3499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.042 1.260 110280 Z= 2.712 Angle : 3.849 77.432 151440 Z= 1.307 Chirality : 0.308 4.635 16920 Planarity : 0.010 0.339 18840 Dihedral : 29.768 179.721 19200 Min Nonbonded Distance : 1.267 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 3.70 % Allowed : 11.41 % Favored : 84.89 % 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: 1.57 (0.07), residues: 13140 helix: 1.51 (0.05), residues: 9060 sheet: 0.19 (0.22), residues: 540 loop : 0.13 (0.10), residues: 3540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP P 117 HIS 0.002 0.000 HIS K 84 PHE 0.010 0.002 PHE J 168 TYR 0.009 0.001 TYR w 169 ARG 0.040 0.001 ARG G 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 1976 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 1559 time to evaluate : 8.986 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: A 55 MET cc_start: 0.9043 (mtp) cc_final: 0.8442 (mtp) REVERT: A 71 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7702 (mt-10) REVERT: A 75 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7232 (tm-30) REVERT: A 86 VAL cc_start: 0.4376 (OUTLIER) cc_final: 0.3667 (t) REVERT: A 109 SER cc_start: 0.4595 (OUTLIER) cc_final: 0.4302 (t) REVERT: A 118 MET cc_start: 0.4402 (OUTLIER) cc_final: 0.4076 (ttp) REVERT: B 83 LEU cc_start: 0.5995 (OUTLIER) cc_final: 0.5748 (tm) REVERT: B 86 VAL cc_start: 0.4116 (OUTLIER) cc_final: 0.3651 (t) REVERT: B 109 SER cc_start: 0.5043 (OUTLIER) cc_final: 0.4560 (t) REVERT: B 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8551 (mtm) REVERT: C 10 MET cc_start: 0.6475 (mmt) cc_final: 0.6169 (mmt) REVERT: C 75 GLU cc_start: 0.7342 (tm-30) cc_final: 0.7012 (tm-30) REVERT: C 96 MET cc_start: 0.3095 (OUTLIER) cc_final: 0.2275 (ptt) REVERT: C 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6812 (ppt170) REVERT: D 109 SER cc_start: 0.4531 (OUTLIER) cc_final: 0.4321 (t) REVERT: D 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8471 (mttm) REVERT: D 205 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7874 (mp) REVERT: E 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5229 (tt) REVERT: E 86 VAL cc_start: 0.4013 (OUTLIER) cc_final: 0.3620 (t) REVERT: E 109 SER cc_start: 0.4937 (OUTLIER) cc_final: 0.4573 (t) REVERT: E 197 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: F 55 MET cc_start: 0.9049 (mtp) cc_final: 0.8442 (mtp) REVERT: F 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7701 (mt-10) REVERT: F 75 GLU cc_start: 0.7487 (tm-30) cc_final: 0.7227 (tm-30) REVERT: F 86 VAL cc_start: 0.4376 (OUTLIER) cc_final: 0.3675 (t) REVERT: F 109 SER cc_start: 0.4593 (OUTLIER) cc_final: 0.4295 (t) REVERT: F 118 MET cc_start: 0.4395 (OUTLIER) cc_final: 0.4080 (ttp) REVERT: G 83 LEU cc_start: 0.5989 (OUTLIER) cc_final: 0.5750 (tm) REVERT: G 86 VAL cc_start: 0.4119 (OUTLIER) cc_final: 0.3652 (t) REVERT: G 109 SER cc_start: 0.5063 (OUTLIER) cc_final: 0.4554 (t) REVERT: G 214 MET cc_start: 0.8867 (mtm) cc_final: 0.8550 (mtm) REVERT: H 10 MET cc_start: 0.6470 (mmt) cc_final: 0.6174 (mmt) REVERT: H 75 GLU cc_start: 0.7334 (tm-30) cc_final: 0.7013 (tm-30) REVERT: H 96 MET cc_start: 0.3088 (OUTLIER) cc_final: 0.2282 (ptt) REVERT: H 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6809 (ppt170) REVERT: I 109 SER cc_start: 0.4522 (OUTLIER) cc_final: 0.4314 (t) REVERT: I 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8473 (mttm) REVERT: I 205 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7871 (mp) REVERT: J 83 LEU cc_start: 0.5935 (OUTLIER) cc_final: 0.5228 (tt) REVERT: J 86 VAL cc_start: 0.4006 (OUTLIER) cc_final: 0.3617 (t) REVERT: J 109 SER cc_start: 0.4914 (OUTLIER) cc_final: 0.4547 (t) REVERT: J 197 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7405 (m-30) REVERT: K 55 MET cc_start: 0.9037 (mtp) cc_final: 0.8439 (mtp) REVERT: K 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7699 (mt-10) REVERT: K 75 GLU cc_start: 0.7481 (tm-30) cc_final: 0.7223 (tm-30) REVERT: K 86 VAL cc_start: 0.4367 (OUTLIER) cc_final: 0.3662 (t) REVERT: K 109 SER cc_start: 0.4605 (OUTLIER) cc_final: 0.4310 (t) REVERT: K 118 MET cc_start: 0.4396 (OUTLIER) cc_final: 0.4083 (ttp) REVERT: L 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5745 (tm) REVERT: L 86 VAL cc_start: 0.4118 (OUTLIER) cc_final: 0.3650 (t) REVERT: L 109 SER cc_start: 0.5089 (OUTLIER) cc_final: 0.4602 (t) REVERT: L 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8547 (mtm) REVERT: M 10 MET cc_start: 0.6482 (mmt) cc_final: 0.6174 (mmt) REVERT: M 75 GLU cc_start: 0.7340 (tm-30) cc_final: 0.7016 (tm-30) REVERT: M 96 MET cc_start: 0.3101 (OUTLIER) cc_final: 0.2290 (ptt) REVERT: M 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6812 (ppt170) REVERT: N 86 VAL cc_start: 0.4568 (OUTLIER) cc_final: 0.4068 (t) REVERT: N 109 SER cc_start: 0.4663 (OUTLIER) cc_final: 0.4454 (t) REVERT: N 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8470 (mttm) REVERT: N 205 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7870 (mp) REVERT: O 83 LEU cc_start: 0.5941 (OUTLIER) cc_final: 0.5236 (tt) REVERT: O 86 VAL cc_start: 0.4008 (OUTLIER) cc_final: 0.3618 (t) REVERT: O 109 SER cc_start: 0.4927 (OUTLIER) cc_final: 0.4564 (t) REVERT: O 197 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7405 (m-30) REVERT: P 55 MET cc_start: 0.8950 (mtp) cc_final: 0.8345 (mtp) REVERT: P 71 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7691 (mt-10) REVERT: P 75 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7210 (tm-30) REVERT: P 86 VAL cc_start: 0.4367 (OUTLIER) cc_final: 0.3670 (t) REVERT: P 109 SER cc_start: 0.4602 (OUTLIER) cc_final: 0.4309 (t) REVERT: P 118 MET cc_start: 0.4373 (OUTLIER) cc_final: 0.4062 (ttp) REVERT: Q 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5740 (tm) REVERT: Q 86 VAL cc_start: 0.4123 (OUTLIER) cc_final: 0.3656 (t) REVERT: Q 109 SER cc_start: 0.5041 (OUTLIER) cc_final: 0.4547 (t) REVERT: Q 214 MET cc_start: 0.8867 (mtm) cc_final: 0.8534 (mtm) REVERT: R 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6187 (mmt) REVERT: R 75 GLU cc_start: 0.7337 (tm-30) cc_final: 0.7020 (tm-30) REVERT: R 96 MET cc_start: 0.3104 (OUTLIER) cc_final: 0.2283 (ptt) REVERT: R 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6811 (ppt170) REVERT: S 109 SER cc_start: 0.4654 (OUTLIER) cc_final: 0.4440 (t) REVERT: S 182 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8476 (mttm) REVERT: S 205 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7872 (mp) REVERT: T 83 LEU cc_start: 0.5943 (OUTLIER) cc_final: 0.5229 (tt) REVERT: T 86 VAL cc_start: 0.4012 (OUTLIER) cc_final: 0.3619 (t) REVERT: T 109 SER cc_start: 0.4918 (OUTLIER) cc_final: 0.4553 (t) REVERT: T 197 ASP cc_start: 0.7857 (OUTLIER) cc_final: 0.7402 (m-30) REVERT: U 55 MET cc_start: 0.9042 (mtp) cc_final: 0.8439 (mtp) REVERT: U 71 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7702 (mt-10) REVERT: U 75 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7232 (tm-30) REVERT: U 86 VAL cc_start: 0.4375 (OUTLIER) cc_final: 0.3667 (t) REVERT: U 109 SER cc_start: 0.4595 (OUTLIER) cc_final: 0.4302 (t) REVERT: U 118 MET cc_start: 0.4401 (OUTLIER) cc_final: 0.4075 (ttp) REVERT: V 83 LEU cc_start: 0.5995 (OUTLIER) cc_final: 0.5748 (tm) REVERT: V 86 VAL cc_start: 0.4116 (OUTLIER) cc_final: 0.3651 (t) REVERT: V 109 SER cc_start: 0.5043 (OUTLIER) cc_final: 0.4560 (t) REVERT: V 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8551 (mtm) REVERT: W 10 MET cc_start: 0.6475 (mmt) cc_final: 0.6169 (mmt) REVERT: W 75 GLU cc_start: 0.7342 (tm-30) cc_final: 0.7012 (tm-30) REVERT: W 96 MET cc_start: 0.3095 (OUTLIER) cc_final: 0.2275 (ptt) REVERT: W 162 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.6811 (ppt170) REVERT: X 109 SER cc_start: 0.4530 (OUTLIER) cc_final: 0.4320 (t) REVERT: X 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8472 (mttm) REVERT: X 205 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7874 (mp) REVERT: Y 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5228 (tt) REVERT: Y 86 VAL cc_start: 0.4014 (OUTLIER) cc_final: 0.3620 (t) REVERT: Y 109 SER cc_start: 0.4936 (OUTLIER) cc_final: 0.4573 (t) REVERT: Y 197 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: Z 55 MET cc_start: 0.9049 (mtp) cc_final: 0.8444 (mtp) REVERT: Z 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7701 (mt-10) REVERT: Z 75 GLU cc_start: 0.7487 (tm-30) cc_final: 0.7227 (tm-30) REVERT: Z 86 VAL cc_start: 0.4376 (OUTLIER) cc_final: 0.3675 (t) REVERT: Z 109 SER cc_start: 0.4593 (OUTLIER) cc_final: 0.4295 (t) REVERT: Z 118 MET cc_start: 0.4395 (OUTLIER) cc_final: 0.4079 (ttp) REVERT: 0 83 LEU cc_start: 0.5989 (OUTLIER) cc_final: 0.5750 (tm) REVERT: 0 86 VAL cc_start: 0.4120 (OUTLIER) cc_final: 0.3652 (t) REVERT: 0 109 SER cc_start: 0.5063 (OUTLIER) cc_final: 0.4554 (t) REVERT: 0 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8554 (mtm) REVERT: 1 10 MET cc_start: 0.6469 (mmt) cc_final: 0.6174 (mmt) REVERT: 1 75 GLU cc_start: 0.7334 (tm-30) cc_final: 0.7013 (tm-30) REVERT: 1 96 MET cc_start: 0.3087 (OUTLIER) cc_final: 0.2282 (ptt) REVERT: 1 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6810 (ppt170) REVERT: 2 109 SER cc_start: 0.4521 (OUTLIER) cc_final: 0.4314 (t) REVERT: 2 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8473 (mttm) REVERT: 2 205 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7871 (mp) REVERT: 3 83 LEU cc_start: 0.5935 (OUTLIER) cc_final: 0.5228 (tt) REVERT: 3 86 VAL cc_start: 0.4006 (OUTLIER) cc_final: 0.3617 (t) REVERT: 3 109 SER cc_start: 0.4914 (OUTLIER) cc_final: 0.4548 (t) REVERT: 3 197 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7405 (m-30) REVERT: 4 55 MET cc_start: 0.9036 (mtp) cc_final: 0.8439 (mtp) REVERT: 4 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7699 (mt-10) REVERT: 4 75 GLU cc_start: 0.7481 (tm-30) cc_final: 0.7223 (tm-30) REVERT: 4 86 VAL cc_start: 0.4366 (OUTLIER) cc_final: 0.3662 (t) REVERT: 4 109 SER cc_start: 0.4605 (OUTLIER) cc_final: 0.4311 (t) REVERT: 4 118 MET cc_start: 0.4396 (OUTLIER) cc_final: 0.4084 (ttp) REVERT: 5 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5745 (tm) REVERT: 5 86 VAL cc_start: 0.4118 (OUTLIER) cc_final: 0.3651 (t) REVERT: 5 109 SER cc_start: 0.5089 (OUTLIER) cc_final: 0.4602 (t) REVERT: 5 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8545 (mtm) REVERT: 6 10 MET cc_start: 0.6482 (mmt) cc_final: 0.6174 (mmt) REVERT: 6 75 GLU cc_start: 0.7340 (tm-30) cc_final: 0.7016 (tm-30) REVERT: 6 96 MET cc_start: 0.3101 (OUTLIER) cc_final: 0.2290 (ptt) REVERT: 6 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6813 (ppt170) REVERT: 7 86 VAL cc_start: 0.4568 (OUTLIER) cc_final: 0.4067 (t) REVERT: 7 109 SER cc_start: 0.4663 (OUTLIER) cc_final: 0.4454 (t) REVERT: 7 182 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8469 (mttm) REVERT: 7 205 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7870 (mp) REVERT: 8 83 LEU cc_start: 0.5941 (OUTLIER) cc_final: 0.5236 (tt) REVERT: 8 86 VAL cc_start: 0.4008 (OUTLIER) cc_final: 0.3618 (t) REVERT: 8 109 SER cc_start: 0.4927 (OUTLIER) cc_final: 0.4565 (t) REVERT: 8 197 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7404 (m-30) REVERT: 9 55 MET cc_start: 0.8950 (mtp) cc_final: 0.8346 (mtp) REVERT: 9 71 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7691 (mt-10) REVERT: 9 75 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7210 (tm-30) REVERT: 9 86 VAL cc_start: 0.4367 (OUTLIER) cc_final: 0.3670 (t) REVERT: 9 109 SER cc_start: 0.4602 (OUTLIER) cc_final: 0.4310 (t) REVERT: 9 118 MET cc_start: 0.4373 (OUTLIER) cc_final: 0.4062 (ttp) REVERT: a 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5740 (tm) REVERT: a 86 VAL cc_start: 0.4123 (OUTLIER) cc_final: 0.3657 (t) REVERT: a 109 SER cc_start: 0.5040 (OUTLIER) cc_final: 0.4548 (t) REVERT: a 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8537 (mtm) REVERT: b 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6186 (mmt) REVERT: b 75 GLU cc_start: 0.7337 (tm-30) cc_final: 0.7019 (tm-30) REVERT: b 96 MET cc_start: 0.3104 (OUTLIER) cc_final: 0.2283 (ptt) REVERT: b 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6811 (ppt170) REVERT: c 109 SER cc_start: 0.4653 (OUTLIER) cc_final: 0.4440 (t) REVERT: c 182 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8476 (mttm) REVERT: c 205 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7872 (mp) REVERT: d 83 LEU cc_start: 0.5943 (OUTLIER) cc_final: 0.5230 (tt) REVERT: d 86 VAL cc_start: 0.4012 (OUTLIER) cc_final: 0.3619 (t) REVERT: d 109 SER cc_start: 0.4918 (OUTLIER) cc_final: 0.4554 (t) REVERT: d 197 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7387 (m-30) REVERT: e 55 MET cc_start: 0.9043 (mtp) cc_final: 0.8442 (mtp) REVERT: e 71 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7701 (mt-10) REVERT: e 75 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7232 (tm-30) REVERT: e 86 VAL cc_start: 0.4376 (OUTLIER) cc_final: 0.3667 (t) REVERT: e 109 SER cc_start: 0.4595 (OUTLIER) cc_final: 0.4302 (t) REVERT: e 118 MET cc_start: 0.4401 (OUTLIER) cc_final: 0.4075 (ttp) REVERT: f 83 LEU cc_start: 0.5995 (OUTLIER) cc_final: 0.5748 (tm) REVERT: f 86 VAL cc_start: 0.4116 (OUTLIER) cc_final: 0.3651 (t) REVERT: f 109 SER cc_start: 0.5044 (OUTLIER) cc_final: 0.4561 (t) REVERT: f 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8551 (mtm) REVERT: g 10 MET cc_start: 0.6475 (mmt) cc_final: 0.6169 (mmt) REVERT: g 75 GLU cc_start: 0.7342 (tm-30) cc_final: 0.7012 (tm-30) REVERT: g 96 MET cc_start: 0.3095 (OUTLIER) cc_final: 0.2276 (ptt) REVERT: g 162 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6812 (ppt170) REVERT: h 109 SER cc_start: 0.4530 (OUTLIER) cc_final: 0.4320 (t) REVERT: h 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8472 (mttm) REVERT: h 205 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7874 (mp) REVERT: i 83 LEU cc_start: 0.5926 (OUTLIER) cc_final: 0.5228 (tt) REVERT: i 86 VAL cc_start: 0.4013 (OUTLIER) cc_final: 0.3619 (t) REVERT: i 109 SER cc_start: 0.4937 (OUTLIER) cc_final: 0.4573 (t) REVERT: i 197 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7391 (m-30) REVERT: j 55 MET cc_start: 0.9049 (mtp) cc_final: 0.8443 (mtp) REVERT: j 71 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7701 (mt-10) REVERT: j 75 GLU cc_start: 0.7487 (tm-30) cc_final: 0.7227 (tm-30) REVERT: j 86 VAL cc_start: 0.4377 (OUTLIER) cc_final: 0.3675 (t) REVERT: j 109 SER cc_start: 0.4593 (OUTLIER) cc_final: 0.4294 (t) REVERT: j 118 MET cc_start: 0.4395 (OUTLIER) cc_final: 0.4080 (ttp) REVERT: k 83 LEU cc_start: 0.5989 (OUTLIER) cc_final: 0.5750 (tm) REVERT: k 86 VAL cc_start: 0.4119 (OUTLIER) cc_final: 0.3652 (t) REVERT: k 109 SER cc_start: 0.5063 (OUTLIER) cc_final: 0.4554 (t) REVERT: k 214 MET cc_start: 0.8880 (mtm) cc_final: 0.8554 (mtm) REVERT: l 10 MET cc_start: 0.6469 (mmt) cc_final: 0.6174 (mmt) REVERT: l 75 GLU cc_start: 0.7334 (tm-30) cc_final: 0.7012 (tm-30) REVERT: l 96 MET cc_start: 0.3088 (OUTLIER) cc_final: 0.2282 (ptt) REVERT: l 162 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.6810 (ppt170) REVERT: m 109 SER cc_start: 0.4521 (OUTLIER) cc_final: 0.4314 (t) REVERT: m 182 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8473 (mttm) REVERT: m 205 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7871 (mp) REVERT: n 83 LEU cc_start: 0.5936 (OUTLIER) cc_final: 0.5228 (tt) REVERT: n 86 VAL cc_start: 0.4006 (OUTLIER) cc_final: 0.3617 (t) REVERT: n 109 SER cc_start: 0.4914 (OUTLIER) cc_final: 0.4547 (t) REVERT: n 197 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7406 (m-30) REVERT: o 55 MET cc_start: 0.9037 (mtp) cc_final: 0.8439 (mtp) REVERT: o 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7699 (mt-10) REVERT: o 75 GLU cc_start: 0.7481 (tm-30) cc_final: 0.7223 (tm-30) REVERT: o 86 VAL cc_start: 0.4367 (OUTLIER) cc_final: 0.3662 (t) REVERT: o 109 SER cc_start: 0.4605 (OUTLIER) cc_final: 0.4310 (t) REVERT: o 118 MET cc_start: 0.4397 (OUTLIER) cc_final: 0.4084 (ttp) REVERT: p 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5745 (tm) REVERT: p 86 VAL cc_start: 0.4118 (OUTLIER) cc_final: 0.3650 (t) REVERT: p 109 SER cc_start: 0.5089 (OUTLIER) cc_final: 0.4602 (t) REVERT: p 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8545 (mtm) REVERT: q 10 MET cc_start: 0.6482 (mmt) cc_final: 0.6174 (mmt) REVERT: q 75 GLU cc_start: 0.7340 (tm-30) cc_final: 0.7017 (tm-30) REVERT: q 96 MET cc_start: 0.3102 (OUTLIER) cc_final: 0.2290 (ptt) REVERT: q 162 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.6813 (ppt170) REVERT: r 86 VAL cc_start: 0.4568 (OUTLIER) cc_final: 0.4068 (t) REVERT: r 109 SER cc_start: 0.4663 (OUTLIER) cc_final: 0.4454 (t) REVERT: r 182 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8470 (mttm) REVERT: r 205 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7869 (mp) REVERT: s 83 LEU cc_start: 0.5941 (OUTLIER) cc_final: 0.5236 (tt) REVERT: s 86 VAL cc_start: 0.4008 (OUTLIER) cc_final: 0.3618 (t) REVERT: s 109 SER cc_start: 0.4927 (OUTLIER) cc_final: 0.4564 (t) REVERT: s 197 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7404 (m-30) REVERT: t 55 MET cc_start: 0.8950 (mtp) cc_final: 0.8346 (mtp) REVERT: t 71 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7691 (mt-10) REVERT: t 75 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7210 (tm-30) REVERT: t 86 VAL cc_start: 0.4367 (OUTLIER) cc_final: 0.3671 (t) REVERT: t 109 SER cc_start: 0.4602 (OUTLIER) cc_final: 0.4309 (t) REVERT: t 118 MET cc_start: 0.4373 (OUTLIER) cc_final: 0.4063 (ttp) REVERT: u 83 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5740 (tm) REVERT: u 86 VAL cc_start: 0.4123 (OUTLIER) cc_final: 0.3657 (t) REVERT: u 109 SER cc_start: 0.5041 (OUTLIER) cc_final: 0.4548 (t) REVERT: u 214 MET cc_start: 0.8875 (mtm) cc_final: 0.8547 (mtm) REVERT: v 10 MET cc_start: 0.6520 (mmt) cc_final: 0.6188 (mmt) REVERT: v 75 GLU cc_start: 0.7337 (tm-30) cc_final: 0.7020 (tm-30) REVERT: v 96 MET cc_start: 0.3104 (OUTLIER) cc_final: 0.2284 (ptt) REVERT: v 162 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.6810 (ppt170) REVERT: w 109 SER cc_start: 0.4654 (OUTLIER) cc_final: 0.4440 (t) REVERT: w 182 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8476 (mttm) REVERT: w 205 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7872 (mp) REVERT: x 83 LEU cc_start: 0.5943 (OUTLIER) cc_final: 0.5229 (tt) REVERT: x 86 VAL cc_start: 0.4012 (OUTLIER) cc_final: 0.3620 (t) REVERT: x 109 SER cc_start: 0.4917 (OUTLIER) cc_final: 0.4554 (t) REVERT: x 197 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7403 (m-30) outliers start: 417 outliers final: 171 residues processed: 1808 average time/residue: 2.1556 time to fit residues: 5103.3125 Evaluate side-chains 1836 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1482 time to evaluate : 8.941 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 109 SER Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 182 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 109 SER Chi-restraints excluded: chain E residue 148 THR 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 109 SER Chi-restraints excluded: chain H residue 2 ILE Chi-restraints excluded: chain H residue 18 ARG Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain H residue 96 MET Chi-restraints excluded: chain H residue 118 MET Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 109 SER Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 182 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain I residue 205 LEU Chi-restraints excluded: chain J residue 2 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 109 SER Chi-restraints excluded: chain J residue 148 THR 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 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 109 SER Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 96 MET Chi-restraints excluded: chain M residue 118 MET Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 109 SER Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 182 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain N residue 205 LEU Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 109 SER Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 2 ILE Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 109 SER Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 96 MET Chi-restraints excluded: chain R residue 118 MET Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 109 SER Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 109 SER Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 109 SER Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 96 MET Chi-restraints excluded: chain W residue 118 MET Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 109 SER Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 182 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain X residue 205 LEU Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR 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 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 96 MET Chi-restraints excluded: chain 1 residue 118 MET Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 86 VAL Chi-restraints excluded: chain 2 residue 109 SER Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 182 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 2 residue 205 LEU Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR Chi-restraints excluded: chain 3 residue 197 ASP 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 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 109 SER Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 96 MET Chi-restraints excluded: chain 6 residue 118 MET Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 109 SER Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 182 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 7 residue 205 LEU Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 109 SER Chi-restraints excluded: chain 8 residue 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 2 ILE Chi-restraints excluded: chain a residue 83 LEU Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 109 SER Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 96 MET Chi-restraints excluded: chain b residue 118 MET Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 109 SER Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 182 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain c residue 205 LEU Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 2 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 96 MET Chi-restraints excluded: chain g residue 118 MET Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 182 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 205 LEU Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR 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 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 2 ILE Chi-restraints excluded: chain l residue 18 ARG Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain l residue 96 MET Chi-restraints excluded: chain l residue 118 MET Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 109 SER Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 182 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain m residue 205 LEU Chi-restraints excluded: chain n residue 2 ILE 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 n residue 148 THR Chi-restraints excluded: chain n residue 197 ASP 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 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 109 SER Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 118 MET Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 109 SER Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 182 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain r residue 205 LEU Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 2 ILE Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 109 SER Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 96 MET Chi-restraints excluded: chain v residue 118 MET Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 182 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain w residue 205 LEU Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 5.9990 chunk 724 optimal weight: 7.9990 chunk 18 optimal weight: 6.9990 chunk 950 optimal weight: 3.9990 chunk 526 optimal weight: 5.9990 chunk 1088 optimal weight: 0.0070 chunk 881 optimal weight: 3.9990 chunk 1 optimal weight: 3.9990 chunk 651 optimal weight: 3.9990 chunk 1145 optimal weight: 2.9990 chunk 321 optimal weight: 3.9990 overall best weight: 3.0006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 21 ASN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 ASN ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 21 ASN ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 21 ASN ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 21 ASN ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 21 ASN ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 moved from start: 0.3512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.039 1.017 110280 Z= 2.541 Angle : 3.748 73.387 151440 Z= 1.283 Chirality : 0.304 4.804 16920 Planarity : 0.011 0.321 18840 Dihedral : 31.481 179.701 19200 Min Nonbonded Distance : 1.416 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 4.33 % Allowed : 11.99 % Favored : 83.68 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: 1.18 (0.07), residues: 13140 helix: 1.19 (0.05), residues: 9060 sheet: 0.09 (0.21), residues: 540 loop : 0.06 (0.10), residues: 3540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.003 TRP A 117 HIS 0.003 0.001 HIS D 62 PHE 0.019 0.004 PHE W 40 TYR 0.009 0.002 TYR c 169 ARG 0.045 0.001 ARG 6 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 2012 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 488 poor density : 1524 time to evaluate : 8.978 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.9062 (mtp) cc_final: 0.8416 (mtp) REVERT: A 71 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7706 (mt-10) REVERT: A 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7208 (tm-30) REVERT: A 86 VAL cc_start: 0.4404 (OUTLIER) cc_final: 0.3698 (t) REVERT: A 109 SER cc_start: 0.4743 (OUTLIER) cc_final: 0.4275 (t) REVERT: A 118 MET cc_start: 0.4175 (OUTLIER) cc_final: 0.3924 (ttp) REVERT: B 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5788 (tm) REVERT: B 86 VAL cc_start: 0.4089 (OUTLIER) cc_final: 0.3789 (t) REVERT: B 214 MET cc_start: 0.8825 (mtm) cc_final: 0.8597 (mtm) REVERT: C 10 MET cc_start: 0.6563 (mmt) cc_final: 0.6227 (mmt) REVERT: C 75 GLU cc_start: 0.7361 (tm-30) cc_final: 0.7035 (tm-30) REVERT: C 96 MET cc_start: 0.3053 (OUTLIER) cc_final: 0.2231 (ptt) REVERT: C 170 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8464 (ttpt) REVERT: D 86 VAL cc_start: 0.4528 (OUTLIER) cc_final: 0.3956 (t) REVERT: D 109 SER cc_start: 0.4705 (OUTLIER) cc_final: 0.4253 (t) REVERT: D 117 TRP cc_start: 0.4880 (m-10) cc_final: 0.4423 (m-90) REVERT: D 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8494 (mttm) REVERT: D 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7904 (mp) REVERT: E 83 LEU cc_start: 0.5887 (OUTLIER) cc_final: 0.5549 (tm) REVERT: E 86 VAL cc_start: 0.3992 (OUTLIER) cc_final: 0.3609 (t) REVERT: E 109 SER cc_start: 0.4829 (OUTLIER) cc_final: 0.4435 (t) REVERT: E 197 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7558 (m-30) REVERT: F 55 MET cc_start: 0.9088 (mtp) cc_final: 0.8411 (mtp) REVERT: F 71 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7714 (mt-10) REVERT: F 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7198 (tm-30) REVERT: F 86 VAL cc_start: 0.4400 (OUTLIER) cc_final: 0.3695 (t) REVERT: F 109 SER cc_start: 0.4739 (OUTLIER) cc_final: 0.4270 (t) REVERT: F 118 MET cc_start: 0.4199 (OUTLIER) cc_final: 0.3948 (ttp) REVERT: G 83 LEU cc_start: 0.6035 (OUTLIER) cc_final: 0.5794 (tm) REVERT: G 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3790 (t) REVERT: G 214 MET cc_start: 0.8820 (mtm) cc_final: 0.8592 (mtm) REVERT: H 10 MET cc_start: 0.6564 (mmt) cc_final: 0.6229 (mmt) REVERT: H 75 GLU cc_start: 0.7361 (tm-30) cc_final: 0.7023 (tm-30) REVERT: H 96 MET cc_start: 0.3048 (OUTLIER) cc_final: 0.2223 (ptt) REVERT: H 170 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8465 (ttpt) REVERT: I 86 VAL cc_start: 0.4521 (OUTLIER) cc_final: 0.3946 (t) REVERT: I 109 SER cc_start: 0.4703 (OUTLIER) cc_final: 0.4255 (t) REVERT: I 117 TRP cc_start: 0.4862 (m-10) cc_final: 0.4412 (m-90) REVERT: I 182 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8490 (mttm) REVERT: I 205 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7902 (mp) REVERT: J 83 LEU cc_start: 0.5878 (OUTLIER) cc_final: 0.5536 (tm) REVERT: J 86 VAL cc_start: 0.3993 (OUTLIER) cc_final: 0.3607 (t) REVERT: J 109 SER cc_start: 0.4807 (OUTLIER) cc_final: 0.4409 (t) REVERT: J 197 ASP cc_start: 0.8025 (OUTLIER) cc_final: 0.7583 (m-30) REVERT: K 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8441 (mtp) REVERT: K 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7708 (mt-10) REVERT: K 75 GLU cc_start: 0.7483 (tm-30) cc_final: 0.7207 (tm-30) REVERT: K 86 VAL cc_start: 0.4401 (OUTLIER) cc_final: 0.3689 (t) REVERT: K 109 SER cc_start: 0.4737 (OUTLIER) cc_final: 0.4264 (t) REVERT: K 118 MET cc_start: 0.4184 (OUTLIER) cc_final: 0.3943 (ttp) REVERT: L 83 LEU cc_start: 0.6026 (OUTLIER) cc_final: 0.5785 (tm) REVERT: L 86 VAL cc_start: 0.4090 (OUTLIER) cc_final: 0.3793 (t) REVERT: L 214 MET cc_start: 0.8826 (mtm) cc_final: 0.8609 (mtm) REVERT: M 10 MET cc_start: 0.6564 (mmt) cc_final: 0.6231 (mmt) REVERT: M 75 GLU cc_start: 0.7367 (tm-30) cc_final: 0.7027 (tm-30) REVERT: M 96 MET cc_start: 0.3058 (OUTLIER) cc_final: 0.2220 (ptt) REVERT: M 170 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8459 (ttpt) REVERT: N 16 SER cc_start: 0.8979 (OUTLIER) cc_final: 0.8668 (t) REVERT: N 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3945 (t) REVERT: N 109 SER cc_start: 0.4716 (OUTLIER) cc_final: 0.4252 (t) REVERT: N 117 TRP cc_start: 0.4874 (m-10) cc_final: 0.4421 (m-90) REVERT: N 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8491 (mttm) REVERT: N 205 LEU cc_start: 0.8155 (OUTLIER) cc_final: 0.7904 (mp) REVERT: O 83 LEU cc_start: 0.5889 (OUTLIER) cc_final: 0.5548 (tm) REVERT: O 86 VAL cc_start: 0.3995 (OUTLIER) cc_final: 0.3610 (t) REVERT: O 109 SER cc_start: 0.4824 (OUTLIER) cc_final: 0.4422 (t) REVERT: O 197 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7574 (m-30) REVERT: P 55 MET cc_start: 0.9021 (mtp) cc_final: 0.8339 (mtp) REVERT: P 71 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7697 (mt-10) REVERT: P 75 GLU cc_start: 0.7472 (tm-30) cc_final: 0.7198 (tm-30) REVERT: P 86 VAL cc_start: 0.4399 (OUTLIER) cc_final: 0.3693 (t) REVERT: P 109 SER cc_start: 0.4760 (OUTLIER) cc_final: 0.4284 (t) REVERT: P 118 MET cc_start: 0.4177 (OUTLIER) cc_final: 0.3932 (ttp) REVERT: Q 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5786 (tm) REVERT: Q 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3790 (t) REVERT: Q 214 MET cc_start: 0.8820 (mtm) cc_final: 0.8598 (mtm) REVERT: R 10 MET cc_start: 0.6562 (mmt) cc_final: 0.6219 (mmt) REVERT: R 75 GLU cc_start: 0.7359 (tm-30) cc_final: 0.7020 (tm-30) REVERT: R 96 MET cc_start: 0.3047 (OUTLIER) cc_final: 0.2220 (ptt) REVERT: R 170 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8464 (ttpt) REVERT: S 16 SER cc_start: 0.9019 (OUTLIER) cc_final: 0.8722 (t) REVERT: S 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3947 (t) REVERT: S 109 SER cc_start: 0.4713 (OUTLIER) cc_final: 0.4254 (t) REVERT: S 117 TRP cc_start: 0.4874 (m-10) cc_final: 0.4422 (m-90) REVERT: S 182 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8496 (mttm) REVERT: S 205 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7907 (mp) REVERT: T 83 LEU cc_start: 0.5894 (OUTLIER) cc_final: 0.5547 (tm) REVERT: T 86 VAL cc_start: 0.3995 (OUTLIER) cc_final: 0.3609 (t) REVERT: T 109 SER cc_start: 0.4807 (OUTLIER) cc_final: 0.4411 (t) REVERT: T 197 ASP cc_start: 0.8020 (OUTLIER) cc_final: 0.7577 (m-30) REVERT: U 55 MET cc_start: 0.9060 (mtp) cc_final: 0.8417 (mtp) REVERT: U 71 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7705 (mt-10) REVERT: U 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7208 (tm-30) REVERT: U 86 VAL cc_start: 0.4404 (OUTLIER) cc_final: 0.3699 (t) REVERT: U 109 SER cc_start: 0.4742 (OUTLIER) cc_final: 0.4274 (t) REVERT: U 118 MET cc_start: 0.4174 (OUTLIER) cc_final: 0.3925 (ttp) REVERT: V 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5787 (tm) REVERT: V 86 VAL cc_start: 0.4089 (OUTLIER) cc_final: 0.3789 (t) REVERT: V 214 MET cc_start: 0.8821 (mtm) cc_final: 0.8598 (mtm) REVERT: W 10 MET cc_start: 0.6563 (mmt) cc_final: 0.6230 (mmt) REVERT: W 75 GLU cc_start: 0.7360 (tm-30) cc_final: 0.7021 (tm-30) REVERT: W 96 MET cc_start: 0.3053 (OUTLIER) cc_final: 0.2217 (ptt) REVERT: W 170 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8463 (ttpt) REVERT: X 86 VAL cc_start: 0.4528 (OUTLIER) cc_final: 0.3955 (t) REVERT: X 109 SER cc_start: 0.4703 (OUTLIER) cc_final: 0.4250 (t) REVERT: X 117 TRP cc_start: 0.4879 (m-10) cc_final: 0.4427 (m-90) REVERT: X 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8493 (mttm) REVERT: X 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7906 (mp) REVERT: Y 83 LEU cc_start: 0.5887 (OUTLIER) cc_final: 0.5546 (tm) REVERT: Y 86 VAL cc_start: 0.3991 (OUTLIER) cc_final: 0.3607 (t) REVERT: Y 109 SER cc_start: 0.4828 (OUTLIER) cc_final: 0.4432 (t) REVERT: Y 197 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7557 (m-30) REVERT: Z 55 MET cc_start: 0.9090 (mtp) cc_final: 0.8501 (mtp) REVERT: Z 71 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7713 (mt-10) REVERT: Z 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7196 (tm-30) REVERT: Z 86 VAL cc_start: 0.4400 (OUTLIER) cc_final: 0.3694 (t) REVERT: Z 109 SER cc_start: 0.4739 (OUTLIER) cc_final: 0.4271 (t) REVERT: Z 118 MET cc_start: 0.4199 (OUTLIER) cc_final: 0.3943 (ttp) REVERT: 0 83 LEU cc_start: 0.6035 (OUTLIER) cc_final: 0.5790 (tm) REVERT: 0 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3791 (t) REVERT: 0 214 MET cc_start: 0.8823 (mtm) cc_final: 0.8610 (mtm) REVERT: 1 10 MET cc_start: 0.6563 (mmt) cc_final: 0.6218 (mmt) REVERT: 1 75 GLU cc_start: 0.7360 (tm-30) cc_final: 0.7021 (tm-30) REVERT: 1 96 MET cc_start: 0.3048 (OUTLIER) cc_final: 0.2219 (ptt) REVERT: 1 170 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8464 (ttpt) REVERT: 2 86 VAL cc_start: 0.4521 (OUTLIER) cc_final: 0.3945 (t) REVERT: 2 109 SER cc_start: 0.4702 (OUTLIER) cc_final: 0.4252 (t) REVERT: 2 117 TRP cc_start: 0.4866 (m-10) cc_final: 0.4421 (m-90) REVERT: 2 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8491 (mttm) REVERT: 2 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7902 (mp) REVERT: 3 83 LEU cc_start: 0.5878 (OUTLIER) cc_final: 0.5534 (tm) REVERT: 3 86 VAL cc_start: 0.3993 (OUTLIER) cc_final: 0.3607 (t) REVERT: 3 109 SER cc_start: 0.4808 (OUTLIER) cc_final: 0.4412 (t) REVERT: 3 197 ASP cc_start: 0.8004 (OUTLIER) cc_final: 0.7561 (m-30) REVERT: 4 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8449 (mtp) REVERT: 4 71 GLU cc_start: 0.7962 (mt-10) cc_final: 0.7709 (mt-10) REVERT: 4 75 GLU cc_start: 0.7483 (tm-30) cc_final: 0.7206 (tm-30) REVERT: 4 86 VAL cc_start: 0.4400 (OUTLIER) cc_final: 0.3688 (t) REVERT: 4 109 SER cc_start: 0.4738 (OUTLIER) cc_final: 0.4265 (t) REVERT: 4 118 MET cc_start: 0.4187 (OUTLIER) cc_final: 0.3950 (ttp) REVERT: 5 83 LEU cc_start: 0.6026 (OUTLIER) cc_final: 0.5785 (tm) REVERT: 5 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3794 (t) REVERT: 5 214 MET cc_start: 0.8825 (mtm) cc_final: 0.8600 (mtm) REVERT: 6 10 MET cc_start: 0.6565 (mmt) cc_final: 0.6229 (mmt) REVERT: 6 75 GLU cc_start: 0.7369 (tm-30) cc_final: 0.7039 (tm-30) REVERT: 6 96 MET cc_start: 0.3058 (OUTLIER) cc_final: 0.2223 (ptt) REVERT: 6 170 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8458 (ttpt) REVERT: 7 16 SER cc_start: 0.8979 (OUTLIER) cc_final: 0.8674 (t) REVERT: 7 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3946 (t) REVERT: 7 109 SER cc_start: 0.4716 (OUTLIER) cc_final: 0.4253 (t) REVERT: 7 117 TRP cc_start: 0.4874 (m-10) cc_final: 0.4420 (m-90) REVERT: 7 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8490 (mttm) REVERT: 7 205 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7903 (mp) REVERT: 8 83 LEU cc_start: 0.5889 (OUTLIER) cc_final: 0.5549 (tm) REVERT: 8 86 VAL cc_start: 0.3994 (OUTLIER) cc_final: 0.3609 (t) REVERT: 8 109 SER cc_start: 0.4824 (OUTLIER) cc_final: 0.4427 (t) REVERT: 8 197 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: 9 55 MET cc_start: 0.9021 (mtp) cc_final: 0.8339 (mtp) REVERT: 9 71 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7696 (mt-10) REVERT: 9 75 GLU cc_start: 0.7473 (tm-30) cc_final: 0.7198 (tm-30) REVERT: 9 86 VAL cc_start: 0.4399 (OUTLIER) cc_final: 0.3691 (t) REVERT: 9 109 SER cc_start: 0.4760 (OUTLIER) cc_final: 0.4284 (t) REVERT: 9 118 MET cc_start: 0.4177 (OUTLIER) cc_final: 0.3931 (ttp) REVERT: a 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5786 (tm) REVERT: a 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3791 (t) REVERT: a 214 MET cc_start: 0.8833 (mtm) cc_final: 0.8614 (mtm) REVERT: b 10 MET cc_start: 0.6562 (mmt) cc_final: 0.6219 (mmt) REVERT: b 75 GLU cc_start: 0.7360 (tm-30) cc_final: 0.7015 (tm-30) REVERT: b 96 MET cc_start: 0.3048 (OUTLIER) cc_final: 0.2219 (ptt) REVERT: b 170 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8464 (ttpt) REVERT: c 16 SER cc_start: 0.9019 (OUTLIER) cc_final: 0.8722 (t) REVERT: c 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3946 (t) REVERT: c 109 SER cc_start: 0.4713 (OUTLIER) cc_final: 0.4254 (t) REVERT: c 117 TRP cc_start: 0.4872 (m-10) cc_final: 0.4420 (m-90) REVERT: c 182 LYS cc_start: 0.8716 (OUTLIER) cc_final: 0.8494 (mttm) REVERT: c 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7909 (mp) REVERT: d 83 LEU cc_start: 0.5894 (OUTLIER) cc_final: 0.5546 (tm) REVERT: d 86 VAL cc_start: 0.3995 (OUTLIER) cc_final: 0.3609 (t) REVERT: d 109 SER cc_start: 0.4807 (OUTLIER) cc_final: 0.4412 (t) REVERT: d 197 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7559 (m-30) REVERT: e 55 MET cc_start: 0.9062 (mtp) cc_final: 0.8419 (mtp) REVERT: e 71 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7706 (mt-10) REVERT: e 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7208 (tm-30) REVERT: e 86 VAL cc_start: 0.4404 (OUTLIER) cc_final: 0.3699 (t) REVERT: e 109 SER cc_start: 0.4742 (OUTLIER) cc_final: 0.4275 (t) REVERT: e 118 MET cc_start: 0.4175 (OUTLIER) cc_final: 0.3924 (ttp) REVERT: f 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5788 (tm) REVERT: f 86 VAL cc_start: 0.4089 (OUTLIER) cc_final: 0.3789 (t) REVERT: f 214 MET cc_start: 0.8823 (mtm) cc_final: 0.8592 (mtm) REVERT: g 10 MET cc_start: 0.6563 (mmt) cc_final: 0.6227 (mmt) REVERT: g 75 GLU cc_start: 0.7361 (tm-30) cc_final: 0.7035 (tm-30) REVERT: g 96 MET cc_start: 0.3053 (OUTLIER) cc_final: 0.2230 (ptt) REVERT: g 170 LYS cc_start: 0.8721 (OUTLIER) cc_final: 0.8466 (ttpt) REVERT: h 86 VAL cc_start: 0.4528 (OUTLIER) cc_final: 0.3954 (t) REVERT: h 109 SER cc_start: 0.4704 (OUTLIER) cc_final: 0.4253 (t) REVERT: h 117 TRP cc_start: 0.4879 (m-10) cc_final: 0.4422 (m-90) REVERT: h 182 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8494 (mttm) REVERT: h 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7903 (mp) REVERT: i 83 LEU cc_start: 0.5887 (OUTLIER) cc_final: 0.5546 (tm) REVERT: i 86 VAL cc_start: 0.3991 (OUTLIER) cc_final: 0.3606 (t) REVERT: i 109 SER cc_start: 0.4829 (OUTLIER) cc_final: 0.4428 (t) REVERT: i 197 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7559 (m-30) REVERT: j 55 MET cc_start: 0.9088 (mtp) cc_final: 0.8442 (mtp) REVERT: j 71 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7713 (mt-10) REVERT: j 75 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7195 (tm-30) REVERT: j 86 VAL cc_start: 0.4401 (OUTLIER) cc_final: 0.3695 (t) REVERT: j 109 SER cc_start: 0.4740 (OUTLIER) cc_final: 0.4272 (t) REVERT: j 118 MET cc_start: 0.4199 (OUTLIER) cc_final: 0.3941 (ttp) REVERT: k 83 LEU cc_start: 0.6036 (OUTLIER) cc_final: 0.5791 (tm) REVERT: k 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3790 (t) REVERT: k 214 MET cc_start: 0.8832 (mtm) cc_final: 0.8601 (mtm) REVERT: l 10 MET cc_start: 0.6563 (mmt) cc_final: 0.6218 (mmt) REVERT: l 75 GLU cc_start: 0.7360 (tm-30) cc_final: 0.7029 (tm-30) REVERT: l 96 MET cc_start: 0.3049 (OUTLIER) cc_final: 0.2219 (ptt) REVERT: l 170 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8465 (ttpt) REVERT: m 86 VAL cc_start: 0.4521 (OUTLIER) cc_final: 0.3945 (t) REVERT: m 109 SER cc_start: 0.4702 (OUTLIER) cc_final: 0.4252 (t) REVERT: m 117 TRP cc_start: 0.4866 (m-10) cc_final: 0.4419 (m-90) REVERT: m 182 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8492 (mttm) REVERT: m 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7902 (mp) REVERT: n 83 LEU cc_start: 0.5878 (OUTLIER) cc_final: 0.5535 (tm) REVERT: n 86 VAL cc_start: 0.3993 (OUTLIER) cc_final: 0.3608 (t) REVERT: n 109 SER cc_start: 0.4807 (OUTLIER) cc_final: 0.4410 (t) REVERT: n 197 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: o 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8450 (mtp) REVERT: o 71 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7707 (mt-10) REVERT: o 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7208 (tm-30) REVERT: o 86 VAL cc_start: 0.4400 (OUTLIER) cc_final: 0.3689 (t) REVERT: o 109 SER cc_start: 0.4737 (OUTLIER) cc_final: 0.4265 (t) REVERT: o 118 MET cc_start: 0.4189 (OUTLIER) cc_final: 0.3951 (ttp) REVERT: p 83 LEU cc_start: 0.6026 (OUTLIER) cc_final: 0.5784 (tm) REVERT: p 86 VAL cc_start: 0.4090 (OUTLIER) cc_final: 0.3792 (t) REVERT: p 214 MET cc_start: 0.8821 (mtm) cc_final: 0.8595 (mtm) REVERT: q 10 MET cc_start: 0.6565 (mmt) cc_final: 0.6228 (mmt) REVERT: q 75 GLU cc_start: 0.7368 (tm-30) cc_final: 0.7028 (tm-30) REVERT: q 96 MET cc_start: 0.3058 (OUTLIER) cc_final: 0.2222 (ptt) REVERT: q 170 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8458 (ttpt) REVERT: r 16 SER cc_start: 0.8997 (OUTLIER) cc_final: 0.8698 (t) REVERT: r 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3946 (t) REVERT: r 109 SER cc_start: 0.4716 (OUTLIER) cc_final: 0.4252 (t) REVERT: r 117 TRP cc_start: 0.4874 (m-10) cc_final: 0.4420 (m-90) REVERT: r 182 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8488 (mttm) REVERT: r 205 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7905 (mp) REVERT: s 83 LEU cc_start: 0.5888 (OUTLIER) cc_final: 0.5549 (tm) REVERT: s 86 VAL cc_start: 0.3995 (OUTLIER) cc_final: 0.3608 (t) REVERT: s 109 SER cc_start: 0.4824 (OUTLIER) cc_final: 0.4427 (t) REVERT: s 197 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: t 55 MET cc_start: 0.9021 (mtp) cc_final: 0.8336 (mtp) REVERT: t 71 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7698 (mt-10) REVERT: t 75 GLU cc_start: 0.7473 (tm-30) cc_final: 0.7198 (tm-30) REVERT: t 86 VAL cc_start: 0.4399 (OUTLIER) cc_final: 0.3693 (t) REVERT: t 109 SER cc_start: 0.4761 (OUTLIER) cc_final: 0.4284 (t) REVERT: t 118 MET cc_start: 0.4178 (OUTLIER) cc_final: 0.3933 (ttp) REVERT: u 83 LEU cc_start: 0.6041 (OUTLIER) cc_final: 0.5786 (tm) REVERT: u 86 VAL cc_start: 0.4091 (OUTLIER) cc_final: 0.3791 (t) REVERT: u 214 MET cc_start: 0.8822 (mtm) cc_final: 0.8598 (mtm) REVERT: v 10 MET cc_start: 0.6608 (mmt) cc_final: 0.6251 (mmt) REVERT: v 75 GLU cc_start: 0.7359 (tm-30) cc_final: 0.7021 (tm-30) REVERT: v 96 MET cc_start: 0.3049 (OUTLIER) cc_final: 0.2224 (ptt) REVERT: v 170 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8464 (ttpt) REVERT: w 16 SER cc_start: 0.9020 (OUTLIER) cc_final: 0.8717 (t) REVERT: w 86 VAL cc_start: 0.4520 (OUTLIER) cc_final: 0.3947 (t) REVERT: w 109 SER cc_start: 0.4713 (OUTLIER) cc_final: 0.4253 (t) REVERT: w 117 TRP cc_start: 0.4872 (m-10) cc_final: 0.4419 (m-90) REVERT: w 182 LYS cc_start: 0.8716 (OUTLIER) cc_final: 0.8494 (mttm) REVERT: w 205 LEU cc_start: 0.8158 (OUTLIER) cc_final: 0.7909 (mp) REVERT: x 83 LEU cc_start: 0.5894 (OUTLIER) cc_final: 0.5548 (tm) REVERT: x 86 VAL cc_start: 0.3995 (OUTLIER) cc_final: 0.3609 (t) REVERT: x 109 SER cc_start: 0.4807 (OUTLIER) cc_final: 0.4413 (t) REVERT: x 197 ASP cc_start: 0.8020 (OUTLIER) cc_final: 0.7577 (m-30) outliers start: 488 outliers final: 230 residues processed: 1777 average time/residue: 2.0629 time to fit residues: 4811.2151 Evaluate side-chains 1921 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1505 time to evaluate : 8.880 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 18 ARG Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 109 SER Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 25 LYS Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 162 ARG Chi-restraints excluded: chain C residue 166 ASP Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain D residue 25 LYS Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 182 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 109 SER Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 16 SER 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 18 ARG Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 109 SER Chi-restraints excluded: chain H residue 2 ILE Chi-restraints excluded: chain H residue 18 ARG 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 H residue 96 MET Chi-restraints excluded: chain H residue 118 MET Chi-restraints excluded: chain H residue 162 ARG Chi-restraints excluded: chain H residue 170 LYS Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 109 SER Chi-restraints excluded: chain I residue 118 MET Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 182 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain I residue 205 LEU Chi-restraints excluded: chain J residue 2 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 109 SER Chi-restraints excluded: chain J residue 148 THR Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 25 LYS Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 18 ARG Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 109 SER Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 96 MET Chi-restraints excluded: chain M residue 118 MET Chi-restraints excluded: chain M residue 162 ARG Chi-restraints excluded: chain M residue 166 ASP Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 16 SER Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 109 SER Chi-restraints excluded: chain N residue 118 MET Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 182 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain N residue 205 LEU Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 109 SER Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 2 ILE 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 109 SER Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 96 MET Chi-restraints excluded: chain R residue 118 MET Chi-restraints excluded: chain R residue 162 ARG Chi-restraints excluded: chain R residue 166 ASP Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 16 SER Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 109 SER Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 109 SER Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 18 ARG Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 109 SER Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 96 MET Chi-restraints excluded: chain W residue 118 MET Chi-restraints excluded: chain W residue 162 ARG Chi-restraints excluded: chain W residue 170 LYS Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 109 SER Chi-restraints excluded: chain X residue 118 MET Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 182 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain X residue 205 LEU Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 16 SER Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 18 ARG Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 96 MET Chi-restraints excluded: chain 1 residue 118 MET Chi-restraints excluded: chain 1 residue 162 ARG Chi-restraints excluded: chain 1 residue 166 ASP Chi-restraints excluded: chain 1 residue 170 LYS Chi-restraints excluded: chain 2 residue 25 LYS Chi-restraints excluded: chain 2 residue 86 VAL Chi-restraints excluded: chain 2 residue 109 SER Chi-restraints excluded: chain 2 residue 118 MET Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 182 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 2 residue 205 LEU Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 25 LYS Chi-restraints excluded: chain 4 residue 51 ASP Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 18 ARG Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 109 SER Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 96 MET Chi-restraints excluded: chain 6 residue 118 MET Chi-restraints excluded: chain 6 residue 162 ARG Chi-restraints excluded: chain 6 residue 166 ASP Chi-restraints excluded: chain 6 residue 170 LYS Chi-restraints excluded: chain 7 residue 16 SER Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 109 SER Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 182 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 7 residue 205 LEU Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 109 SER Chi-restraints excluded: chain 8 residue 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 166 ASP Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 2 ILE 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 109 SER Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 96 MET Chi-restraints excluded: chain b residue 118 MET Chi-restraints excluded: chain b residue 162 ARG Chi-restraints excluded: chain b residue 166 ASP Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 16 SER Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 109 SER Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 182 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain c residue 205 LEU Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 166 ASP Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 2 ILE 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 109 SER Chi-restraints excluded: chain g residue 2 ILE 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 96 MET Chi-restraints excluded: chain g residue 118 MET Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 170 LYS Chi-restraints excluded: chain h residue 25 LYS Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 118 MET Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 182 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 205 LEU Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 16 SER Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 2 ILE 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 96 MET Chi-restraints excluded: chain l residue 118 MET Chi-restraints excluded: chain l residue 162 ARG Chi-restraints excluded: chain l residue 166 ASP Chi-restraints excluded: chain l residue 170 LYS Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 109 SER Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 182 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain m residue 205 LEU Chi-restraints excluded: chain n residue 2 ILE 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 n residue 148 THR Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 25 LYS Chi-restraints excluded: chain o residue 51 ASP Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 166 ASP Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 18 ARG Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 109 SER Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 96 MET Chi-restraints excluded: chain q residue 118 MET Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 166 ASP Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 109 SER Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 182 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain r residue 205 LEU Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 2 ILE 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 109 SER Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 96 MET Chi-restraints excluded: chain v residue 118 MET Chi-restraints excluded: chain v residue 162 ARG Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 16 SER Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 182 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain w residue 205 LEU Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 0.8980 chunk 1149 optimal weight: 0.6980 chunk 252 optimal weight: 9.9990 chunk 749 optimal weight: 0.9980 chunk 314 optimal weight: 3.9990 chunk 1277 optimal weight: 1.9990 chunk 1060 optimal weight: 1.9990 chunk 591 optimal weight: 1.9990 chunk 106 optimal weight: 0.8980 chunk 422 optimal weight: 0.7980 chunk 670 optimal weight: 10.0000 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 21 ASN E 21 ASN ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 21 ASN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 21 ASN Y 21 ASN ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 21 ASN ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 21 ASN i 21 ASN ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 21 ASN ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7839 moved from start: 0.3788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.038 1.051 110280 Z= 2.470 Angle : 3.549 72.125 151440 Z= 1.206 Chirality : 0.308 4.860 16920 Planarity : 0.010 0.337 18840 Dihedral : 31.529 178.587 19200 Min Nonbonded Distance : 1.479 Molprobity Statistics. All-atom Clashscore : 7.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 3.88 % Allowed : 12.74 % Favored : 83.38 % Cbeta Deviations : 0.02 % 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: 1.74 (0.07), residues: 13140 helix: 1.63 (0.05), residues: 9060 sheet: 0.45 (0.23), residues: 540 loop : 0.16 (0.10), residues: 3540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP t 117 HIS 0.002 0.000 HIS k 12 PHE 0.008 0.002 PHE v 40 TYR 0.009 0.001 TYR X 169 ARG 0.044 0.001 ARG C 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 1975 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 1537 time to evaluate : 8.958 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: A 55 MET cc_start: 0.9085 (mtp) cc_final: 0.8526 (mtp) REVERT: A 71 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7694 (mt-10) REVERT: A 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7236 (tm-30) REVERT: A 86 VAL cc_start: 0.4471 (OUTLIER) cc_final: 0.3873 (t) REVERT: A 109 SER cc_start: 0.4618 (OUTLIER) cc_final: 0.4332 (t) REVERT: A 118 MET cc_start: 0.4504 (OUTLIER) cc_final: 0.4224 (ttp) REVERT: B 83 LEU cc_start: 0.6051 (OUTLIER) cc_final: 0.5827 (tm) REVERT: B 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3833 (t) REVERT: B 109 SER cc_start: 0.4962 (OUTLIER) cc_final: 0.4457 (t) REVERT: B 214 MET cc_start: 0.8873 (mtm) cc_final: 0.8525 (mtm) REVERT: C 10 MET cc_start: 0.6515 (mmt) cc_final: 0.6176 (mmt) REVERT: C 57 ASN cc_start: 0.8321 (m-40) cc_final: 0.8114 (m-40) REVERT: C 75 GLU cc_start: 0.7265 (tm-30) cc_final: 0.6944 (tm-30) REVERT: C 170 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8431 (ttpt) REVERT: D 86 VAL cc_start: 0.4553 (OUTLIER) cc_final: 0.3996 (t) REVERT: D 109 SER cc_start: 0.4663 (OUTLIER) cc_final: 0.4307 (t) REVERT: D 117 TRP cc_start: 0.4669 (m-10) cc_final: 0.4210 (m-90) REVERT: E 83 LEU cc_start: 0.5792 (OUTLIER) cc_final: 0.5025 (tt) REVERT: E 86 VAL cc_start: 0.3961 (OUTLIER) cc_final: 0.3582 (t) REVERT: E 109 SER cc_start: 0.4934 (OUTLIER) cc_final: 0.4579 (t) REVERT: E 197 ASP cc_start: 0.7713 (OUTLIER) cc_final: 0.7234 (m-30) REVERT: F 55 MET cc_start: 0.9074 (mtp) cc_final: 0.8471 (mtp) REVERT: F 71 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7703 (mt-10) REVERT: F 75 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7227 (tm-30) REVERT: F 86 VAL cc_start: 0.4451 (OUTLIER) cc_final: 0.3860 (t) REVERT: F 109 SER cc_start: 0.4604 (OUTLIER) cc_final: 0.4320 (t) REVERT: F 118 MET cc_start: 0.4494 (OUTLIER) cc_final: 0.4236 (ttp) REVERT: G 83 LEU cc_start: 0.6062 (OUTLIER) cc_final: 0.5832 (tm) REVERT: G 86 VAL cc_start: 0.4122 (OUTLIER) cc_final: 0.3829 (t) REVERT: G 109 SER cc_start: 0.4963 (OUTLIER) cc_final: 0.4470 (t) REVERT: G 214 MET cc_start: 0.8900 (mtm) cc_final: 0.8554 (mtm) REVERT: H 10 MET cc_start: 0.6521 (mmt) cc_final: 0.6183 (mmt) REVERT: H 57 ASN cc_start: 0.8335 (m-40) cc_final: 0.8134 (m-40) REVERT: H 75 GLU cc_start: 0.7236 (tm-30) cc_final: 0.6911 (tm-30) REVERT: H 170 LYS cc_start: 0.8658 (OUTLIER) cc_final: 0.8426 (ttpt) REVERT: I 86 VAL cc_start: 0.4548 (OUTLIER) cc_final: 0.3991 (t) REVERT: I 109 SER cc_start: 0.4652 (OUTLIER) cc_final: 0.4297 (t) REVERT: I 117 TRP cc_start: 0.4716 (m-10) cc_final: 0.4226 (m-90) REVERT: J 83 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5013 (tt) REVERT: J 86 VAL cc_start: 0.4037 (OUTLIER) cc_final: 0.3650 (t) REVERT: J 109 SER cc_start: 0.4907 (OUTLIER) cc_final: 0.4550 (t) REVERT: J 197 ASP cc_start: 0.7714 (OUTLIER) cc_final: 0.7233 (m-30) REVERT: K 55 MET cc_start: 0.9050 (mtp) cc_final: 0.8450 (mtp) REVERT: K 71 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7697 (mt-10) REVERT: K 75 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7226 (tm-30) REVERT: K 86 VAL cc_start: 0.4457 (OUTLIER) cc_final: 0.3861 (t) REVERT: K 109 SER cc_start: 0.4589 (OUTLIER) cc_final: 0.4305 (t) REVERT: K 118 MET cc_start: 0.4494 (OUTLIER) cc_final: 0.4232 (ttp) REVERT: L 83 LEU cc_start: 0.6058 (OUTLIER) cc_final: 0.5835 (tm) REVERT: L 86 VAL cc_start: 0.4118 (OUTLIER) cc_final: 0.3825 (t) REVERT: L 109 SER cc_start: 0.4945 (OUTLIER) cc_final: 0.4436 (t) REVERT: L 214 MET cc_start: 0.8900 (mtm) cc_final: 0.8559 (mtm) REVERT: M 10 MET cc_start: 0.6513 (mmt) cc_final: 0.6164 (mmt) REVERT: M 57 ASN cc_start: 0.8380 (m-40) cc_final: 0.8175 (m-40) REVERT: M 75 GLU cc_start: 0.7241 (tm-30) cc_final: 0.6916 (tm-30) REVERT: M 170 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8423 (ttpt) REVERT: N 86 VAL cc_start: 0.4550 (OUTLIER) cc_final: 0.3991 (t) REVERT: N 109 SER cc_start: 0.4632 (OUTLIER) cc_final: 0.4283 (t) REVERT: N 117 TRP cc_start: 0.4655 (m-10) cc_final: 0.4199 (m-90) REVERT: O 83 LEU cc_start: 0.5787 (OUTLIER) cc_final: 0.5012 (tt) REVERT: O 86 VAL cc_start: 0.4041 (OUTLIER) cc_final: 0.3656 (t) REVERT: O 109 SER cc_start: 0.4938 (OUTLIER) cc_final: 0.4577 (t) REVERT: O 197 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.7226 (m-30) REVERT: P 55 MET cc_start: 0.9011 (mtp) cc_final: 0.8405 (mtp) REVERT: P 71 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7688 (mt-10) REVERT: P 75 GLU cc_start: 0.7465 (tm-30) cc_final: 0.7218 (tm-30) REVERT: P 86 VAL cc_start: 0.4452 (OUTLIER) cc_final: 0.3859 (t) REVERT: P 109 SER cc_start: 0.4605 (OUTLIER) cc_final: 0.4332 (t) REVERT: P 118 MET cc_start: 0.4470 (OUTLIER) cc_final: 0.4189 (ttp) REVERT: Q 83 LEU cc_start: 0.6064 (OUTLIER) cc_final: 0.5828 (tm) REVERT: Q 86 VAL cc_start: 0.4131 (OUTLIER) cc_final: 0.3843 (t) REVERT: Q 109 SER cc_start: 0.4940 (OUTLIER) cc_final: 0.4439 (t) REVERT: Q 214 MET cc_start: 0.8875 (mtm) cc_final: 0.8535 (mtm) REVERT: R 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6174 (mmt) REVERT: R 57 ASN cc_start: 0.8373 (m-40) cc_final: 0.8166 (m-40) REVERT: R 75 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6948 (tm-30) REVERT: R 86 VAL cc_start: 0.4222 (OUTLIER) cc_final: 0.3675 (t) REVERT: R 170 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8429 (ttpt) REVERT: S 86 VAL cc_start: 0.4542 (OUTLIER) cc_final: 0.3986 (t) REVERT: S 109 SER cc_start: 0.4651 (OUTLIER) cc_final: 0.4292 (t) REVERT: S 117 TRP cc_start: 0.4649 (m-10) cc_final: 0.4206 (m-90) REVERT: T 83 LEU cc_start: 0.5788 (OUTLIER) cc_final: 0.5015 (tt) REVERT: T 86 VAL cc_start: 0.4041 (OUTLIER) cc_final: 0.3654 (t) REVERT: T 109 SER cc_start: 0.4946 (OUTLIER) cc_final: 0.4584 (t) REVERT: T 197 ASP cc_start: 0.7738 (OUTLIER) cc_final: 0.7265 (m-30) REVERT: U 55 MET cc_start: 0.9088 (mtp) cc_final: 0.8529 (mtp) REVERT: U 71 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7700 (mt-10) REVERT: U 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7234 (tm-30) REVERT: U 86 VAL cc_start: 0.4472 (OUTLIER) cc_final: 0.3871 (t) REVERT: U 109 SER cc_start: 0.4614 (OUTLIER) cc_final: 0.4327 (t) REVERT: U 118 MET cc_start: 0.4503 (OUTLIER) cc_final: 0.4219 (ttp) REVERT: V 83 LEU cc_start: 0.6053 (OUTLIER) cc_final: 0.5828 (tm) REVERT: V 86 VAL cc_start: 0.4130 (OUTLIER) cc_final: 0.3845 (t) REVERT: V 109 SER cc_start: 0.4959 (OUTLIER) cc_final: 0.4474 (t) REVERT: V 214 MET cc_start: 0.8876 (mtm) cc_final: 0.8528 (mtm) REVERT: W 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6173 (mmt) REVERT: W 57 ASN cc_start: 0.8318 (m-40) cc_final: 0.8115 (m-40) REVERT: W 75 GLU cc_start: 0.7209 (tm-30) cc_final: 0.6877 (tm-30) REVERT: W 170 LYS cc_start: 0.8661 (OUTLIER) cc_final: 0.8430 (ttpt) REVERT: X 86 VAL cc_start: 0.4554 (OUTLIER) cc_final: 0.3997 (t) REVERT: X 109 SER cc_start: 0.4652 (OUTLIER) cc_final: 0.4307 (t) REVERT: X 117 TRP cc_start: 0.4669 (m-10) cc_final: 0.4207 (m-90) REVERT: Y 83 LEU cc_start: 0.5797 (OUTLIER) cc_final: 0.5022 (tt) REVERT: Y 86 VAL cc_start: 0.3960 (OUTLIER) cc_final: 0.3581 (t) REVERT: Y 109 SER cc_start: 0.4944 (OUTLIER) cc_final: 0.4584 (t) REVERT: Y 197 ASP cc_start: 0.7735 (OUTLIER) cc_final: 0.7262 (m-30) REVERT: Z 55 MET cc_start: 0.9073 (mtp) cc_final: 0.8476 (mtp) REVERT: Z 71 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7703 (mt-10) REVERT: Z 75 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7228 (tm-30) REVERT: Z 86 VAL cc_start: 0.4451 (OUTLIER) cc_final: 0.3860 (t) REVERT: Z 109 SER cc_start: 0.4600 (OUTLIER) cc_final: 0.4319 (t) REVERT: Z 118 MET cc_start: 0.4493 (OUTLIER) cc_final: 0.4240 (ttp) REVERT: 0 83 LEU cc_start: 0.6061 (OUTLIER) cc_final: 0.5829 (tm) REVERT: 0 86 VAL cc_start: 0.4120 (OUTLIER) cc_final: 0.3827 (t) REVERT: 0 109 SER cc_start: 0.4961 (OUTLIER) cc_final: 0.4466 (t) REVERT: 0 214 MET cc_start: 0.8880 (mtm) cc_final: 0.8532 (mtm) REVERT: 1 10 MET cc_start: 0.6518 (mmt) cc_final: 0.6186 (mmt) REVERT: 1 57 ASN cc_start: 0.8338 (m-40) cc_final: 0.8129 (m-40) REVERT: 1 75 GLU cc_start: 0.7233 (tm-30) cc_final: 0.6823 (tm-30) REVERT: 1 170 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.8426 (ttpt) REVERT: 2 86 VAL cc_start: 0.4547 (OUTLIER) cc_final: 0.3988 (t) REVERT: 2 109 SER cc_start: 0.4648 (OUTLIER) cc_final: 0.4301 (t) REVERT: 2 117 TRP cc_start: 0.4656 (m-10) cc_final: 0.4203 (m-90) REVERT: 3 83 LEU cc_start: 0.5776 (OUTLIER) cc_final: 0.5018 (tt) REVERT: 3 86 VAL cc_start: 0.4038 (OUTLIER) cc_final: 0.3652 (t) REVERT: 3 109 SER cc_start: 0.4910 (OUTLIER) cc_final: 0.4557 (t) REVERT: 3 197 ASP cc_start: 0.7737 (OUTLIER) cc_final: 0.7261 (m-30) REVERT: 4 55 MET cc_start: 0.9052 (mtp) cc_final: 0.8455 (mtp) REVERT: 4 71 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7698 (mt-10) REVERT: 4 75 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7227 (tm-30) REVERT: 4 86 VAL cc_start: 0.4456 (OUTLIER) cc_final: 0.3862 (t) REVERT: 4 109 SER cc_start: 0.4590 (OUTLIER) cc_final: 0.4306 (t) REVERT: 4 118 MET cc_start: 0.4504 (OUTLIER) cc_final: 0.4235 (ttp) REVERT: 5 83 LEU cc_start: 0.6055 (OUTLIER) cc_final: 0.5835 (tm) REVERT: 5 86 VAL cc_start: 0.4117 (OUTLIER) cc_final: 0.3826 (t) REVERT: 5 109 SER cc_start: 0.4943 (OUTLIER) cc_final: 0.4434 (t) REVERT: 5 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8538 (mtm) REVERT: 6 10 MET cc_start: 0.6514 (mmt) cc_final: 0.6166 (mmt) REVERT: 6 57 ASN cc_start: 0.8379 (m-40) cc_final: 0.8175 (m-40) REVERT: 6 75 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6940 (tm-30) REVERT: 6 170 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8423 (ttpt) REVERT: 7 86 VAL cc_start: 0.4550 (OUTLIER) cc_final: 0.3990 (t) REVERT: 7 109 SER cc_start: 0.4633 (OUTLIER) cc_final: 0.4281 (t) REVERT: 7 117 TRP cc_start: 0.4640 (m-10) cc_final: 0.4192 (m-90) REVERT: 8 83 LEU cc_start: 0.5786 (OUTLIER) cc_final: 0.5015 (tt) REVERT: 8 86 VAL cc_start: 0.4041 (OUTLIER) cc_final: 0.3654 (t) REVERT: 8 109 SER cc_start: 0.4941 (OUTLIER) cc_final: 0.4578 (t) REVERT: 8 197 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.7269 (m-30) REVERT: 9 18 ARG cc_start: 0.6529 (mtp180) cc_final: 0.6323 (mtp-110) REVERT: 9 55 MET cc_start: 0.9011 (mtp) cc_final: 0.8404 (mtp) REVERT: 9 71 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7682 (mt-10) REVERT: 9 75 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7220 (tm-30) REVERT: 9 86 VAL cc_start: 0.4451 (OUTLIER) cc_final: 0.3858 (t) REVERT: 9 109 SER cc_start: 0.4606 (OUTLIER) cc_final: 0.4331 (t) REVERT: 9 118 MET cc_start: 0.4470 (OUTLIER) cc_final: 0.4188 (ttp) REVERT: a 83 LEU cc_start: 0.6064 (OUTLIER) cc_final: 0.5829 (tm) REVERT: a 86 VAL cc_start: 0.4130 (OUTLIER) cc_final: 0.3840 (t) REVERT: a 109 SER cc_start: 0.4948 (OUTLIER) cc_final: 0.4438 (t) REVERT: a 214 MET cc_start: 0.8874 (mtm) cc_final: 0.8535 (mtm) REVERT: b 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6175 (mmt) REVERT: b 57 ASN cc_start: 0.8374 (m-40) cc_final: 0.8165 (m-40) REVERT: b 75 GLU cc_start: 0.7214 (tm-30) cc_final: 0.6881 (tm-30) REVERT: b 86 VAL cc_start: 0.4222 (OUTLIER) cc_final: 0.3679 (t) REVERT: b 170 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8430 (ttpt) REVERT: c 86 VAL cc_start: 0.4543 (OUTLIER) cc_final: 0.3985 (t) REVERT: c 109 SER cc_start: 0.4650 (OUTLIER) cc_final: 0.4287 (t) REVERT: c 117 TRP cc_start: 0.4650 (m-10) cc_final: 0.4210 (m-90) REVERT: d 83 LEU cc_start: 0.5788 (OUTLIER) cc_final: 0.5016 (tt) REVERT: d 86 VAL cc_start: 0.4041 (OUTLIER) cc_final: 0.3657 (t) REVERT: d 109 SER cc_start: 0.4944 (OUTLIER) cc_final: 0.4583 (t) REVERT: d 197 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7237 (m-30) REVERT: e 55 MET cc_start: 0.9084 (mtp) cc_final: 0.8527 (mtp) REVERT: e 71 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7698 (mt-10) REVERT: e 75 GLU cc_start: 0.7484 (tm-30) cc_final: 0.7234 (tm-30) REVERT: e 86 VAL cc_start: 0.4472 (OUTLIER) cc_final: 0.3872 (t) REVERT: e 109 SER cc_start: 0.4804 (OUTLIER) cc_final: 0.4503 (t) REVERT: e 118 MET cc_start: 0.4502 (OUTLIER) cc_final: 0.4224 (ttp) REVERT: f 83 LEU cc_start: 0.6052 (OUTLIER) cc_final: 0.5826 (tm) REVERT: f 86 VAL cc_start: 0.4121 (OUTLIER) cc_final: 0.3833 (t) REVERT: f 109 SER cc_start: 0.4961 (OUTLIER) cc_final: 0.4458 (t) REVERT: f 214 MET cc_start: 0.8873 (mtm) cc_final: 0.8546 (mtm) REVERT: g 10 MET cc_start: 0.6516 (mmt) cc_final: 0.6176 (mmt) REVERT: g 57 ASN cc_start: 0.8323 (m-40) cc_final: 0.8115 (m-40) REVERT: g 75 GLU cc_start: 0.7265 (tm-30) cc_final: 0.6945 (tm-30) REVERT: g 170 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8429 (ttpt) REVERT: h 86 VAL cc_start: 0.4555 (OUTLIER) cc_final: 0.3998 (t) REVERT: h 109 SER cc_start: 0.4662 (OUTLIER) cc_final: 0.4306 (t) REVERT: h 117 TRP cc_start: 0.4669 (m-10) cc_final: 0.4210 (m-90) REVERT: i 83 LEU cc_start: 0.5791 (OUTLIER) cc_final: 0.5022 (tt) REVERT: i 86 VAL cc_start: 0.3960 (OUTLIER) cc_final: 0.3580 (t) REVERT: i 109 SER cc_start: 0.4933 (OUTLIER) cc_final: 0.4578 (t) REVERT: i 197 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7263 (m-30) REVERT: j 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8473 (mtp) REVERT: j 71 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7701 (mt-10) REVERT: j 75 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7226 (tm-30) REVERT: j 86 VAL cc_start: 0.4453 (OUTLIER) cc_final: 0.3860 (t) REVERT: j 109 SER cc_start: 0.4599 (OUTLIER) cc_final: 0.4320 (t) REVERT: j 118 MET cc_start: 0.4495 (OUTLIER) cc_final: 0.4226 (ttp) REVERT: k 83 LEU cc_start: 0.6060 (OUTLIER) cc_final: 0.5831 (tm) REVERT: k 86 VAL cc_start: 0.4120 (OUTLIER) cc_final: 0.3827 (t) REVERT: k 109 SER cc_start: 0.4961 (OUTLIER) cc_final: 0.4463 (t) REVERT: k 214 MET cc_start: 0.8878 (mtm) cc_final: 0.8533 (mtm) REVERT: l 10 MET cc_start: 0.6518 (mmt) cc_final: 0.6177 (mmt) REVERT: l 75 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6943 (tm-30) REVERT: l 170 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8428 (ttpt) REVERT: m 86 VAL cc_start: 0.4548 (OUTLIER) cc_final: 0.3988 (t) REVERT: m 109 SER cc_start: 0.4652 (OUTLIER) cc_final: 0.4301 (t) REVERT: m 117 TRP cc_start: 0.4652 (m-10) cc_final: 0.4190 (m-90) REVERT: n 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5014 (tt) REVERT: n 86 VAL cc_start: 0.4038 (OUTLIER) cc_final: 0.3651 (t) REVERT: n 109 SER cc_start: 0.4909 (OUTLIER) cc_final: 0.4552 (t) REVERT: n 197 ASP cc_start: 0.7738 (OUTLIER) cc_final: 0.7260 (m-30) REVERT: o 55 MET cc_start: 0.9051 (mtp) cc_final: 0.8455 (mtp) REVERT: o 71 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7699 (mt-10) REVERT: o 75 GLU cc_start: 0.7476 (tm-30) cc_final: 0.7226 (tm-30) REVERT: o 86 VAL cc_start: 0.4458 (OUTLIER) cc_final: 0.3863 (t) REVERT: o 109 SER cc_start: 0.4592 (OUTLIER) cc_final: 0.4306 (t) REVERT: o 118 MET cc_start: 0.4506 (OUTLIER) cc_final: 0.4235 (ttp) REVERT: p 83 LEU cc_start: 0.6056 (OUTLIER) cc_final: 0.5834 (tm) REVERT: p 86 VAL cc_start: 0.4117 (OUTLIER) cc_final: 0.3827 (t) REVERT: p 109 SER cc_start: 0.4945 (OUTLIER) cc_final: 0.4442 (t) REVERT: p 214 MET cc_start: 0.8878 (mtm) cc_final: 0.8537 (mtm) REVERT: q 10 MET cc_start: 0.6514 (mmt) cc_final: 0.6168 (mmt) REVERT: q 57 ASN cc_start: 0.8378 (m-40) cc_final: 0.8175 (m-40) REVERT: q 75 GLU cc_start: 0.7241 (tm-30) cc_final: 0.6909 (tm-30) REVERT: q 170 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8422 (ttpt) REVERT: r 86 VAL cc_start: 0.4551 (OUTLIER) cc_final: 0.3990 (t) REVERT: r 109 SER cc_start: 0.4633 (OUTLIER) cc_final: 0.4283 (t) REVERT: r 117 TRP cc_start: 0.4640 (m-10) cc_final: 0.4190 (m-90) REVERT: s 83 LEU cc_start: 0.5787 (OUTLIER) cc_final: 0.5016 (tt) REVERT: s 86 VAL cc_start: 0.4042 (OUTLIER) cc_final: 0.3656 (t) REVERT: s 109 SER cc_start: 0.4941 (OUTLIER) cc_final: 0.4577 (t) REVERT: s 197 ASP cc_start: 0.7734 (OUTLIER) cc_final: 0.7260 (m-30) REVERT: t 18 ARG cc_start: 0.6462 (mtp180) cc_final: 0.6197 (mtp-110) REVERT: t 55 MET cc_start: 0.9012 (mtp) cc_final: 0.8404 (mtp) REVERT: t 71 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7687 (mt-10) REVERT: t 75 GLU cc_start: 0.7465 (tm-30) cc_final: 0.7219 (tm-30) REVERT: t 86 VAL cc_start: 0.4452 (OUTLIER) cc_final: 0.3857 (t) REVERT: t 109 SER cc_start: 0.4607 (OUTLIER) cc_final: 0.4328 (t) REVERT: t 118 MET cc_start: 0.4471 (OUTLIER) cc_final: 0.4191 (ttp) REVERT: u 83 LEU cc_start: 0.6065 (OUTLIER) cc_final: 0.5829 (tm) REVERT: u 86 VAL cc_start: 0.4131 (OUTLIER) cc_final: 0.3839 (t) REVERT: u 109 SER cc_start: 0.4942 (OUTLIER) cc_final: 0.4435 (t) REVERT: u 214 MET cc_start: 0.8876 (mtm) cc_final: 0.8551 (mtm) REVERT: v 10 MET cc_start: 0.6522 (mmt) cc_final: 0.6182 (mmt) REVERT: v 57 ASN cc_start: 0.8373 (m-40) cc_final: 0.8164 (m-40) REVERT: v 75 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6945 (tm-30) REVERT: v 86 VAL cc_start: 0.4221 (OUTLIER) cc_final: 0.3682 (t) REVERT: v 170 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.8428 (ttpt) REVERT: w 86 VAL cc_start: 0.4543 (OUTLIER) cc_final: 0.3985 (t) REVERT: w 109 SER cc_start: 0.4650 (OUTLIER) cc_final: 0.4289 (t) REVERT: w 117 TRP cc_start: 0.4651 (m-10) cc_final: 0.4206 (m-90) REVERT: x 83 LEU cc_start: 0.5788 (OUTLIER) cc_final: 0.5022 (tt) REVERT: x 86 VAL cc_start: 0.4042 (OUTLIER) cc_final: 0.3655 (t) REVERT: x 109 SER cc_start: 0.4944 (OUTLIER) cc_final: 0.4591 (t) REVERT: x 197 ASP cc_start: 0.7714 (OUTLIER) cc_final: 0.7236 (m-30) outliers start: 438 outliers final: 161 residues processed: 1794 average time/residue: 2.0847 time to fit residues: 4903.7113 Evaluate side-chains 1779 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1459 time to evaluate : 8.810 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 166 ASP Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 109 SER Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 25 LYS Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 170 LYS 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 D residue 109 SER Chi-restraints excluded: chain D residue 170 LYS 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 109 SER Chi-restraints excluded: chain E residue 148 THR 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 109 SER Chi-restraints excluded: chain H residue 2 ILE Chi-restraints excluded: chain H residue 18 ARG 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 H residue 170 LYS Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 109 SER Chi-restraints excluded: chain I residue 170 LYS 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 109 SER Chi-restraints excluded: chain J residue 148 THR 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 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 109 SER Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 25 LYS 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 N residue 170 LYS 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 109 SER Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 2 ILE 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 109 SER Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 109 SER Chi-restraints excluded: chain S residue 170 LYS 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 109 SER Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 109 SER Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 170 LYS 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 X residue 109 SER Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 16 SER Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 166 ASP Chi-restraints excluded: chain 1 residue 170 LYS 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 2 residue 109 SER Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR 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 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 109 SER Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 170 LYS Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 109 SER Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 83 LEU Chi-restraints excluded: chain 8 residue 86 VAL Chi-restraints excluded: chain 8 residue 109 SER Chi-restraints excluded: chain 8 residue 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 166 ASP Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 2 ILE 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 109 SER Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 109 SER Chi-restraints excluded: chain c residue 170 LYS 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 d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 2 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 2 ILE 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 170 LYS 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 h residue 109 SER Chi-restraints excluded: chain h residue 170 LYS 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 i residue 109 SER Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 16 SER Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 166 ASP Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 2 ILE 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 170 LYS Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 109 SER Chi-restraints excluded: chain m residue 170 LYS 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 n residue 148 THR 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 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 109 SER Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 25 LYS 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 r residue 170 LYS 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 s residue 109 SER Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 2 ILE 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 109 SER Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 25 LYS 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 w residue 170 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 4.9990 chunk 143 optimal weight: 9.9990 chunk 727 optimal weight: 2.9990 chunk 932 optimal weight: 0.2980 chunk 722 optimal weight: 0.5980 chunk 1075 optimal weight: 0.7980 chunk 713 optimal weight: 20.0000 chunk 1272 optimal weight: 6.9990 chunk 796 optimal weight: 8.9990 chunk 775 optimal weight: 5.9990 chunk 587 optimal weight: 4.9990 overall best weight: 1.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 13 GLN J 21 ASN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 ASN ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 ASN ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 13 GLN 3 21 ASN ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 21 ASN ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 21 ASN ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 13 GLN n 21 ASN ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 21 ASN ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 21 ASN ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.3694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.038 1.046 110280 Z= 2.461 Angle : 3.503 74.073 151440 Z= 1.197 Chirality : 0.306 4.935 16920 Planarity : 0.010 0.352 18840 Dihedral : 31.455 179.860 19200 Min Nonbonded Distance : 1.473 Molprobity Statistics. All-atom Clashscore : 7.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 3.48 % Allowed : 13.50 % Favored : 83.02 % Cbeta Deviations : 0.02 % 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: 1.49 (0.07), residues: 13140 helix: 1.42 (0.05), residues: 9060 sheet: 0.32 (0.22), residues: 540 loop : 0.15 (0.10), residues: 3540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP j 117 HIS 0.002 0.001 HIS X 62 PHE 0.014 0.003 PHE C 40 TYR 0.010 0.001 TYR D 169 ARG 0.032 0.001 ARG f 18 *********************** 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 1933 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 1541 time to evaluate : 9.020 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8442 (mtp) REVERT: A 71 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7704 (mt-10) REVERT: A 75 GLU cc_start: 0.7499 (tm-30) cc_final: 0.7175 (tm-30) REVERT: A 86 VAL cc_start: 0.4467 (OUTLIER) cc_final: 0.3873 (t) REVERT: A 109 SER cc_start: 0.4731 (OUTLIER) cc_final: 0.4278 (t) REVERT: A 118 MET cc_start: 0.4485 (OUTLIER) cc_final: 0.4216 (ttp) REVERT: B 83 LEU cc_start: 0.6043 (OUTLIER) cc_final: 0.5767 (tm) REVERT: B 86 VAL cc_start: 0.4138 (OUTLIER) cc_final: 0.3850 (t) REVERT: B 214 MET cc_start: 0.8840 (mtm) cc_final: 0.8559 (mtm) REVERT: C 10 MET cc_start: 0.6524 (mmt) cc_final: 0.6206 (mmt) REVERT: C 75 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6926 (tm-30) REVERT: C 83 LEU cc_start: 0.5819 (OUTLIER) cc_final: 0.5527 (tm) REVERT: C 170 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8444 (ttpt) REVERT: D 86 VAL cc_start: 0.4590 (OUTLIER) cc_final: 0.4041 (t) REVERT: D 109 SER cc_start: 0.4719 (OUTLIER) cc_final: 0.4425 (t) REVERT: E 83 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5409 (tm) REVERT: E 86 VAL cc_start: 0.4258 (OUTLIER) cc_final: 0.3882 (t) REVERT: E 96 MET cc_start: 0.3740 (OUTLIER) cc_final: 0.2850 (ptt) REVERT: E 109 SER cc_start: 0.5136 (OUTLIER) cc_final: 0.4720 (t) REVERT: E 197 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7494 (m-30) REVERT: F 55 MET cc_start: 0.9085 (mtp) cc_final: 0.8471 (mtp) REVERT: F 71 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7703 (mt-10) REVERT: F 75 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7167 (tm-30) REVERT: F 86 VAL cc_start: 0.4457 (OUTLIER) cc_final: 0.3865 (t) REVERT: F 109 SER cc_start: 0.4727 (OUTLIER) cc_final: 0.4266 (t) REVERT: F 118 MET cc_start: 0.4473 (OUTLIER) cc_final: 0.4216 (ttp) REVERT: G 83 LEU cc_start: 0.5983 (OUTLIER) cc_final: 0.5709 (tm) REVERT: G 86 VAL cc_start: 0.4134 (OUTLIER) cc_final: 0.3845 (t) REVERT: G 214 MET cc_start: 0.8865 (mtm) cc_final: 0.8596 (mtm) REVERT: H 10 MET cc_start: 0.6523 (mmt) cc_final: 0.6198 (mmt) REVERT: H 75 GLU cc_start: 0.7308 (tm-30) cc_final: 0.6928 (tm-30) REVERT: H 83 LEU cc_start: 0.5820 (OUTLIER) cc_final: 0.5530 (tm) REVERT: H 170 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: I 86 VAL cc_start: 0.4592 (OUTLIER) cc_final: 0.4040 (t) REVERT: I 109 SER cc_start: 0.4713 (OUTLIER) cc_final: 0.4425 (t) REVERT: J 83 LEU cc_start: 0.5760 (OUTLIER) cc_final: 0.5392 (tm) REVERT: J 86 VAL cc_start: 0.4258 (OUTLIER) cc_final: 0.3880 (t) REVERT: J 109 SER cc_start: 0.5112 (OUTLIER) cc_final: 0.4692 (t) REVERT: J 197 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: K 55 MET cc_start: 0.9067 (mtp) cc_final: 0.8455 (mtp) REVERT: K 71 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7706 (mt-10) REVERT: K 75 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7163 (tm-30) REVERT: K 86 VAL cc_start: 0.4461 (OUTLIER) cc_final: 0.3869 (t) REVERT: K 109 SER cc_start: 0.4735 (OUTLIER) cc_final: 0.4287 (t) REVERT: K 118 MET cc_start: 0.4474 (OUTLIER) cc_final: 0.4205 (ttp) REVERT: L 83 LEU cc_start: 0.6048 (OUTLIER) cc_final: 0.5766 (tm) REVERT: L 86 VAL cc_start: 0.4137 (OUTLIER) cc_final: 0.3847 (t) REVERT: L 214 MET cc_start: 0.8838 (mtm) cc_final: 0.8563 (mtm) REVERT: M 10 MET cc_start: 0.6527 (mmt) cc_final: 0.6200 (mmt) REVERT: M 75 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6929 (tm-30) REVERT: M 83 LEU cc_start: 0.5828 (OUTLIER) cc_final: 0.5531 (tm) REVERT: M 170 LYS cc_start: 0.8694 (OUTLIER) cc_final: 0.8436 (ttpt) REVERT: N 86 VAL cc_start: 0.4599 (OUTLIER) cc_final: 0.4044 (t) REVERT: N 109 SER cc_start: 0.4690 (OUTLIER) cc_final: 0.4410 (t) REVERT: O 83 LEU cc_start: 0.5773 (OUTLIER) cc_final: 0.5407 (tm) REVERT: O 86 VAL cc_start: 0.4254 (OUTLIER) cc_final: 0.3882 (t) REVERT: O 109 SER cc_start: 0.5135 (OUTLIER) cc_final: 0.4711 (t) REVERT: O 197 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7493 (m-30) REVERT: P 55 MET cc_start: 0.9042 (mtp) cc_final: 0.8418 (mtp) REVERT: P 71 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7698 (mt-10) REVERT: P 75 GLU cc_start: 0.7486 (tm-30) cc_final: 0.7163 (tm-30) REVERT: P 86 VAL cc_start: 0.4462 (OUTLIER) cc_final: 0.3869 (t) REVERT: P 109 SER cc_start: 0.4743 (OUTLIER) cc_final: 0.4288 (t) REVERT: P 118 MET cc_start: 0.4477 (OUTLIER) cc_final: 0.4194 (ttp) REVERT: Q 83 LEU cc_start: 0.6037 (OUTLIER) cc_final: 0.5761 (tm) REVERT: Q 86 VAL cc_start: 0.4132 (OUTLIER) cc_final: 0.3843 (t) REVERT: Q 214 MET cc_start: 0.8843 (mtm) cc_final: 0.8565 (mtm) REVERT: R 10 MET cc_start: 0.6527 (mmt) cc_final: 0.6204 (mmt) REVERT: R 75 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6926 (tm-30) REVERT: R 83 LEU cc_start: 0.5830 (OUTLIER) cc_final: 0.5521 (tm) REVERT: R 86 VAL cc_start: 0.4263 (OUTLIER) cc_final: 0.3728 (t) REVERT: R 170 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8440 (ttpt) REVERT: S 86 VAL cc_start: 0.4593 (OUTLIER) cc_final: 0.4036 (t) REVERT: S 109 SER cc_start: 0.4704 (OUTLIER) cc_final: 0.4418 (t) REVERT: T 83 LEU cc_start: 0.5767 (OUTLIER) cc_final: 0.5401 (tm) REVERT: T 86 VAL cc_start: 0.4257 (OUTLIER) cc_final: 0.3882 (t) REVERT: T 109 SER cc_start: 0.5150 (OUTLIER) cc_final: 0.4728 (t) REVERT: T 197 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7464 (m-30) REVERT: U 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8445 (mtp) REVERT: U 71 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7706 (mt-10) REVERT: U 75 GLU cc_start: 0.7497 (tm-30) cc_final: 0.7170 (tm-30) REVERT: U 86 VAL cc_start: 0.4466 (OUTLIER) cc_final: 0.3873 (t) REVERT: U 109 SER cc_start: 0.4730 (OUTLIER) cc_final: 0.4276 (t) REVERT: U 118 MET cc_start: 0.4482 (OUTLIER) cc_final: 0.4205 (ttp) REVERT: V 83 LEU cc_start: 0.5982 (OUTLIER) cc_final: 0.5696 (tm) REVERT: V 86 VAL cc_start: 0.4138 (OUTLIER) cc_final: 0.3853 (t) REVERT: V 214 MET cc_start: 0.8856 (mtm) cc_final: 0.8573 (mtm) REVERT: W 10 MET cc_start: 0.6528 (mmt) cc_final: 0.6196 (mmt) REVERT: W 75 GLU cc_start: 0.7286 (tm-30) cc_final: 0.6921 (tm-30) REVERT: W 83 LEU cc_start: 0.5821 (OUTLIER) cc_final: 0.5530 (tm) REVERT: W 170 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8443 (ttpt) REVERT: X 86 VAL cc_start: 0.4592 (OUTLIER) cc_final: 0.4041 (t) REVERT: X 109 SER cc_start: 0.4720 (OUTLIER) cc_final: 0.4430 (t) REVERT: Y 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5407 (tm) REVERT: Y 86 VAL cc_start: 0.4257 (OUTLIER) cc_final: 0.3880 (t) REVERT: Y 96 MET cc_start: 0.3741 (OUTLIER) cc_final: 0.2848 (ptt) REVERT: Y 109 SER cc_start: 0.5136 (OUTLIER) cc_final: 0.4713 (t) REVERT: Y 197 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7461 (m-30) REVERT: Z 55 MET cc_start: 0.9088 (mtp) cc_final: 0.8469 (mtp) REVERT: Z 71 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7702 (mt-10) REVERT: Z 75 GLU cc_start: 0.7493 (tm-30) cc_final: 0.7160 (tm-30) REVERT: Z 86 VAL cc_start: 0.4456 (OUTLIER) cc_final: 0.3865 (t) REVERT: Z 109 SER cc_start: 0.4729 (OUTLIER) cc_final: 0.4276 (t) REVERT: Z 118 MET cc_start: 0.4483 (OUTLIER) cc_final: 0.4222 (ttp) REVERT: 0 83 LEU cc_start: 0.5985 (OUTLIER) cc_final: 0.5703 (tm) REVERT: 0 86 VAL cc_start: 0.4133 (OUTLIER) cc_final: 0.3848 (t) REVERT: 0 214 MET cc_start: 0.8838 (mtm) cc_final: 0.8562 (mtm) REVERT: 1 10 MET cc_start: 0.6528 (mmt) cc_final: 0.6196 (mmt) REVERT: 1 75 GLU cc_start: 0.7284 (tm-30) cc_final: 0.6916 (tm-30) REVERT: 1 83 LEU cc_start: 0.5824 (OUTLIER) cc_final: 0.5533 (tm) REVERT: 1 170 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8443 (ttpt) REVERT: 2 86 VAL cc_start: 0.4592 (OUTLIER) cc_final: 0.4042 (t) REVERT: 2 109 SER cc_start: 0.4708 (OUTLIER) cc_final: 0.4431 (t) REVERT: 3 83 LEU cc_start: 0.5766 (OUTLIER) cc_final: 0.5403 (tm) REVERT: 3 86 VAL cc_start: 0.4256 (OUTLIER) cc_final: 0.3880 (t) REVERT: 3 109 SER cc_start: 0.5122 (OUTLIER) cc_final: 0.4703 (t) REVERT: 3 197 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7496 (m-30) REVERT: 4 55 MET cc_start: 0.9065 (mtp) cc_final: 0.8460 (mtp) REVERT: 4 71 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7702 (mt-10) REVERT: 4 75 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7166 (tm-30) REVERT: 4 86 VAL cc_start: 0.4461 (OUTLIER) cc_final: 0.3871 (t) REVERT: 4 109 SER cc_start: 0.4735 (OUTLIER) cc_final: 0.4289 (t) REVERT: 4 118 MET cc_start: 0.4480 (OUTLIER) cc_final: 0.4204 (ttp) REVERT: 5 83 LEU cc_start: 0.6047 (OUTLIER) cc_final: 0.5765 (tm) REVERT: 5 86 VAL cc_start: 0.4138 (OUTLIER) cc_final: 0.3848 (t) REVERT: 5 214 MET cc_start: 0.8840 (mtm) cc_final: 0.8558 (mtm) REVERT: 6 10 MET cc_start: 0.6522 (mmt) cc_final: 0.6194 (mmt) REVERT: 6 75 GLU cc_start: 0.7308 (tm-30) cc_final: 0.6925 (tm-30) REVERT: 6 83 LEU cc_start: 0.5828 (OUTLIER) cc_final: 0.5536 (tm) REVERT: 6 170 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8434 (ttpt) REVERT: 7 86 VAL cc_start: 0.4601 (OUTLIER) cc_final: 0.4046 (t) REVERT: 7 109 SER cc_start: 0.4692 (OUTLIER) cc_final: 0.4409 (t) REVERT: 8 83 LEU cc_start: 0.5774 (OUTLIER) cc_final: 0.5414 (tm) REVERT: 8 86 VAL cc_start: 0.4251 (OUTLIER) cc_final: 0.3876 (t) REVERT: 8 96 MET cc_start: 0.3804 (OUTLIER) cc_final: 0.2914 (ptt) REVERT: 8 109 SER cc_start: 0.5132 (OUTLIER) cc_final: 0.4714 (t) REVERT: 8 197 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7492 (m-30) REVERT: 9 55 MET cc_start: 0.9041 (mtp) cc_final: 0.8417 (mtp) REVERT: 9 71 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7698 (mt-10) REVERT: 9 75 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7164 (tm-30) REVERT: 9 86 VAL cc_start: 0.4459 (OUTLIER) cc_final: 0.3870 (t) REVERT: 9 109 SER cc_start: 0.4741 (OUTLIER) cc_final: 0.4290 (t) REVERT: 9 118 MET cc_start: 0.4474 (OUTLIER) cc_final: 0.4195 (ttp) REVERT: a 83 LEU cc_start: 0.6038 (OUTLIER) cc_final: 0.5761 (tm) REVERT: a 86 VAL cc_start: 0.4129 (OUTLIER) cc_final: 0.3840 (t) REVERT: a 214 MET cc_start: 0.8834 (mtm) cc_final: 0.8560 (mtm) REVERT: b 10 MET cc_start: 0.6527 (mmt) cc_final: 0.6203 (mmt) REVERT: b 75 GLU cc_start: 0.7307 (tm-30) cc_final: 0.6931 (tm-30) REVERT: b 83 LEU cc_start: 0.5831 (OUTLIER) cc_final: 0.5519 (tm) REVERT: b 86 VAL cc_start: 0.4264 (OUTLIER) cc_final: 0.3724 (t) REVERT: b 170 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8439 (ttpt) REVERT: c 86 VAL cc_start: 0.4591 (OUTLIER) cc_final: 0.4035 (t) REVERT: c 109 SER cc_start: 0.4703 (OUTLIER) cc_final: 0.4423 (t) REVERT: d 83 LEU cc_start: 0.5767 (OUTLIER) cc_final: 0.5401 (tm) REVERT: d 86 VAL cc_start: 0.4258 (OUTLIER) cc_final: 0.3883 (t) REVERT: d 109 SER cc_start: 0.5109 (OUTLIER) cc_final: 0.4678 (t) REVERT: d 197 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7497 (m-30) REVERT: e 55 MET cc_start: 0.9075 (mtp) cc_final: 0.8443 (mtp) REVERT: e 71 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7696 (mt-10) REVERT: e 75 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7171 (tm-30) REVERT: e 86 VAL cc_start: 0.4467 (OUTLIER) cc_final: 0.3872 (t) REVERT: e 109 SER cc_start: 0.4729 (OUTLIER) cc_final: 0.4273 (t) REVERT: e 118 MET cc_start: 0.4486 (OUTLIER) cc_final: 0.4215 (ttp) REVERT: f 83 LEU cc_start: 0.5984 (OUTLIER) cc_final: 0.5705 (tm) REVERT: f 86 VAL cc_start: 0.4137 (OUTLIER) cc_final: 0.3849 (t) REVERT: f 214 MET cc_start: 0.8839 (mtm) cc_final: 0.8559 (mtm) REVERT: g 10 MET cc_start: 0.6526 (mmt) cc_final: 0.6208 (mmt) REVERT: g 75 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6927 (tm-30) REVERT: g 83 LEU cc_start: 0.5821 (OUTLIER) cc_final: 0.5529 (tm) REVERT: g 170 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8444 (ttpt) REVERT: h 86 VAL cc_start: 0.4592 (OUTLIER) cc_final: 0.4041 (t) REVERT: h 109 SER cc_start: 0.4720 (OUTLIER) cc_final: 0.4427 (t) REVERT: i 83 LEU cc_start: 0.5777 (OUTLIER) cc_final: 0.5410 (tm) REVERT: i 86 VAL cc_start: 0.4256 (OUTLIER) cc_final: 0.3878 (t) REVERT: i 109 SER cc_start: 0.5136 (OUTLIER) cc_final: 0.4717 (t) REVERT: i 197 ASP cc_start: 0.7925 (OUTLIER) cc_final: 0.7465 (m-30) REVERT: j 55 MET cc_start: 0.9087 (mtp) cc_final: 0.8465 (mtp) REVERT: j 71 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7706 (mt-10) REVERT: j 75 GLU cc_start: 0.7493 (tm-30) cc_final: 0.7162 (tm-30) REVERT: j 86 VAL cc_start: 0.4460 (OUTLIER) cc_final: 0.3867 (t) REVERT: j 109 SER cc_start: 0.4735 (OUTLIER) cc_final: 0.4277 (t) REVERT: j 118 MET cc_start: 0.4478 (OUTLIER) cc_final: 0.4216 (ttp) REVERT: k 83 LEU cc_start: 0.5987 (OUTLIER) cc_final: 0.5709 (tm) REVERT: k 86 VAL cc_start: 0.4135 (OUTLIER) cc_final: 0.3846 (t) REVERT: k 214 MET cc_start: 0.8840 (mtm) cc_final: 0.8565 (mtm) REVERT: l 10 MET cc_start: 0.6527 (mmt) cc_final: 0.6204 (mmt) REVERT: l 75 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6922 (tm-30) REVERT: l 83 LEU cc_start: 0.5823 (OUTLIER) cc_final: 0.5520 (tm) REVERT: l 170 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8443 (ttpt) REVERT: m 86 VAL cc_start: 0.4591 (OUTLIER) cc_final: 0.4040 (t) REVERT: m 109 SER cc_start: 0.4715 (OUTLIER) cc_final: 0.4428 (t) REVERT: n 83 LEU cc_start: 0.5761 (OUTLIER) cc_final: 0.5392 (tm) REVERT: n 86 VAL cc_start: 0.4256 (OUTLIER) cc_final: 0.3881 (t) REVERT: n 96 MET cc_start: 0.3743 (OUTLIER) cc_final: 0.2860 (ptt) REVERT: n 109 SER cc_start: 0.5116 (OUTLIER) cc_final: 0.4690 (t) REVERT: n 197 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7491 (m-30) REVERT: o 55 MET cc_start: 0.9066 (mtp) cc_final: 0.8459 (mtp) REVERT: o 71 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7702 (mt-10) REVERT: o 75 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7167 (tm-30) REVERT: o 86 VAL cc_start: 0.4463 (OUTLIER) cc_final: 0.3874 (t) REVERT: o 109 SER cc_start: 0.4733 (OUTLIER) cc_final: 0.4285 (t) REVERT: o 118 MET cc_start: 0.4482 (OUTLIER) cc_final: 0.4207 (ttp) REVERT: p 83 LEU cc_start: 0.6049 (OUTLIER) cc_final: 0.5766 (tm) REVERT: p 86 VAL cc_start: 0.4137 (OUTLIER) cc_final: 0.3847 (t) REVERT: p 214 MET cc_start: 0.8841 (mtm) cc_final: 0.8562 (mtm) REVERT: q 10 MET cc_start: 0.6524 (mmt) cc_final: 0.6194 (mmt) REVERT: q 75 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6930 (tm-30) REVERT: q 83 LEU cc_start: 0.5831 (OUTLIER) cc_final: 0.5538 (tm) REVERT: q 170 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8436 (ttpt) REVERT: r 86 VAL cc_start: 0.4600 (OUTLIER) cc_final: 0.4046 (t) REVERT: r 109 SER cc_start: 0.4692 (OUTLIER) cc_final: 0.4409 (t) REVERT: s 83 LEU cc_start: 0.5774 (OUTLIER) cc_final: 0.5414 (tm) REVERT: s 86 VAL cc_start: 0.4252 (OUTLIER) cc_final: 0.3877 (t) REVERT: s 96 MET cc_start: 0.3797 (OUTLIER) cc_final: 0.2917 (ptt) REVERT: s 109 SER cc_start: 0.5133 (OUTLIER) cc_final: 0.4713 (t) REVERT: s 197 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7493 (m-30) REVERT: t 55 MET cc_start: 0.9045 (mtp) cc_final: 0.8417 (mtp) REVERT: t 71 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7696 (mt-10) REVERT: t 75 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7160 (tm-30) REVERT: t 86 VAL cc_start: 0.4460 (OUTLIER) cc_final: 0.3871 (t) REVERT: t 109 SER cc_start: 0.4745 (OUTLIER) cc_final: 0.4286 (t) REVERT: t 118 MET cc_start: 0.4471 (OUTLIER) cc_final: 0.4179 (ttp) REVERT: u 83 LEU cc_start: 0.6036 (OUTLIER) cc_final: 0.5765 (tm) REVERT: u 86 VAL cc_start: 0.4130 (OUTLIER) cc_final: 0.3841 (t) REVERT: u 214 MET cc_start: 0.8838 (mtm) cc_final: 0.8563 (mtm) REVERT: v 10 MET cc_start: 0.6528 (mmt) cc_final: 0.6190 (mmt) REVERT: v 75 GLU cc_start: 0.7309 (tm-30) cc_final: 0.6927 (tm-30) REVERT: v 83 LEU cc_start: 0.5831 (OUTLIER) cc_final: 0.5531 (tm) REVERT: v 86 VAL cc_start: 0.4259 (OUTLIER) cc_final: 0.3726 (t) REVERT: v 170 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: w 86 VAL cc_start: 0.4592 (OUTLIER) cc_final: 0.4034 (t) REVERT: w 109 SER cc_start: 0.4703 (OUTLIER) cc_final: 0.4426 (t) REVERT: x 83 LEU cc_start: 0.5763 (OUTLIER) cc_final: 0.5398 (tm) REVERT: x 86 VAL cc_start: 0.4261 (OUTLIER) cc_final: 0.3883 (t) REVERT: x 109 SER cc_start: 0.5108 (OUTLIER) cc_final: 0.4673 (t) REVERT: x 197 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7496 (m-30) outliers start: 392 outliers final: 174 residues processed: 1768 average time/residue: 2.0795 time to fit residues: 4816.8060 Evaluate side-chains 1838 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1500 time to evaluate : 8.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 166 ASP Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 109 SER Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 170 LYS 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 D residue 109 SER Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain E residue 2 ILE 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 109 SER 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 109 SER Chi-restraints excluded: chain H residue 2 ILE Chi-restraints excluded: chain H residue 18 ARG 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 H residue 170 LYS Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 109 SER Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 2 ILE Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 109 SER Chi-restraints excluded: chain J residue 148 THR Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 25 LYS Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 18 ARG Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 109 SER Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 25 LYS 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 N residue 170 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 109 SER Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 2 ILE Chi-restraints excluded: chain Q residue 18 ARG 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 109 SER Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 2 ILE Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 109 SER Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 109 SER Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 18 ARG Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 109 SER Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 170 LYS 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 X residue 109 SER Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 96 MET Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 166 ASP Chi-restraints excluded: chain 1 residue 170 LYS 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 2 residue 109 SER Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 18 ARG Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 25 LYS Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 18 ARG Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 109 SER Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 170 LYS Chi-restraints excluded: chain 7 residue 2 ILE Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 109 SER Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 residue 18 ARG Chi-restraints excluded: chain 8 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 109 SER Chi-restraints excluded: chain 8 residue 148 THR Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 2 ILE Chi-restraints excluded: chain a residue 18 ARG 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 109 SER Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 109 SER Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 166 ASP Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 2 ILE Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 86 VAL Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 170 LYS 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 h residue 109 SER Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 166 ASP Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 86 VAL Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 2 ILE 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 170 LYS Chi-restraints excluded: chain m residue 2 ILE Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 109 SER Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain n residue 2 ILE Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 96 MET Chi-restraints excluded: chain n residue 109 SER Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 25 LYS Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 18 ARG Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain p residue 86 VAL Chi-restraints excluded: chain p residue 109 SER Chi-restraints excluded: chain q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 2 ILE Chi-restraints excluded: chain r residue 25 LYS 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 r residue 170 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 18 ARG Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 96 MET Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 2 ILE 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 109 SER Chi-restraints excluded: chain v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 2 ILE Chi-restraints excluded: chain w residue 25 LYS 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 w residue 170 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 3.9990 chunk 508 optimal weight: 0.7980 chunk 759 optimal weight: 0.0170 chunk 383 optimal weight: 20.0000 chunk 249 optimal weight: 10.0000 chunk 246 optimal weight: 1.9990 chunk 808 optimal weight: 1.9990 chunk 866 optimal weight: 5.9990 chunk 629 optimal weight: 0.8980 chunk 118 optimal weight: 9.9990 chunk 1000 optimal weight: 10.0000 overall best weight: 1.1422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 13 GLN ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 GLN ** R 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 13 GLN ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 13 GLN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 13 GLN ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7851 moved from start: 0.3879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.037 1.044 110280 Z= 2.447 Angle : 3.431 67.485 151440 Z= 1.171 Chirality : 0.298 4.942 16920 Planarity : 0.011 0.426 18840 Dihedral : 31.528 179.847 19200 Min Nonbonded Distance : 1.460 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.22 % Favored : 98.77 % Rotamer: Outliers : 3.43 % Allowed : 14.10 % Favored : 82.47 % Cbeta Deviations : 0.06 % 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: 1.69 (0.07), residues: 13140 helix: 1.63 (0.05), residues: 9000 sheet: 0.41 (0.23), residues: 540 loop : 0.09 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP O 117 HIS 0.002 0.000 HIS f 12 PHE 0.009 0.002 PHE I 40 TYR 0.009 0.001 TYR m 169 ARG 0.044 0.001 ARG u 18 *********************** 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 1907 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1520 time to evaluate : 9.306 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.9074 (mtp) cc_final: 0.8452 (mtp) REVERT: A 71 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7702 (mt-10) REVERT: A 75 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7258 (tm-30) REVERT: A 86 VAL cc_start: 0.4785 (OUTLIER) cc_final: 0.4194 (t) REVERT: A 109 SER cc_start: 0.4870 (OUTLIER) cc_final: 0.4466 (t) REVERT: A 118 MET cc_start: 0.4576 (OUTLIER) cc_final: 0.4334 (ttp) REVERT: B 83 LEU cc_start: 0.6063 (OUTLIER) cc_final: 0.5790 (tm) REVERT: B 86 VAL cc_start: 0.4149 (OUTLIER) cc_final: 0.3862 (t) REVERT: B 182 LYS cc_start: 0.8723 (mmtt) cc_final: 0.8510 (mmtt) REVERT: B 214 MET cc_start: 0.8887 (mtm) cc_final: 0.8557 (mtm) REVERT: C 10 MET cc_start: 0.6501 (mmt) cc_final: 0.6147 (mmt) REVERT: C 75 GLU cc_start: 0.7279 (tm-30) cc_final: 0.6925 (tm-30) REVERT: C 83 LEU cc_start: 0.5673 (OUTLIER) cc_final: 0.5389 (tm) REVERT: C 170 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8446 (ttpt) REVERT: D 53 ASN cc_start: 0.8413 (m-40) cc_final: 0.8128 (m110) REVERT: D 86 VAL cc_start: 0.4612 (OUTLIER) cc_final: 0.4071 (t) REVERT: D 109 SER cc_start: 0.4671 (OUTLIER) cc_final: 0.4452 (t) REVERT: E 83 LEU cc_start: 0.5833 (OUTLIER) cc_final: 0.5474 (tm) REVERT: E 86 VAL cc_start: 0.4297 (OUTLIER) cc_final: 0.3918 (t) REVERT: E 109 SER cc_start: 0.5036 (OUTLIER) cc_final: 0.4644 (t) REVERT: E 197 ASP cc_start: 0.7754 (OUTLIER) cc_final: 0.7278 (m-30) REVERT: F 55 MET cc_start: 0.9087 (mtp) cc_final: 0.8483 (mtp) REVERT: F 71 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7703 (mt-10) REVERT: F 75 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7252 (tm-30) REVERT: F 86 VAL cc_start: 0.4467 (OUTLIER) cc_final: 0.3869 (t) REVERT: F 109 SER cc_start: 0.4858 (OUTLIER) cc_final: 0.4458 (t) REVERT: F 118 MET cc_start: 0.4581 (OUTLIER) cc_final: 0.4356 (ttp) REVERT: G 83 LEU cc_start: 0.6062 (OUTLIER) cc_final: 0.5791 (tm) REVERT: G 86 VAL cc_start: 0.4151 (OUTLIER) cc_final: 0.3865 (t) REVERT: G 109 SER cc_start: 0.4994 (OUTLIER) cc_final: 0.4781 (t) REVERT: G 182 LYS cc_start: 0.8726 (mmtt) cc_final: 0.8511 (mmtt) REVERT: G 214 MET cc_start: 0.8885 (mtm) cc_final: 0.8570 (mtm) REVERT: H 10 MET cc_start: 0.6567 (mmt) cc_final: 0.6211 (mmt) REVERT: H 75 GLU cc_start: 0.7282 (tm-30) cc_final: 0.6917 (tm-30) REVERT: H 83 LEU cc_start: 0.5676 (OUTLIER) cc_final: 0.5404 (tm) REVERT: H 170 LYS cc_start: 0.8679 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: I 53 ASN cc_start: 0.8418 (m-40) cc_final: 0.8130 (m110) REVERT: I 86 VAL cc_start: 0.4598 (OUTLIER) cc_final: 0.4059 (t) REVERT: I 109 SER cc_start: 0.4668 (OUTLIER) cc_final: 0.4451 (t) REVERT: J 83 LEU cc_start: 0.5816 (OUTLIER) cc_final: 0.5455 (tm) REVERT: J 86 VAL cc_start: 0.4303 (OUTLIER) cc_final: 0.3922 (t) REVERT: J 96 MET cc_start: 0.3728 (OUTLIER) cc_final: 0.2807 (ptt) REVERT: J 109 SER cc_start: 0.5012 (OUTLIER) cc_final: 0.4612 (t) REVERT: J 197 ASP cc_start: 0.7767 (OUTLIER) cc_final: 0.7275 (m-30) REVERT: K 55 MET cc_start: 0.9073 (mtp) cc_final: 0.8464 (mtp) REVERT: K 71 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7702 (mt-10) REVERT: K 75 GLU cc_start: 0.7501 (tm-30) cc_final: 0.7248 (tm-30) REVERT: K 86 VAL cc_start: 0.4785 (OUTLIER) cc_final: 0.4198 (t) REVERT: K 109 SER cc_start: 0.4888 (OUTLIER) cc_final: 0.4479 (t) REVERT: K 118 MET cc_start: 0.4576 (OUTLIER) cc_final: 0.4348 (ttp) REVERT: L 83 LEU cc_start: 0.6050 (OUTLIER) cc_final: 0.5785 (tm) REVERT: L 86 VAL cc_start: 0.4152 (OUTLIER) cc_final: 0.3862 (t) REVERT: L 128 GLU cc_start: 0.6387 (mm-30) cc_final: 0.6184 (mm-30) REVERT: L 182 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8514 (mmtt) REVERT: L 214 MET cc_start: 0.8877 (mtm) cc_final: 0.8567 (mtm) REVERT: M 75 GLU cc_start: 0.7274 (tm-30) cc_final: 0.6920 (tm-30) REVERT: M 83 LEU cc_start: 0.5688 (OUTLIER) cc_final: 0.5405 (tm) REVERT: M 170 LYS cc_start: 0.8671 (OUTLIER) cc_final: 0.8435 (ttpt) REVERT: N 86 VAL cc_start: 0.4609 (OUTLIER) cc_final: 0.4066 (t) REVERT: O 83 LEU cc_start: 0.5824 (OUTLIER) cc_final: 0.5459 (tm) REVERT: O 86 VAL cc_start: 0.4298 (OUTLIER) cc_final: 0.3917 (t) REVERT: O 96 MET cc_start: 0.3724 (OUTLIER) cc_final: 0.2814 (ptt) REVERT: O 109 SER cc_start: 0.5021 (OUTLIER) cc_final: 0.4623 (t) REVERT: O 197 ASP cc_start: 0.7769 (OUTLIER) cc_final: 0.7284 (m-30) REVERT: P 55 MET cc_start: 0.9023 (mtp) cc_final: 0.8409 (mtp) REVERT: P 71 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7691 (mt-10) REVERT: P 75 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7244 (tm-30) REVERT: P 86 VAL cc_start: 0.4782 (OUTLIER) cc_final: 0.4194 (t) REVERT: P 109 SER cc_start: 0.4878 (OUTLIER) cc_final: 0.4473 (t) REVERT: P 118 MET cc_start: 0.4577 (OUTLIER) cc_final: 0.4334 (ttp) REVERT: Q 83 LEU cc_start: 0.6063 (OUTLIER) cc_final: 0.5801 (tm) REVERT: Q 86 VAL cc_start: 0.4146 (OUTLIER) cc_final: 0.3861 (t) REVERT: Q 182 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8505 (mmtt) REVERT: Q 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8659 (mtm) REVERT: R 10 MET cc_start: 0.6565 (mmt) cc_final: 0.6237 (mmt) REVERT: R 75 GLU cc_start: 0.7277 (tm-30) cc_final: 0.6921 (tm-30) REVERT: R 83 LEU cc_start: 0.5689 (OUTLIER) cc_final: 0.5409 (tm) REVERT: R 170 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8440 (ttpt) REVERT: S 86 VAL cc_start: 0.4602 (OUTLIER) cc_final: 0.4058 (t) REVERT: T 83 LEU cc_start: 0.5819 (OUTLIER) cc_final: 0.5454 (tm) REVERT: T 86 VAL cc_start: 0.4296 (OUTLIER) cc_final: 0.3917 (t) REVERT: T 96 MET cc_start: 0.3712 (OUTLIER) cc_final: 0.2804 (ptt) REVERT: T 109 SER cc_start: 0.5049 (OUTLIER) cc_final: 0.4638 (t) REVERT: T 197 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.7282 (m-30) REVERT: U 55 MET cc_start: 0.9078 (mtp) cc_final: 0.8448 (mtp) REVERT: U 71 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7705 (mt-10) REVERT: U 75 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7256 (tm-30) REVERT: U 86 VAL cc_start: 0.4784 (OUTLIER) cc_final: 0.4191 (t) REVERT: U 109 SER cc_start: 0.4866 (OUTLIER) cc_final: 0.4457 (t) REVERT: U 118 MET cc_start: 0.4584 (OUTLIER) cc_final: 0.4323 (ttp) REVERT: V 83 LEU cc_start: 0.6062 (OUTLIER) cc_final: 0.5793 (tm) REVERT: V 86 VAL cc_start: 0.4148 (OUTLIER) cc_final: 0.3861 (t) REVERT: V 182 LYS cc_start: 0.8721 (mmtt) cc_final: 0.8506 (mmtt) REVERT: V 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8564 (mtm) REVERT: W 10 MET cc_start: 0.6495 (mmt) cc_final: 0.6136 (mmt) REVERT: W 75 GLU cc_start: 0.7274 (tm-30) cc_final: 0.6918 (tm-30) REVERT: W 83 LEU cc_start: 0.5668 (OUTLIER) cc_final: 0.5387 (tm) REVERT: W 170 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8444 (ttpt) REVERT: X 53 ASN cc_start: 0.8408 (m-40) cc_final: 0.8126 (m110) REVERT: X 86 VAL cc_start: 0.4612 (OUTLIER) cc_final: 0.4067 (t) REVERT: X 109 SER cc_start: 0.4676 (OUTLIER) cc_final: 0.4464 (t) REVERT: Y 83 LEU cc_start: 0.5829 (OUTLIER) cc_final: 0.5466 (tm) REVERT: Y 86 VAL cc_start: 0.4296 (OUTLIER) cc_final: 0.3920 (t) REVERT: Y 109 SER cc_start: 0.5041 (OUTLIER) cc_final: 0.4648 (t) REVERT: Y 197 ASP cc_start: 0.7755 (OUTLIER) cc_final: 0.7280 (m-30) REVERT: Z 55 MET cc_start: 0.9091 (mtp) cc_final: 0.8486 (mtp) REVERT: Z 71 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7701 (mt-10) REVERT: Z 75 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7252 (tm-30) REVERT: Z 86 VAL cc_start: 0.4774 (OUTLIER) cc_final: 0.4186 (t) REVERT: Z 109 SER cc_start: 0.4868 (OUTLIER) cc_final: 0.4472 (t) REVERT: Z 118 MET cc_start: 0.4590 (OUTLIER) cc_final: 0.4352 (ttp) REVERT: 0 83 LEU cc_start: 0.6057 (OUTLIER) cc_final: 0.5789 (tm) REVERT: 0 86 VAL cc_start: 0.4151 (OUTLIER) cc_final: 0.3864 (t) REVERT: 0 109 SER cc_start: 0.4989 (OUTLIER) cc_final: 0.4779 (t) REVERT: 0 182 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8514 (mmtt) REVERT: 0 214 MET cc_start: 0.8885 (mtm) cc_final: 0.8568 (mtm) REVERT: 1 10 MET cc_start: 0.6551 (mmt) cc_final: 0.6194 (mmt) REVERT: 1 75 GLU cc_start: 0.7279 (tm-30) cc_final: 0.6913 (tm-30) REVERT: 1 83 LEU cc_start: 0.5676 (OUTLIER) cc_final: 0.5393 (tm) REVERT: 1 170 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: 2 53 ASN cc_start: 0.8414 (m-40) cc_final: 0.8125 (m110) REVERT: 2 86 VAL cc_start: 0.4598 (OUTLIER) cc_final: 0.4055 (t) REVERT: 2 109 SER cc_start: 0.4674 (OUTLIER) cc_final: 0.4451 (t) REVERT: 3 83 LEU cc_start: 0.5820 (OUTLIER) cc_final: 0.5451 (tm) REVERT: 3 86 VAL cc_start: 0.4303 (OUTLIER) cc_final: 0.3926 (t) REVERT: 3 96 MET cc_start: 0.3720 (OUTLIER) cc_final: 0.2816 (ptt) REVERT: 3 109 SER cc_start: 0.5013 (OUTLIER) cc_final: 0.4604 (t) REVERT: 3 197 ASP cc_start: 0.7767 (OUTLIER) cc_final: 0.7283 (m-30) REVERT: 4 55 MET cc_start: 0.9073 (mtp) cc_final: 0.8467 (mtp) REVERT: 4 71 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7702 (mt-10) REVERT: 4 75 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7246 (tm-30) REVERT: 4 86 VAL cc_start: 0.4784 (OUTLIER) cc_final: 0.4196 (t) REVERT: 4 109 SER cc_start: 0.4697 (OUTLIER) cc_final: 0.4305 (t) REVERT: 4 118 MET cc_start: 0.4576 (OUTLIER) cc_final: 0.4345 (ttp) REVERT: 5 83 LEU cc_start: 0.6048 (OUTLIER) cc_final: 0.5788 (tm) REVERT: 5 86 VAL cc_start: 0.4149 (OUTLIER) cc_final: 0.3862 (t) REVERT: 5 182 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8510 (mmtt) REVERT: 5 214 MET cc_start: 0.8884 (mtm) cc_final: 0.8566 (mtm) REVERT: 6 75 GLU cc_start: 0.7273 (tm-30) cc_final: 0.6922 (tm-30) REVERT: 6 83 LEU cc_start: 0.5688 (OUTLIER) cc_final: 0.5396 (tm) REVERT: 6 170 LYS cc_start: 0.8670 (OUTLIER) cc_final: 0.8434 (ttpt) REVERT: 7 53 ASN cc_start: 0.8415 (m-40) cc_final: 0.8133 (m110) REVERT: 7 86 VAL cc_start: 0.4611 (OUTLIER) cc_final: 0.4068 (t) REVERT: 8 83 LEU cc_start: 0.5828 (OUTLIER) cc_final: 0.5459 (tm) REVERT: 8 86 VAL cc_start: 0.4295 (OUTLIER) cc_final: 0.3917 (t) REVERT: 8 96 MET cc_start: 0.3741 (OUTLIER) cc_final: 0.2838 (ptt) REVERT: 8 109 SER cc_start: 0.5025 (OUTLIER) cc_final: 0.4631 (t) REVERT: 8 197 ASP cc_start: 0.7764 (OUTLIER) cc_final: 0.7280 (m-30) REVERT: 9 55 MET cc_start: 0.9022 (mtp) cc_final: 0.8407 (mtp) REVERT: 9 71 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7692 (mt-10) REVERT: 9 75 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7245 (tm-30) REVERT: 9 86 VAL cc_start: 0.4779 (OUTLIER) cc_final: 0.4188 (t) REVERT: 9 109 SER cc_start: 0.4876 (OUTLIER) cc_final: 0.4472 (t) REVERT: 9 118 MET cc_start: 0.4579 (OUTLIER) cc_final: 0.4338 (ttp) REVERT: a 83 LEU cc_start: 0.6063 (OUTLIER) cc_final: 0.5798 (tm) REVERT: a 86 VAL cc_start: 0.4144 (OUTLIER) cc_final: 0.3858 (t) REVERT: a 182 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8504 (mmtt) REVERT: a 214 MET cc_start: 0.8883 (mtm) cc_final: 0.8551 (mtm) REVERT: b 10 MET cc_start: 0.6565 (mmt) cc_final: 0.6235 (mmt) REVERT: b 75 GLU cc_start: 0.7273 (tm-30) cc_final: 0.6913 (tm-30) REVERT: b 83 LEU cc_start: 0.5687 (OUTLIER) cc_final: 0.5406 (tm) REVERT: b 170 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: c 53 ASN cc_start: 0.8432 (m-40) cc_final: 0.8139 (m110) REVERT: c 86 VAL cc_start: 0.4600 (OUTLIER) cc_final: 0.4058 (t) REVERT: d 83 LEU cc_start: 0.5821 (OUTLIER) cc_final: 0.5456 (tm) REVERT: d 86 VAL cc_start: 0.4297 (OUTLIER) cc_final: 0.3920 (t) REVERT: d 109 SER cc_start: 0.5038 (OUTLIER) cc_final: 0.4654 (t) REVERT: d 197 ASP cc_start: 0.7772 (OUTLIER) cc_final: 0.7281 (m-30) REVERT: e 55 MET cc_start: 0.9076 (mtp) cc_final: 0.8455 (mtp) REVERT: e 71 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7691 (mt-10) REVERT: e 75 GLU cc_start: 0.7515 (tm-30) cc_final: 0.7256 (tm-30) REVERT: e 86 VAL cc_start: 0.4785 (OUTLIER) cc_final: 0.4195 (t) REVERT: e 109 SER cc_start: 0.4678 (OUTLIER) cc_final: 0.4281 (t) REVERT: e 118 MET cc_start: 0.4575 (OUTLIER) cc_final: 0.4331 (ttp) REVERT: f 83 LEU cc_start: 0.6066 (OUTLIER) cc_final: 0.5790 (tm) REVERT: f 86 VAL cc_start: 0.4148 (OUTLIER) cc_final: 0.3861 (t) REVERT: f 182 LYS cc_start: 0.8723 (mmtt) cc_final: 0.8507 (mmtt) REVERT: f 214 MET cc_start: 0.8880 (mtm) cc_final: 0.8564 (mtm) REVERT: g 10 MET cc_start: 0.6501 (mmt) cc_final: 0.6148 (mmt) REVERT: g 75 GLU cc_start: 0.7274 (tm-30) cc_final: 0.6920 (tm-30) REVERT: g 83 LEU cc_start: 0.5674 (OUTLIER) cc_final: 0.5387 (tm) REVERT: g 170 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8446 (ttpt) REVERT: h 53 ASN cc_start: 0.8420 (m-40) cc_final: 0.8118 (m110) REVERT: h 86 VAL cc_start: 0.4612 (OUTLIER) cc_final: 0.4068 (t) REVERT: h 109 SER cc_start: 0.4674 (OUTLIER) cc_final: 0.4455 (t) REVERT: i 83 LEU cc_start: 0.5836 (OUTLIER) cc_final: 0.5475 (tm) REVERT: i 86 VAL cc_start: 0.4295 (OUTLIER) cc_final: 0.3915 (t) REVERT: i 96 MET cc_start: 0.3707 (OUTLIER) cc_final: 0.2793 (ptt) REVERT: i 109 SER cc_start: 0.5032 (OUTLIER) cc_final: 0.4641 (t) REVERT: i 197 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.7282 (m-30) REVERT: j 55 MET cc_start: 0.9085 (mtp) cc_final: 0.8480 (mtp) REVERT: j 71 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7700 (mt-10) REVERT: j 75 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7248 (tm-30) REVERT: j 86 VAL cc_start: 0.4776 (OUTLIER) cc_final: 0.4187 (t) REVERT: j 109 SER cc_start: 0.4862 (OUTLIER) cc_final: 0.4461 (t) REVERT: j 118 MET cc_start: 0.4570 (OUTLIER) cc_final: 0.4340 (ttp) REVERT: k 83 LEU cc_start: 0.6067 (OUTLIER) cc_final: 0.5795 (tm) REVERT: k 86 VAL cc_start: 0.4150 (OUTLIER) cc_final: 0.3865 (t) REVERT: k 109 SER cc_start: 0.5007 (OUTLIER) cc_final: 0.4795 (t) REVERT: k 182 LYS cc_start: 0.8725 (mmtt) cc_final: 0.8507 (mmtt) REVERT: k 214 MET cc_start: 0.8883 (mtm) cc_final: 0.8665 (mtm) REVERT: l 10 MET cc_start: 0.6522 (mmt) cc_final: 0.6182 (mmt) REVERT: l 75 GLU cc_start: 0.7280 (tm-30) cc_final: 0.6921 (tm-30) REVERT: l 83 LEU cc_start: 0.5674 (OUTLIER) cc_final: 0.5385 (tm) REVERT: l 170 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8444 (ttpt) REVERT: m 86 VAL cc_start: 0.4601 (OUTLIER) cc_final: 0.4051 (t) REVERT: m 109 SER cc_start: 0.4682 (OUTLIER) cc_final: 0.4461 (t) REVERT: n 83 LEU cc_start: 0.5810 (OUTLIER) cc_final: 0.5454 (tm) REVERT: n 86 VAL cc_start: 0.4299 (OUTLIER) cc_final: 0.3920 (t) REVERT: n 109 SER cc_start: 0.5015 (OUTLIER) cc_final: 0.4615 (t) REVERT: n 197 ASP cc_start: 0.7767 (OUTLIER) cc_final: 0.7274 (m-30) REVERT: o 55 MET cc_start: 0.9073 (mtp) cc_final: 0.8465 (mtp) REVERT: o 71 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7700 (mt-10) REVERT: o 75 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7248 (tm-30) REVERT: o 86 VAL cc_start: 0.4787 (OUTLIER) cc_final: 0.4202 (t) REVERT: o 109 SER cc_start: 0.4695 (OUTLIER) cc_final: 0.4304 (t) REVERT: o 118 MET cc_start: 0.4581 (OUTLIER) cc_final: 0.4349 (ttp) REVERT: p 83 LEU cc_start: 0.6051 (OUTLIER) cc_final: 0.5788 (tm) REVERT: p 86 VAL cc_start: 0.4149 (OUTLIER) cc_final: 0.3864 (t) REVERT: p 182 LYS cc_start: 0.8725 (mmtt) cc_final: 0.8511 (mmtt) REVERT: p 214 MET cc_start: 0.8881 (mtm) cc_final: 0.8561 (mtm) REVERT: q 75 GLU cc_start: 0.7278 (tm-30) cc_final: 0.6921 (tm-30) REVERT: q 83 LEU cc_start: 0.5688 (OUTLIER) cc_final: 0.5396 (tm) REVERT: q 170 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8433 (ttpt) REVERT: r 53 ASN cc_start: 0.8416 (m-40) cc_final: 0.8135 (m110) REVERT: r 86 VAL cc_start: 0.4610 (OUTLIER) cc_final: 0.4068 (t) REVERT: s 83 LEU cc_start: 0.5826 (OUTLIER) cc_final: 0.5456 (tm) REVERT: s 86 VAL cc_start: 0.4298 (OUTLIER) cc_final: 0.3921 (t) REVERT: s 109 SER cc_start: 0.5025 (OUTLIER) cc_final: 0.4630 (t) REVERT: s 197 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7278 (m-30) REVERT: t 55 MET cc_start: 0.9023 (mtp) cc_final: 0.8410 (mtp) REVERT: t 71 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7691 (mt-10) REVERT: t 75 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7247 (tm-30) REVERT: t 86 VAL cc_start: 0.4780 (OUTLIER) cc_final: 0.4189 (t) REVERT: t 109 SER cc_start: 0.4687 (OUTLIER) cc_final: 0.4294 (t) REVERT: t 118 MET cc_start: 0.4569 (OUTLIER) cc_final: 0.4341 (ttp) REVERT: u 83 LEU cc_start: 0.6061 (OUTLIER) cc_final: 0.5795 (tm) REVERT: u 86 VAL cc_start: 0.4146 (OUTLIER) cc_final: 0.3857 (t) REVERT: u 182 LYS cc_start: 0.8726 (mmtt) cc_final: 0.8510 (mmtt) REVERT: u 214 MET cc_start: 0.8880 (mtm) cc_final: 0.8566 (mtm) REVERT: v 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6160 (mmt) REVERT: v 75 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6915 (tm-30) REVERT: v 83 LEU cc_start: 0.5696 (OUTLIER) cc_final: 0.5404 (tm) REVERT: v 170 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8440 (ttpt) REVERT: w 86 VAL cc_start: 0.4605 (OUTLIER) cc_final: 0.4062 (t) REVERT: x 83 LEU cc_start: 0.5818 (OUTLIER) cc_final: 0.5461 (tm) REVERT: x 86 VAL cc_start: 0.4296 (OUTLIER) cc_final: 0.3915 (t) REVERT: x 109 SER cc_start: 0.5041 (OUTLIER) cc_final: 0.4662 (t) REVERT: x 197 ASP cc_start: 0.7772 (OUTLIER) cc_final: 0.7281 (m-30) outliers start: 387 outliers final: 169 residues processed: 1754 average time/residue: 2.1249 time to fit residues: 4857.1618 Evaluate side-chains 1812 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1484 time to evaluate : 11.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 109 SER Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 166 ASP Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain A residue 197 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 96 MET Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 170 LYS 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 D residue 109 SER Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 109 SER Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain F residue 197 ASP Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 18 ARG Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 109 SER Chi-restraints excluded: chain H residue 2 ILE 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 H residue 170 LYS Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 109 SER Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 2 ILE 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 109 SER Chi-restraints excluded: chain J residue 148 THR Chi-restraints excluded: chain J residue 197 ASP Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 109 SER Chi-restraints excluded: chain K residue 118 MET Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 197 ASP Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 18 ARG Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 2 ILE 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 109 SER Chi-restraints excluded: chain O residue 148 THR Chi-restraints excluded: chain O residue 197 ASP Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 109 SER Chi-restraints excluded: chain P residue 118 MET Chi-restraints excluded: chain P residue 166 ASP Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain P residue 197 ASP Chi-restraints excluded: chain Q residue 2 ILE Chi-restraints excluded: chain Q residue 18 ARG 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 96 MET Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 18 ARG Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 2 ILE 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 109 SER Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 197 ASP Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 109 SER Chi-restraints excluded: chain U residue 118 MET Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain U residue 197 ASP Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 96 MET Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 170 LYS 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 X residue 109 SER Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 118 MET Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain Z residue 197 ASP Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 15 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 96 MET Chi-restraints excluded: chain 0 residue 109 SER Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 166 ASP Chi-restraints excluded: chain 1 residue 170 LYS 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 2 residue 109 SER Chi-restraints excluded: chain 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 96 MET Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR Chi-restraints excluded: chain 3 residue 197 ASP Chi-restraints excluded: chain 4 residue 86 VAL Chi-restraints excluded: chain 4 residue 109 SER Chi-restraints excluded: chain 4 residue 118 MET Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 4 residue 197 ASP Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 96 MET Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 170 LYS Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 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 109 SER Chi-restraints excluded: chain 8 residue 148 THR Chi-restraints excluded: chain 8 residue 197 ASP Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 109 SER Chi-restraints excluded: chain 9 residue 118 MET Chi-restraints excluded: chain 9 residue 166 ASP Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain 9 residue 197 ASP Chi-restraints excluded: chain a residue 2 ILE Chi-restraints excluded: chain a residue 18 ARG 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 96 MET Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 18 ARG Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 109 SER Chi-restraints excluded: chain e residue 118 MET Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain f residue 2 ILE 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 g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 170 LYS 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 h residue 109 SER Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 96 MET Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain j residue 166 ASP Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain k residue 2 ILE 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 109 SER Chi-restraints excluded: chain l residue 2 ILE Chi-restraints excluded: chain l residue 18 ARG 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 170 LYS Chi-restraints excluded: chain m residue 2 ILE Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 109 SER Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain n residue 2 ILE 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 n residue 148 THR Chi-restraints excluded: chain n residue 197 ASP Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 109 SER Chi-restraints excluded: chain o residue 118 MET Chi-restraints excluded: chain o residue 166 ASP Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain o residue 197 ASP Chi-restraints excluded: chain p residue 2 ILE 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 q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR Chi-restraints excluded: chain s residue 197 ASP Chi-restraints excluded: chain t residue 86 VAL Chi-restraints excluded: chain t residue 109 SER Chi-restraints excluded: chain t residue 118 MET Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain t residue 197 ASP Chi-restraints excluded: chain u residue 2 ILE 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 v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 18 ARG Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 0.9980 chunk 1218 optimal weight: 6.9990 chunk 1112 optimal weight: 0.9980 chunk 1185 optimal weight: 0.9980 chunk 713 optimal weight: 20.0000 chunk 516 optimal weight: 10.0000 chunk 930 optimal weight: 6.9990 chunk 363 optimal weight: 9.9990 chunk 1071 optimal weight: 8.9990 chunk 1121 optimal weight: 0.3980 chunk 1181 optimal weight: 0.1980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 13 GLN ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 13 GLN ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 13 GLN ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.4057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.037 1.051 110280 Z= 2.431 Angle : 3.409 67.955 151440 Z= 1.163 Chirality : 0.292 4.869 16920 Planarity : 0.011 0.385 18840 Dihedral : 31.601 179.950 19200 Min Nonbonded Distance : 1.432 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 3.15 % Allowed : 14.56 % Favored : 82.30 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.88 (0.07), residues: 13140 helix: 1.78 (0.05), residues: 9000 sheet: 0.45 (0.23), residues: 540 loop : 0.14 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP E 117 HIS 0.004 0.000 HIS V 12 PHE 0.008 0.002 PHE c 40 TYR 0.009 0.001 TYR X 169 ARG 0.029 0.001 ARG u 18 *********************** 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 1922 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1567 time to evaluate : 8.992 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 55 MET cc_start: 0.9033 (mtp) cc_final: 0.8476 (mtp) REVERT: A 71 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7591 (mt-10) REVERT: A 75 GLU cc_start: 0.7501 (tm-30) cc_final: 0.7254 (tm-30) REVERT: A 86 VAL cc_start: 0.4904 (OUTLIER) cc_final: 0.4325 (t) REVERT: A 109 SER cc_start: 0.4871 (OUTLIER) cc_final: 0.4501 (t) REVERT: B 83 LEU cc_start: 0.5979 (OUTLIER) cc_final: 0.5711 (tm) REVERT: B 86 VAL cc_start: 0.4151 (OUTLIER) cc_final: 0.3865 (t) REVERT: B 182 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8480 (mmtt) REVERT: B 214 MET cc_start: 0.8906 (mtm) cc_final: 0.8571 (mtm) REVERT: C 10 MET cc_start: 0.6502 (mmt) cc_final: 0.6154 (mmt) REVERT: C 75 GLU cc_start: 0.7156 (tm-30) cc_final: 0.6905 (tm-30) REVERT: C 83 LEU cc_start: 0.5665 (OUTLIER) cc_final: 0.5379 (tm) REVERT: C 170 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.8379 (ttpt) REVERT: D 53 ASN cc_start: 0.8266 (m-40) cc_final: 0.8003 (m110) REVERT: D 86 VAL cc_start: 0.4672 (OUTLIER) cc_final: 0.4124 (t) REVERT: E 83 LEU cc_start: 0.5845 (OUTLIER) cc_final: 0.5518 (tm) REVERT: E 86 VAL cc_start: 0.4324 (OUTLIER) cc_final: 0.3943 (t) REVERT: E 197 ASP cc_start: 0.7669 (OUTLIER) cc_final: 0.7183 (m-30) REVERT: F 55 MET cc_start: 0.9061 (mtp) cc_final: 0.8500 (mtp) REVERT: F 71 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7601 (mt-10) REVERT: F 75 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7248 (tm-30) REVERT: F 86 VAL cc_start: 0.4860 (OUTLIER) cc_final: 0.4265 (t) REVERT: F 109 SER cc_start: 0.4873 (OUTLIER) cc_final: 0.4509 (t) REVERT: F 118 MET cc_start: 0.4579 (OUTLIER) cc_final: 0.4341 (ttp) REVERT: G 83 LEU cc_start: 0.5984 (OUTLIER) cc_final: 0.5724 (tm) REVERT: G 86 VAL cc_start: 0.4157 (OUTLIER) cc_final: 0.3869 (t) REVERT: G 182 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8483 (mmtt) REVERT: G 214 MET cc_start: 0.8905 (mtm) cc_final: 0.8561 (mtm) REVERT: H 10 MET cc_start: 0.6535 (mmt) cc_final: 0.6163 (mmt) REVERT: H 75 GLU cc_start: 0.7154 (tm-30) cc_final: 0.6899 (tm-30) REVERT: H 83 LEU cc_start: 0.5668 (OUTLIER) cc_final: 0.5374 (tm) REVERT: H 170 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8376 (ttpt) REVERT: I 53 ASN cc_start: 0.8288 (m-40) cc_final: 0.8028 (m110) REVERT: I 86 VAL cc_start: 0.4654 (OUTLIER) cc_final: 0.4106 (t) REVERT: J 83 LEU cc_start: 0.5835 (OUTLIER) cc_final: 0.5496 (tm) REVERT: J 86 VAL cc_start: 0.4332 (OUTLIER) cc_final: 0.3957 (t) REVERT: J 197 ASP cc_start: 0.7679 (OUTLIER) cc_final: 0.7187 (m-30) REVERT: K 55 MET cc_start: 0.9034 (mtp) cc_final: 0.8438 (mtp) REVERT: K 71 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7604 (mt-10) REVERT: K 75 GLU cc_start: 0.7498 (tm-30) cc_final: 0.7250 (tm-30) REVERT: K 86 VAL cc_start: 0.4900 (OUTLIER) cc_final: 0.4326 (t) REVERT: K 109 SER cc_start: 0.4892 (OUTLIER) cc_final: 0.4528 (t) REVERT: L 83 LEU cc_start: 0.6048 (OUTLIER) cc_final: 0.5784 (tm) REVERT: L 86 VAL cc_start: 0.4153 (OUTLIER) cc_final: 0.3872 (t) REVERT: L 182 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8481 (mmtt) REVERT: L 214 MET cc_start: 0.8900 (mtm) cc_final: 0.8565 (mtm) REVERT: M 75 GLU cc_start: 0.7150 (tm-30) cc_final: 0.6900 (tm-30) REVERT: M 83 LEU cc_start: 0.5673 (OUTLIER) cc_final: 0.5380 (tm) REVERT: M 170 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8368 (ttpt) REVERT: N 53 ASN cc_start: 0.8259 (m-40) cc_final: 0.7997 (m110) REVERT: N 86 VAL cc_start: 0.4662 (OUTLIER) cc_final: 0.4113 (t) REVERT: O 83 LEU cc_start: 0.5828 (OUTLIER) cc_final: 0.5509 (tm) REVERT: O 86 VAL cc_start: 0.4326 (OUTLIER) cc_final: 0.3952 (t) REVERT: O 197 ASP cc_start: 0.7668 (OUTLIER) cc_final: 0.7179 (m-30) REVERT: P 25 LYS cc_start: 0.6580 (mtpt) cc_final: 0.6305 (mtpm) REVERT: P 55 MET cc_start: 0.8968 (mtp) cc_final: 0.8357 (mtp) REVERT: P 71 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7589 (mt-10) REVERT: P 75 GLU cc_start: 0.7495 (tm-30) cc_final: 0.7248 (tm-30) REVERT: P 86 VAL cc_start: 0.4897 (OUTLIER) cc_final: 0.4315 (t) REVERT: P 109 SER cc_start: 0.4889 (OUTLIER) cc_final: 0.4509 (t) REVERT: Q 83 LEU cc_start: 0.6064 (OUTLIER) cc_final: 0.5813 (tm) REVERT: Q 86 VAL cc_start: 0.4153 (OUTLIER) cc_final: 0.3865 (t) REVERT: Q 182 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8478 (mmtt) REVERT: Q 214 MET cc_start: 0.8905 (mtm) cc_final: 0.8569 (mtm) REVERT: R 10 MET cc_start: 0.6551 (mmt) cc_final: 0.6188 (mmt) REVERT: R 75 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6900 (tm-30) REVERT: R 83 LEU cc_start: 0.5672 (OUTLIER) cc_final: 0.5379 (tm) REVERT: R 170 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8374 (ttpt) REVERT: S 53 ASN cc_start: 0.8263 (m-40) cc_final: 0.7997 (m110) REVERT: S 86 VAL cc_start: 0.4661 (OUTLIER) cc_final: 0.4109 (t) REVERT: T 83 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.5515 (tm) REVERT: T 86 VAL cc_start: 0.4324 (OUTLIER) cc_final: 0.3948 (t) REVERT: T 197 ASP cc_start: 0.7713 (OUTLIER) cc_final: 0.7225 (m-30) REVERT: U 55 MET cc_start: 0.9027 (mtp) cc_final: 0.8462 (mtp) REVERT: U 71 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7596 (mt-10) REVERT: U 75 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7256 (tm-30) REVERT: U 86 VAL cc_start: 0.4901 (OUTLIER) cc_final: 0.4321 (t) REVERT: U 109 SER cc_start: 0.4878 (OUTLIER) cc_final: 0.4504 (t) REVERT: V 83 LEU cc_start: 0.5994 (OUTLIER) cc_final: 0.5742 (tm) REVERT: V 86 VAL cc_start: 0.4147 (OUTLIER) cc_final: 0.3861 (t) REVERT: V 182 LYS cc_start: 0.8701 (mmtt) cc_final: 0.8484 (mmtt) REVERT: V 214 MET cc_start: 0.8900 (mtm) cc_final: 0.8559 (mtm) REVERT: W 10 MET cc_start: 0.6479 (mmt) cc_final: 0.6132 (mmt) REVERT: W 75 GLU cc_start: 0.7154 (tm-30) cc_final: 0.6909 (tm-30) REVERT: W 83 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5367 (tm) REVERT: X 53 ASN cc_start: 0.8258 (m-40) cc_final: 0.7999 (m110) REVERT: X 86 VAL cc_start: 0.4672 (OUTLIER) cc_final: 0.4127 (t) REVERT: Y 83 LEU cc_start: 0.5843 (OUTLIER) cc_final: 0.5514 (tm) REVERT: Y 86 VAL cc_start: 0.4323 (OUTLIER) cc_final: 0.3945 (t) REVERT: Y 197 ASP cc_start: 0.7674 (OUTLIER) cc_final: 0.7184 (m-30) REVERT: Z 55 MET cc_start: 0.9058 (mtp) cc_final: 0.8472 (mtp) REVERT: Z 71 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7594 (mt-10) REVERT: Z 75 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7255 (tm-30) REVERT: Z 86 VAL cc_start: 0.4897 (OUTLIER) cc_final: 0.4317 (t) REVERT: Z 109 SER cc_start: 0.4885 (OUTLIER) cc_final: 0.4517 (t) REVERT: 0 83 LEU cc_start: 0.5984 (OUTLIER) cc_final: 0.5722 (tm) REVERT: 0 86 VAL cc_start: 0.4162 (OUTLIER) cc_final: 0.3873 (t) REVERT: 0 182 LYS cc_start: 0.8709 (mmtt) cc_final: 0.8488 (mmtt) REVERT: 0 214 MET cc_start: 0.8906 (mtm) cc_final: 0.8566 (mtm) REVERT: 1 10 MET cc_start: 0.6513 (mmt) cc_final: 0.6157 (mmt) REVERT: 1 75 GLU cc_start: 0.7149 (tm-30) cc_final: 0.6896 (tm-30) REVERT: 1 83 LEU cc_start: 0.5660 (OUTLIER) cc_final: 0.5369 (tm) REVERT: 1 170 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8375 (ttpt) REVERT: 2 53 ASN cc_start: 0.8288 (m-40) cc_final: 0.8022 (m110) REVERT: 2 86 VAL cc_start: 0.4656 (OUTLIER) cc_final: 0.4104 (t) REVERT: 3 83 LEU cc_start: 0.5830 (OUTLIER) cc_final: 0.5500 (tm) REVERT: 3 86 VAL cc_start: 0.4331 (OUTLIER) cc_final: 0.3955 (t) REVERT: 3 197 ASP cc_start: 0.7662 (OUTLIER) cc_final: 0.7174 (m-30) REVERT: 4 55 MET cc_start: 0.9031 (mtp) cc_final: 0.8446 (mtp) REVERT: 4 71 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7603 (mt-10) REVERT: 4 75 GLU cc_start: 0.7492 (tm-30) cc_final: 0.7243 (tm-30) REVERT: 4 86 VAL cc_start: 0.4900 (OUTLIER) cc_final: 0.4326 (t) REVERT: 4 109 SER cc_start: 0.4894 (OUTLIER) cc_final: 0.4528 (t) REVERT: 5 83 LEU cc_start: 0.6049 (OUTLIER) cc_final: 0.5785 (tm) REVERT: 5 86 VAL cc_start: 0.4153 (OUTLIER) cc_final: 0.3872 (t) REVERT: 5 182 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8480 (mmtt) REVERT: 5 214 MET cc_start: 0.8902 (mtm) cc_final: 0.8560 (mtm) REVERT: 6 75 GLU cc_start: 0.7216 (tm-30) cc_final: 0.6939 (tm-30) REVERT: 6 83 LEU cc_start: 0.5667 (OUTLIER) cc_final: 0.5376 (tm) REVERT: 7 53 ASN cc_start: 0.8265 (m-40) cc_final: 0.8004 (m110) REVERT: 7 86 VAL cc_start: 0.4660 (OUTLIER) cc_final: 0.4114 (t) REVERT: 8 83 LEU cc_start: 0.5831 (OUTLIER) cc_final: 0.5511 (tm) REVERT: 8 86 VAL cc_start: 0.4324 (OUTLIER) cc_final: 0.3952 (t) REVERT: 8 197 ASP cc_start: 0.7671 (OUTLIER) cc_final: 0.7178 (m-30) REVERT: 9 25 LYS cc_start: 0.6593 (mtpt) cc_final: 0.6321 (mtpm) REVERT: 9 55 MET cc_start: 0.8968 (mtp) cc_final: 0.8357 (mtp) REVERT: 9 71 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7593 (mt-10) REVERT: 9 75 GLU cc_start: 0.7494 (tm-30) cc_final: 0.7245 (tm-30) REVERT: 9 86 VAL cc_start: 0.4893 (OUTLIER) cc_final: 0.4315 (t) REVERT: 9 109 SER cc_start: 0.4886 (OUTLIER) cc_final: 0.4507 (t) REVERT: a 83 LEU cc_start: 0.6062 (OUTLIER) cc_final: 0.5810 (tm) REVERT: a 86 VAL cc_start: 0.4149 (OUTLIER) cc_final: 0.3868 (t) REVERT: a 182 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8480 (mmtt) REVERT: a 214 MET cc_start: 0.8904 (mtm) cc_final: 0.8571 (mtm) REVERT: b 10 MET cc_start: 0.6550 (mmt) cc_final: 0.6186 (mmt) REVERT: b 75 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6897 (tm-30) REVERT: b 83 LEU cc_start: 0.5668 (OUTLIER) cc_final: 0.5375 (tm) REVERT: b 170 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8373 (ttpt) REVERT: c 53 ASN cc_start: 0.8265 (m-40) cc_final: 0.7994 (m110) REVERT: c 86 VAL cc_start: 0.4662 (OUTLIER) cc_final: 0.4111 (t) REVERT: d 83 LEU cc_start: 0.5830 (OUTLIER) cc_final: 0.5513 (tm) REVERT: d 86 VAL cc_start: 0.4325 (OUTLIER) cc_final: 0.3946 (t) REVERT: d 109 SER cc_start: 0.5017 (OUTLIER) cc_final: 0.4636 (t) REVERT: d 197 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7225 (m-30) REVERT: e 55 MET cc_start: 0.9032 (mtp) cc_final: 0.8475 (mtp) REVERT: e 71 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7593 (mt-10) REVERT: e 75 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7250 (tm-30) REVERT: e 86 VAL cc_start: 0.4903 (OUTLIER) cc_final: 0.4327 (t) REVERT: e 109 SER cc_start: 0.4866 (OUTLIER) cc_final: 0.4498 (t) REVERT: f 83 LEU cc_start: 0.5980 (OUTLIER) cc_final: 0.5713 (tm) REVERT: f 86 VAL cc_start: 0.4152 (OUTLIER) cc_final: 0.3865 (t) REVERT: f 182 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8482 (mmtt) REVERT: f 214 MET cc_start: 0.8901 (mtm) cc_final: 0.8562 (mtm) REVERT: g 10 MET cc_start: 0.6502 (mmt) cc_final: 0.6154 (mmt) REVERT: g 75 GLU cc_start: 0.7156 (tm-30) cc_final: 0.6905 (tm-30) REVERT: g 83 LEU cc_start: 0.5660 (OUTLIER) cc_final: 0.5378 (tm) REVERT: g 170 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8378 (ttpt) REVERT: h 53 ASN cc_start: 0.8265 (m-40) cc_final: 0.7997 (m110) REVERT: h 86 VAL cc_start: 0.4669 (OUTLIER) cc_final: 0.4120 (t) REVERT: i 83 LEU cc_start: 0.5845 (OUTLIER) cc_final: 0.5519 (tm) REVERT: i 86 VAL cc_start: 0.4326 (OUTLIER) cc_final: 0.3944 (t) REVERT: i 197 ASP cc_start: 0.7710 (OUTLIER) cc_final: 0.7223 (m-30) REVERT: j 55 MET cc_start: 0.9052 (mtp) cc_final: 0.8510 (mtp) REVERT: j 71 GLU cc_start: 0.7830 (mt-10) cc_final: 0.7599 (mt-10) REVERT: j 75 GLU cc_start: 0.7492 (tm-30) cc_final: 0.7246 (tm-30) REVERT: j 86 VAL cc_start: 0.4896 (OUTLIER) cc_final: 0.4316 (t) REVERT: j 109 SER cc_start: 0.4864 (OUTLIER) cc_final: 0.4505 (t) REVERT: k 83 LEU cc_start: 0.6000 (OUTLIER) cc_final: 0.5733 (tm) REVERT: k 86 VAL cc_start: 0.4159 (OUTLIER) cc_final: 0.3870 (t) REVERT: k 182 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8481 (mmtt) REVERT: k 214 MET cc_start: 0.8905 (mtm) cc_final: 0.8703 (mtm) REVERT: l 10 MET cc_start: 0.6521 (mmt) cc_final: 0.6166 (mmt) REVERT: l 75 GLU cc_start: 0.7154 (tm-30) cc_final: 0.6899 (tm-30) REVERT: l 83 LEU cc_start: 0.5653 (OUTLIER) cc_final: 0.5364 (tm) REVERT: l 170 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8377 (ttpt) REVERT: m 53 ASN cc_start: 0.8385 (m-40) cc_final: 0.8105 (m110) REVERT: m 86 VAL cc_start: 0.4655 (OUTLIER) cc_final: 0.4107 (t) REVERT: n 83 LEU cc_start: 0.5825 (OUTLIER) cc_final: 0.5496 (tm) REVERT: n 86 VAL cc_start: 0.4329 (OUTLIER) cc_final: 0.3953 (t) REVERT: n 197 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7184 (m-30) REVERT: o 55 MET cc_start: 0.9028 (mtp) cc_final: 0.8443 (mtp) REVERT: o 71 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7599 (mt-10) REVERT: o 75 GLU cc_start: 0.7492 (tm-30) cc_final: 0.7248 (tm-30) REVERT: o 86 VAL cc_start: 0.4906 (OUTLIER) cc_final: 0.4332 (t) REVERT: o 109 SER cc_start: 0.4894 (OUTLIER) cc_final: 0.4527 (t) REVERT: p 83 LEU cc_start: 0.6044 (OUTLIER) cc_final: 0.5785 (tm) REVERT: p 86 VAL cc_start: 0.4154 (OUTLIER) cc_final: 0.3868 (t) REVERT: p 182 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8479 (mmtt) REVERT: p 214 MET cc_start: 0.8901 (mtm) cc_final: 0.8561 (mtm) REVERT: q 75 GLU cc_start: 0.7157 (tm-30) cc_final: 0.6902 (tm-30) REVERT: q 83 LEU cc_start: 0.5667 (OUTLIER) cc_final: 0.5379 (tm) REVERT: q 170 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8368 (ttpt) REVERT: r 53 ASN cc_start: 0.8261 (m-40) cc_final: 0.8003 (m110) REVERT: r 86 VAL cc_start: 0.4660 (OUTLIER) cc_final: 0.4108 (t) REVERT: s 83 LEU cc_start: 0.5831 (OUTLIER) cc_final: 0.5515 (tm) REVERT: s 86 VAL cc_start: 0.4328 (OUTLIER) cc_final: 0.3952 (t) REVERT: s 197 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7179 (m-30) REVERT: t 25 LYS cc_start: 0.6558 (mtpt) cc_final: 0.6303 (mtpm) REVERT: t 55 MET cc_start: 0.8970 (mtp) cc_final: 0.8358 (mtp) REVERT: t 71 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7590 (mt-10) REVERT: t 75 GLU cc_start: 0.7497 (tm-30) cc_final: 0.7250 (tm-30) REVERT: t 86 VAL cc_start: 0.4895 (OUTLIER) cc_final: 0.4319 (t) REVERT: t 109 SER cc_start: 0.4884 (OUTLIER) cc_final: 0.4516 (t) REVERT: u 83 LEU cc_start: 0.6056 (OUTLIER) cc_final: 0.5803 (tm) REVERT: u 86 VAL cc_start: 0.4153 (OUTLIER) cc_final: 0.3869 (t) REVERT: u 182 LYS cc_start: 0.8705 (mmtt) cc_final: 0.8482 (mmtt) REVERT: u 214 MET cc_start: 0.8905 (mtm) cc_final: 0.8564 (mtm) REVERT: v 75 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6899 (tm-30) REVERT: v 83 LEU cc_start: 0.5676 (OUTLIER) cc_final: 0.5375 (tm) REVERT: v 86 VAL cc_start: 0.4116 (OUTLIER) cc_final: 0.3651 (t) REVERT: v 170 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8376 (ttpt) REVERT: w 53 ASN cc_start: 0.8260 (m-40) cc_final: 0.7988 (m110) REVERT: w 86 VAL cc_start: 0.4666 (OUTLIER) cc_final: 0.4116 (t) REVERT: x 83 LEU cc_start: 0.5834 (OUTLIER) cc_final: 0.5515 (tm) REVERT: x 86 VAL cc_start: 0.4323 (OUTLIER) cc_final: 0.3949 (t) REVERT: x 109 SER cc_start: 0.5015 (OUTLIER) cc_final: 0.4637 (t) REVERT: x 197 ASP cc_start: 0.7685 (OUTLIER) cc_final: 0.7191 (m-30) outliers start: 355 outliers final: 169 residues processed: 1794 average time/residue: 2.1038 time to fit residues: 4937.3735 Evaluate side-chains 1782 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1491 time to evaluate : 8.983 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 96 MET Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 197 ASP Chi-restraints excluded: chain F residue 25 LYS Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 18 ARG Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain H residue 2 ILE 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 H residue 170 LYS Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 2 ILE 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 148 THR 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 109 SER Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain Q residue 2 ILE Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 96 MET Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 18 ARG Chi-restraints excluded: chain S residue 25 LYS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 83 LEU Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 15 ILE Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 96 MET Chi-restraints excluded: chain W residue 2 ILE 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 X residue 86 VAL Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 15 ILE Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 96 MET Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 170 LYS 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 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 96 MET Chi-restraints excluded: chain 3 residue 148 THR 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 109 SER Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 69 LEU Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 96 MET Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 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 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 166 ASP Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain a residue 2 ILE Chi-restraints excluded: chain a residue 25 LYS Chi-restraints excluded: chain a residue 69 LEU 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 b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 18 ARG Chi-restraints excluded: chain c residue 25 LYS Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain f residue 2 ILE 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 g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 170 LYS Chi-restraints excluded: chain h residue 2 ILE Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 18 ARG 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 l residue 2 ILE Chi-restraints excluded: chain l residue 18 ARG 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 170 LYS Chi-restraints excluded: chain m residue 2 ILE Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain n residue 2 ILE Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain n residue 86 VAL Chi-restraints excluded: chain n residue 148 THR 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 109 SER Chi-restraints excluded: chain o residue 166 ASP Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 69 LEU 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 q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain u residue 2 ILE Chi-restraints excluded: chain u residue 69 LEU 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 v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 4.9990 chunk 1253 optimal weight: 3.9990 chunk 765 optimal weight: 2.9990 chunk 594 optimal weight: 0.0050 chunk 871 optimal weight: 3.9990 chunk 1315 optimal weight: 0.6980 chunk 1210 optimal weight: 10.0000 chunk 1047 optimal weight: 0.7980 chunk 108 optimal weight: 5.9990 chunk 808 optimal weight: 1.9990 chunk 642 optimal weight: 4.9990 overall best weight: 1.2998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 0.3959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.037 1.038 110280 Z= 2.432 Angle : 3.419 68.656 151440 Z= 1.174 Chirality : 0.291 4.900 16920 Planarity : 0.011 0.433 18840 Dihedral : 31.648 179.936 19200 Min Nonbonded Distance : 1.424 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 3.02 % Allowed : 14.80 % Favored : 82.18 % Cbeta Deviations : 0.15 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: 1.71 (0.07), residues: 13140 helix: 1.64 (0.05), residues: 9000 sheet: 0.36 (0.23), residues: 540 loop : 0.12 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP d 117 HIS 0.003 0.001 HIS K 12 PHE 0.011 0.002 PHE W 40 TYR 0.009 0.001 TYR m 169 ARG 0.038 0.001 ARG O 18 ********************** 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 1849 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1508 time to evaluate : 9.039 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 55 MET cc_start: 0.9090 (mtp) cc_final: 0.8469 (mtp) REVERT: A 71 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7595 (mt-10) REVERT: A 75 GLU cc_start: 0.7514 (tm-30) cc_final: 0.7254 (tm-30) REVERT: A 86 VAL cc_start: 0.4525 (OUTLIER) cc_final: 0.3954 (t) REVERT: A 109 SER cc_start: 0.4758 (OUTLIER) cc_final: 0.4337 (t) REVERT: B 83 LEU cc_start: 0.6074 (OUTLIER) cc_final: 0.5806 (tm) REVERT: B 86 VAL cc_start: 0.4084 (OUTLIER) cc_final: 0.3802 (t) REVERT: B 182 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8506 (mmtt) REVERT: B 214 MET cc_start: 0.8883 (mtm) cc_final: 0.8663 (mtm) REVERT: C 10 MET cc_start: 0.6495 (mmt) cc_final: 0.6149 (mmt) REVERT: C 75 GLU cc_start: 0.7219 (tm-30) cc_final: 0.6856 (tm-30) REVERT: C 83 LEU cc_start: 0.5677 (OUTLIER) cc_final: 0.5379 (tm) REVERT: C 170 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8443 (ttpt) REVERT: D 53 ASN cc_start: 0.8406 (m-40) cc_final: 0.8141 (m110) REVERT: D 86 VAL cc_start: 0.4541 (OUTLIER) cc_final: 0.4012 (t) REVERT: E 83 LEU cc_start: 0.5795 (OUTLIER) cc_final: 0.5429 (tm) REVERT: E 86 VAL cc_start: 0.4322 (OUTLIER) cc_final: 0.3952 (t) REVERT: E 109 SER cc_start: 0.5108 (OUTLIER) cc_final: 0.4717 (t) REVERT: E 197 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.7360 (m-30) REVERT: F 55 MET cc_start: 0.9070 (mtp) cc_final: 0.8500 (mtp) REVERT: F 71 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7595 (mt-10) REVERT: F 75 GLU cc_start: 0.7509 (tm-30) cc_final: 0.7251 (tm-30) REVERT: F 86 VAL cc_start: 0.4816 (OUTLIER) cc_final: 0.4274 (t) REVERT: F 109 SER cc_start: 0.4775 (OUTLIER) cc_final: 0.4359 (t) REVERT: F 118 MET cc_start: 0.4591 (OUTLIER) cc_final: 0.4361 (ttp) REVERT: G 83 LEU cc_start: 0.6074 (OUTLIER) cc_final: 0.5806 (tm) REVERT: G 86 VAL cc_start: 0.4094 (OUTLIER) cc_final: 0.3813 (t) REVERT: G 182 LYS cc_start: 0.8753 (mmtt) cc_final: 0.8508 (mmtt) REVERT: G 214 MET cc_start: 0.8878 (mtm) cc_final: 0.8566 (mtm) REVERT: H 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6156 (mmt) REVERT: H 75 GLU cc_start: 0.7276 (tm-30) cc_final: 0.6907 (tm-30) REVERT: H 83 LEU cc_start: 0.5683 (OUTLIER) cc_final: 0.5386 (tm) REVERT: H 170 LYS cc_start: 0.8694 (OUTLIER) cc_final: 0.8441 (ttpt) REVERT: I 53 ASN cc_start: 0.8405 (m-40) cc_final: 0.8127 (m110) REVERT: I 86 VAL cc_start: 0.4531 (OUTLIER) cc_final: 0.4001 (t) REVERT: J 83 LEU cc_start: 0.5786 (OUTLIER) cc_final: 0.5428 (tm) REVERT: J 86 VAL cc_start: 0.4326 (OUTLIER) cc_final: 0.3958 (t) REVERT: J 96 MET cc_start: 0.3689 (OUTLIER) cc_final: 0.2644 (ptt) REVERT: J 109 SER cc_start: 0.5092 (OUTLIER) cc_final: 0.4696 (t) REVERT: J 197 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7357 (m-30) REVERT: K 55 MET cc_start: 0.9089 (mtp) cc_final: 0.8486 (mtp) REVERT: K 71 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7594 (mt-10) REVERT: K 75 GLU cc_start: 0.7509 (tm-30) cc_final: 0.7255 (tm-30) REVERT: K 86 VAL cc_start: 0.4522 (OUTLIER) cc_final: 0.3959 (t) REVERT: K 109 SER cc_start: 0.4796 (OUTLIER) cc_final: 0.4374 (t) REVERT: L 83 LEU cc_start: 0.6085 (OUTLIER) cc_final: 0.5821 (tm) REVERT: L 86 VAL cc_start: 0.4094 (OUTLIER) cc_final: 0.3813 (t) REVERT: L 182 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8508 (mmtt) REVERT: L 214 MET cc_start: 0.8875 (mtm) cc_final: 0.8571 (mtm) REVERT: M 10 MET cc_start: 0.6502 (mmt) cc_final: 0.6138 (mmt) REVERT: M 75 GLU cc_start: 0.7217 (tm-30) cc_final: 0.6849 (tm-30) REVERT: M 83 LEU cc_start: 0.5691 (OUTLIER) cc_final: 0.5394 (tm) REVERT: M 170 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8435 (ttpt) REVERT: N 53 ASN cc_start: 0.8402 (m-40) cc_final: 0.8126 (m110) REVERT: N 86 VAL cc_start: 0.4537 (OUTLIER) cc_final: 0.4004 (t) REVERT: N 143 ARG cc_start: 0.8206 (ttp-110) cc_final: 0.8006 (ttm110) REVERT: O 83 LEU cc_start: 0.5785 (OUTLIER) cc_final: 0.5426 (tm) REVERT: O 86 VAL cc_start: 0.4324 (OUTLIER) cc_final: 0.3954 (t) REVERT: O 96 MET cc_start: 0.3747 (OUTLIER) cc_final: 0.2706 (ptt) REVERT: O 109 SER cc_start: 0.5097 (OUTLIER) cc_final: 0.4706 (t) REVERT: O 197 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: P 55 MET cc_start: 0.9014 (mtp) cc_final: 0.8461 (mtp) REVERT: P 71 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7585 (mt-10) REVERT: P 75 GLU cc_start: 0.7513 (tm-30) cc_final: 0.7256 (tm-30) REVERT: P 86 VAL cc_start: 0.4515 (OUTLIER) cc_final: 0.3949 (t) REVERT: P 109 SER cc_start: 0.4773 (OUTLIER) cc_final: 0.4344 (t) REVERT: Q 83 LEU cc_start: 0.6095 (OUTLIER) cc_final: 0.5827 (tm) REVERT: Q 86 VAL cc_start: 0.4087 (OUTLIER) cc_final: 0.3805 (t) REVERT: Q 128 GLU cc_start: 0.6360 (mm-30) cc_final: 0.6157 (mm-30) REVERT: Q 182 LYS cc_start: 0.8752 (mmtt) cc_final: 0.8507 (mmtt) REVERT: Q 214 MET cc_start: 0.8885 (mtm) cc_final: 0.8580 (mtm) REVERT: R 10 MET cc_start: 0.6561 (mmt) cc_final: 0.6195 (mmt) REVERT: R 75 GLU cc_start: 0.7187 (tm-30) cc_final: 0.6816 (tm-30) REVERT: R 83 LEU cc_start: 0.5696 (OUTLIER) cc_final: 0.5394 (tm) REVERT: R 170 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8437 (ttpt) REVERT: S 53 ASN cc_start: 0.8415 (m-40) cc_final: 0.8128 (m110) REVERT: S 86 VAL cc_start: 0.4533 (OUTLIER) cc_final: 0.4001 (t) REVERT: T 83 LEU cc_start: 0.5785 (OUTLIER) cc_final: 0.5422 (tm) REVERT: T 86 VAL cc_start: 0.4323 (OUTLIER) cc_final: 0.3955 (t) REVERT: T 96 MET cc_start: 0.3692 (OUTLIER) cc_final: 0.2655 (ptt) REVERT: T 109 SER cc_start: 0.5106 (OUTLIER) cc_final: 0.4712 (t) REVERT: T 197 ASP cc_start: 0.7853 (OUTLIER) cc_final: 0.7405 (m-30) REVERT: U 55 MET cc_start: 0.9095 (mtp) cc_final: 0.8525 (mtp) REVERT: U 71 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7593 (mt-10) REVERT: U 75 GLU cc_start: 0.7515 (tm-30) cc_final: 0.7257 (tm-30) REVERT: U 86 VAL cc_start: 0.4522 (OUTLIER) cc_final: 0.3952 (t) REVERT: U 109 SER cc_start: 0.4774 (OUTLIER) cc_final: 0.4349 (t) REVERT: V 83 LEU cc_start: 0.6088 (OUTLIER) cc_final: 0.5812 (tm) REVERT: V 86 VAL cc_start: 0.4078 (OUTLIER) cc_final: 0.3796 (t) REVERT: V 182 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8509 (mmtt) REVERT: V 214 MET cc_start: 0.8880 (mtm) cc_final: 0.8570 (mtm) REVERT: W 10 MET cc_start: 0.6500 (mmt) cc_final: 0.6152 (mmt) REVERT: W 75 GLU cc_start: 0.7221 (tm-30) cc_final: 0.6859 (tm-30) REVERT: W 83 LEU cc_start: 0.5673 (OUTLIER) cc_final: 0.5370 (tm) REVERT: X 53 ASN cc_start: 0.8281 (m-40) cc_final: 0.8022 (m110) REVERT: X 86 VAL cc_start: 0.4542 (OUTLIER) cc_final: 0.4014 (t) REVERT: Y 83 LEU cc_start: 0.5787 (OUTLIER) cc_final: 0.5425 (tm) REVERT: Y 86 VAL cc_start: 0.4323 (OUTLIER) cc_final: 0.3953 (t) REVERT: Y 109 SER cc_start: 0.5101 (OUTLIER) cc_final: 0.4709 (t) REVERT: Y 197 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7408 (m-30) REVERT: Z 55 MET cc_start: 0.9061 (mtp) cc_final: 0.8453 (mtp) REVERT: Z 71 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7591 (mt-10) REVERT: Z 75 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7249 (tm-30) REVERT: Z 86 VAL cc_start: 0.4517 (OUTLIER) cc_final: 0.3949 (t) REVERT: Z 109 SER cc_start: 0.4778 (OUTLIER) cc_final: 0.4363 (t) REVERT: 0 83 LEU cc_start: 0.6087 (OUTLIER) cc_final: 0.5817 (tm) REVERT: 0 86 VAL cc_start: 0.4088 (OUTLIER) cc_final: 0.3807 (t) REVERT: 0 182 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8509 (mmtt) REVERT: 0 214 MET cc_start: 0.8878 (mtm) cc_final: 0.8562 (mtm) REVERT: 1 10 MET cc_start: 0.6491 (mmt) cc_final: 0.6152 (mmt) REVERT: 1 75 GLU cc_start: 0.7275 (tm-30) cc_final: 0.6905 (tm-30) REVERT: 1 83 LEU cc_start: 0.5680 (OUTLIER) cc_final: 0.5386 (tm) REVERT: 1 170 LYS cc_start: 0.8694 (OUTLIER) cc_final: 0.8439 (ttpt) REVERT: 2 53 ASN cc_start: 0.8277 (m-40) cc_final: 0.8002 (m110) REVERT: 2 86 VAL cc_start: 0.4529 (OUTLIER) cc_final: 0.4002 (t) REVERT: 3 83 LEU cc_start: 0.5779 (OUTLIER) cc_final: 0.5424 (tm) REVERT: 3 86 VAL cc_start: 0.4326 (OUTLIER) cc_final: 0.3953 (t) REVERT: 3 96 MET cc_start: 0.3706 (OUTLIER) cc_final: 0.2665 (ptt) REVERT: 3 109 SER cc_start: 0.5079 (OUTLIER) cc_final: 0.4684 (t) REVERT: 3 197 ASP cc_start: 0.7807 (OUTLIER) cc_final: 0.7352 (m-30) REVERT: 4 55 MET cc_start: 0.9080 (mtp) cc_final: 0.8476 (mtp) REVERT: 4 71 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7597 (mt-10) REVERT: 4 75 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7248 (tm-30) REVERT: 4 86 VAL cc_start: 0.4525 (OUTLIER) cc_final: 0.3960 (t) REVERT: 4 109 SER cc_start: 0.4783 (OUTLIER) cc_final: 0.4369 (t) REVERT: 5 83 LEU cc_start: 0.6093 (OUTLIER) cc_final: 0.5824 (tm) REVERT: 5 86 VAL cc_start: 0.4095 (OUTLIER) cc_final: 0.3810 (t) REVERT: 5 182 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8507 (mmtt) REVERT: 5 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8569 (mtm) REVERT: 6 10 MET cc_start: 0.6501 (mmt) cc_final: 0.6138 (mmt) REVERT: 6 75 GLU cc_start: 0.7188 (tm-30) cc_final: 0.6820 (tm-30) REVERT: 6 83 LEU cc_start: 0.5684 (OUTLIER) cc_final: 0.5383 (tm) REVERT: 6 170 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8430 (ttpt) REVERT: 7 53 ASN cc_start: 0.8407 (m-40) cc_final: 0.8136 (m110) REVERT: 7 86 VAL cc_start: 0.4535 (OUTLIER) cc_final: 0.4004 (t) REVERT: 8 83 LEU cc_start: 0.5785 (OUTLIER) cc_final: 0.5424 (tm) REVERT: 8 86 VAL cc_start: 0.4325 (OUTLIER) cc_final: 0.3955 (t) REVERT: 8 96 MET cc_start: 0.3752 (OUTLIER) cc_final: 0.2700 (ptt) REVERT: 8 109 SER cc_start: 0.5085 (OUTLIER) cc_final: 0.4687 (t) REVERT: 8 197 ASP cc_start: 0.7808 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: 9 55 MET cc_start: 0.9017 (mtp) cc_final: 0.8463 (mtp) REVERT: 9 71 GLU cc_start: 0.7837 (mt-10) cc_final: 0.7587 (mt-10) REVERT: 9 75 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7254 (tm-30) REVERT: 9 86 VAL cc_start: 0.4515 (OUTLIER) cc_final: 0.3948 (t) REVERT: 9 109 SER cc_start: 0.4768 (OUTLIER) cc_final: 0.4345 (t) REVERT: a 83 LEU cc_start: 0.6093 (OUTLIER) cc_final: 0.5827 (tm) REVERT: a 86 VAL cc_start: 0.4085 (OUTLIER) cc_final: 0.3802 (t) REVERT: a 128 GLU cc_start: 0.6337 (mm-30) cc_final: 0.6124 (mm-30) REVERT: a 182 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8504 (mmtt) REVERT: a 214 MET cc_start: 0.8876 (mtm) cc_final: 0.8567 (mtm) REVERT: b 10 MET cc_start: 0.6561 (mmt) cc_final: 0.6197 (mmt) REVERT: b 75 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6815 (tm-30) REVERT: b 83 LEU cc_start: 0.5691 (OUTLIER) cc_final: 0.5389 (tm) REVERT: b 170 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8437 (ttpt) REVERT: c 53 ASN cc_start: 0.8288 (m-40) cc_final: 0.8023 (m110) REVERT: c 86 VAL cc_start: 0.4533 (OUTLIER) cc_final: 0.4004 (t) REVERT: d 83 LEU cc_start: 0.5786 (OUTLIER) cc_final: 0.5423 (tm) REVERT: d 86 VAL cc_start: 0.4321 (OUTLIER) cc_final: 0.3950 (t) REVERT: d 109 SER cc_start: 0.5103 (OUTLIER) cc_final: 0.4712 (t) REVERT: d 197 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7358 (m-30) REVERT: e 55 MET cc_start: 0.9089 (mtp) cc_final: 0.8467 (mtp) REVERT: e 71 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7640 (mt-10) REVERT: e 75 GLU cc_start: 0.7512 (tm-30) cc_final: 0.7250 (tm-30) REVERT: e 86 VAL cc_start: 0.4528 (OUTLIER) cc_final: 0.3959 (t) REVERT: e 109 SER cc_start: 0.4759 (OUTLIER) cc_final: 0.4336 (t) REVERT: f 83 LEU cc_start: 0.6073 (OUTLIER) cc_final: 0.5805 (tm) REVERT: f 86 VAL cc_start: 0.4081 (OUTLIER) cc_final: 0.3799 (t) REVERT: f 182 LYS cc_start: 0.8752 (mmtt) cc_final: 0.8507 (mmtt) REVERT: f 214 MET cc_start: 0.8878 (mtm) cc_final: 0.8569 (mtm) REVERT: g 10 MET cc_start: 0.6497 (mmt) cc_final: 0.6150 (mmt) REVERT: g 75 GLU cc_start: 0.7219 (tm-30) cc_final: 0.6856 (tm-30) REVERT: g 83 LEU cc_start: 0.5676 (OUTLIER) cc_final: 0.5378 (tm) REVERT: g 170 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8443 (ttpt) REVERT: h 53 ASN cc_start: 0.8287 (m-40) cc_final: 0.8024 (m110) REVERT: h 86 VAL cc_start: 0.4538 (OUTLIER) cc_final: 0.4013 (t) REVERT: i 83 LEU cc_start: 0.5795 (OUTLIER) cc_final: 0.5428 (tm) REVERT: i 86 VAL cc_start: 0.4323 (OUTLIER) cc_final: 0.3953 (t) REVERT: i 96 MET cc_start: 0.3704 (OUTLIER) cc_final: 0.2656 (ptt) REVERT: i 109 SER cc_start: 0.5103 (OUTLIER) cc_final: 0.4713 (t) REVERT: i 197 ASP cc_start: 0.7855 (OUTLIER) cc_final: 0.7406 (m-30) REVERT: j 55 MET cc_start: 0.9099 (mtp) cc_final: 0.8485 (mtp) REVERT: j 71 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7594 (mt-10) REVERT: j 75 GLU cc_start: 0.7501 (tm-30) cc_final: 0.7241 (tm-30) REVERT: j 86 VAL cc_start: 0.4519 (OUTLIER) cc_final: 0.3949 (t) REVERT: j 109 SER cc_start: 0.4768 (OUTLIER) cc_final: 0.4359 (t) REVERT: k 83 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5818 (tm) REVERT: k 86 VAL cc_start: 0.4086 (OUTLIER) cc_final: 0.3806 (t) REVERT: k 182 LYS cc_start: 0.8752 (mmtt) cc_final: 0.8508 (mmtt) REVERT: k 214 MET cc_start: 0.8877 (mtm) cc_final: 0.8569 (mtm) REVERT: l 10 MET cc_start: 0.6517 (mmt) cc_final: 0.6140 (mmt) REVERT: l 75 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6819 (tm-30) REVERT: l 83 LEU cc_start: 0.5681 (OUTLIER) cc_final: 0.5379 (tm) REVERT: l 170 LYS cc_start: 0.8695 (OUTLIER) cc_final: 0.8440 (ttpt) REVERT: m 53 ASN cc_start: 0.8403 (m-40) cc_final: 0.8122 (m110) REVERT: m 86 VAL cc_start: 0.4527 (OUTLIER) cc_final: 0.4002 (t) REVERT: n 83 LEU cc_start: 0.5780 (OUTLIER) cc_final: 0.5424 (tm) REVERT: n 86 VAL cc_start: 0.4325 (OUTLIER) cc_final: 0.3955 (t) REVERT: n 109 SER cc_start: 0.5089 (OUTLIER) cc_final: 0.4696 (t) REVERT: n 197 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.7354 (m-30) REVERT: o 55 MET cc_start: 0.9076 (mtp) cc_final: 0.8473 (mtp) REVERT: o 71 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7593 (mt-10) REVERT: o 75 GLU cc_start: 0.7508 (tm-30) cc_final: 0.7249 (tm-30) REVERT: o 86 VAL cc_start: 0.4531 (OUTLIER) cc_final: 0.3964 (t) REVERT: o 109 SER cc_start: 0.4778 (OUTLIER) cc_final: 0.4365 (t) REVERT: p 83 LEU cc_start: 0.6090 (OUTLIER) cc_final: 0.5823 (tm) REVERT: p 86 VAL cc_start: 0.4092 (OUTLIER) cc_final: 0.3809 (t) REVERT: p 182 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8504 (mmtt) REVERT: p 214 MET cc_start: 0.8879 (mtm) cc_final: 0.8567 (mtm) REVERT: q 10 MET cc_start: 0.6497 (mmt) cc_final: 0.6129 (mmt) REVERT: q 75 GLU cc_start: 0.7221 (tm-30) cc_final: 0.6854 (tm-30) REVERT: q 83 LEU cc_start: 0.5680 (OUTLIER) cc_final: 0.5382 (tm) REVERT: q 170 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8434 (ttpt) REVERT: r 53 ASN cc_start: 0.8407 (m-40) cc_final: 0.8118 (m110) REVERT: r 86 VAL cc_start: 0.4535 (OUTLIER) cc_final: 0.4008 (t) REVERT: s 83 LEU cc_start: 0.5780 (OUTLIER) cc_final: 0.5414 (tm) REVERT: s 86 VAL cc_start: 0.4324 (OUTLIER) cc_final: 0.3958 (t) REVERT: s 109 SER cc_start: 0.5093 (OUTLIER) cc_final: 0.4696 (t) REVERT: s 197 ASP cc_start: 0.7807 (OUTLIER) cc_final: 0.7353 (m-30) REVERT: t 55 MET cc_start: 0.9018 (mtp) cc_final: 0.8463 (mtp) REVERT: t 71 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7588 (mt-10) REVERT: t 75 GLU cc_start: 0.7510 (tm-30) cc_final: 0.7254 (tm-30) REVERT: t 86 VAL cc_start: 0.4516 (OUTLIER) cc_final: 0.3948 (t) REVERT: t 109 SER cc_start: 0.4769 (OUTLIER) cc_final: 0.4353 (t) REVERT: u 83 LEU cc_start: 0.6096 (OUTLIER) cc_final: 0.5829 (tm) REVERT: u 86 VAL cc_start: 0.4078 (OUTLIER) cc_final: 0.3794 (t) REVERT: u 128 GLU cc_start: 0.6337 (mm-30) cc_final: 0.6128 (mm-30) REVERT: u 182 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8505 (mmtt) REVERT: u 214 MET cc_start: 0.8884 (mtm) cc_final: 0.8575 (mtm) REVERT: v 10 MET cc_start: 0.6502 (mmt) cc_final: 0.6154 (mmt) REVERT: v 75 GLU cc_start: 0.7221 (tm-30) cc_final: 0.6857 (tm-30) REVERT: v 83 LEU cc_start: 0.5694 (OUTLIER) cc_final: 0.5398 (tm) REVERT: v 170 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8438 (ttpt) REVERT: w 53 ASN cc_start: 0.8409 (m-40) cc_final: 0.8134 (m110) REVERT: w 86 VAL cc_start: 0.4539 (OUTLIER) cc_final: 0.4013 (t) REVERT: x 83 LEU cc_start: 0.5783 (OUTLIER) cc_final: 0.5416 (tm) REVERT: x 86 VAL cc_start: 0.4322 (OUTLIER) cc_final: 0.3955 (t) REVERT: x 96 MET cc_start: 0.3699 (OUTLIER) cc_final: 0.2644 (ptt) REVERT: x 109 SER cc_start: 0.5105 (OUTLIER) cc_final: 0.4709 (t) REVERT: x 197 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.7359 (m-30) outliers start: 341 outliers final: 178 residues processed: 1735 average time/residue: 2.1308 time to fit residues: 4836.1869 Evaluate side-chains 1808 residues out of total 11280 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1491 time to evaluate : 8.899 ------------------------------------------------------------------------------- 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 109 SER Chi-restraints excluded: chain A residue 170 LYS Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 96 MET Chi-restraints excluded: chain C residue 2 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 86 VAL Chi-restraints excluded: chain D residue 170 LYS Chi-restraints excluded: chain D residue 197 ASP Chi-restraints excluded: chain E residue 2 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain E residue 109 SER Chi-restraints excluded: chain E residue 148 THR 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 109 SER Chi-restraints excluded: chain F residue 118 MET Chi-restraints excluded: chain F residue 170 LYS Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 18 ARG Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain H residue 2 ILE 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 H residue 170 LYS Chi-restraints excluded: chain I residue 25 LYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 170 LYS Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain J residue 2 ILE 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 109 SER Chi-restraints excluded: chain J residue 148 THR 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 109 SER Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 2 ILE Chi-restraints excluded: chain L residue 57 ASN Chi-restraints excluded: chain L residue 69 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain M residue 2 ILE Chi-restraints excluded: chain M residue 83 LEU Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 170 LYS Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 25 LYS Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 170 LYS Chi-restraints excluded: chain N residue 197 ASP Chi-restraints excluded: chain O residue 2 ILE 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 109 SER Chi-restraints excluded: chain O residue 148 THR 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 109 SER Chi-restraints excluded: chain P residue 170 LYS Chi-restraints excluded: chain Q residue 2 ILE Chi-restraints excluded: chain Q residue 25 LYS Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 96 MET Chi-restraints excluded: chain R residue 2 ILE Chi-restraints excluded: chain R residue 83 LEU Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 170 LYS Chi-restraints excluded: chain S residue 18 ARG Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 170 LYS Chi-restraints excluded: chain S residue 197 ASP Chi-restraints excluded: chain T residue 2 ILE 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 109 SER Chi-restraints excluded: chain T residue 148 THR 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 109 SER Chi-restraints excluded: chain U residue 170 LYS Chi-restraints excluded: chain V residue 2 ILE Chi-restraints excluded: chain V residue 69 LEU Chi-restraints excluded: chain V residue 83 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 96 MET Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain X residue 2 ILE Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 170 LYS Chi-restraints excluded: chain X residue 197 ASP Chi-restraints excluded: chain Y residue 2 ILE Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 109 SER Chi-restraints excluded: chain Y residue 148 THR Chi-restraints excluded: chain Y residue 197 ASP Chi-restraints excluded: chain Z residue 25 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 86 VAL Chi-restraints excluded: chain Z residue 109 SER Chi-restraints excluded: chain Z residue 170 LYS Chi-restraints excluded: chain 0 residue 2 ILE Chi-restraints excluded: chain 0 residue 15 ILE Chi-restraints excluded: chain 0 residue 69 LEU Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 0 residue 86 VAL Chi-restraints excluded: chain 0 residue 96 MET Chi-restraints excluded: chain 1 residue 2 ILE Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 86 VAL Chi-restraints excluded: chain 1 residue 170 LYS 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 2 residue 170 LYS Chi-restraints excluded: chain 2 residue 197 ASP Chi-restraints excluded: chain 3 residue 2 ILE Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 86 VAL Chi-restraints excluded: chain 3 residue 96 MET Chi-restraints excluded: chain 3 residue 109 SER Chi-restraints excluded: chain 3 residue 148 THR 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 109 SER Chi-restraints excluded: chain 4 residue 170 LYS Chi-restraints excluded: chain 5 residue 2 ILE Chi-restraints excluded: chain 5 residue 18 ARG Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 69 LEU Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 86 VAL Chi-restraints excluded: chain 5 residue 96 MET Chi-restraints excluded: chain 6 residue 2 ILE Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 86 VAL Chi-restraints excluded: chain 6 residue 170 LYS Chi-restraints excluded: chain 7 residue 25 LYS Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain 7 residue 86 VAL Chi-restraints excluded: chain 7 residue 170 LYS Chi-restraints excluded: chain 7 residue 197 ASP Chi-restraints excluded: chain 8 residue 2 ILE Chi-restraints excluded: chain 8 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 109 SER Chi-restraints excluded: chain 8 residue 148 THR 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 109 SER Chi-restraints excluded: chain 9 residue 166 ASP Chi-restraints excluded: chain 9 residue 170 LYS Chi-restraints excluded: chain a residue 2 ILE Chi-restraints excluded: chain a residue 25 LYS Chi-restraints excluded: chain a residue 69 LEU 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 b residue 2 ILE Chi-restraints excluded: chain b residue 83 LEU Chi-restraints excluded: chain b residue 86 VAL Chi-restraints excluded: chain b residue 170 LYS Chi-restraints excluded: chain c residue 18 ARG Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 86 VAL Chi-restraints excluded: chain c residue 170 LYS Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 2 ILE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain d residue 86 VAL Chi-restraints excluded: chain d residue 109 SER Chi-restraints excluded: chain d residue 148 THR 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 109 SER Chi-restraints excluded: chain e residue 170 LYS Chi-restraints excluded: chain f residue 2 ILE Chi-restraints excluded: chain f residue 69 LEU 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 g residue 2 ILE Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 86 VAL Chi-restraints excluded: chain g residue 170 LYS Chi-restraints excluded: chain h residue 2 ILE Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain h residue 86 VAL Chi-restraints excluded: chain h residue 170 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain i residue 2 ILE Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain i residue 86 VAL Chi-restraints excluded: chain i residue 96 MET Chi-restraints excluded: chain i residue 109 SER Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 197 ASP Chi-restraints excluded: chain j residue 25 LYS Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain j residue 86 VAL Chi-restraints excluded: chain j residue 109 SER Chi-restraints excluded: chain j residue 170 LYS Chi-restraints excluded: chain k residue 2 ILE Chi-restraints excluded: chain k residue 18 ARG Chi-restraints excluded: chain k residue 69 LEU 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 l residue 2 ILE 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 170 LYS Chi-restraints excluded: chain m residue 2 ILE Chi-restraints excluded: chain m residue 25 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 86 VAL Chi-restraints excluded: chain m residue 170 LYS Chi-restraints excluded: chain m residue 197 ASP Chi-restraints excluded: chain n residue 2 ILE 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 n residue 148 THR 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 109 SER Chi-restraints excluded: chain o residue 170 LYS Chi-restraints excluded: chain p residue 2 ILE Chi-restraints excluded: chain p residue 18 ARG Chi-restraints excluded: chain p residue 69 LEU 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 q residue 2 ILE Chi-restraints excluded: chain q residue 83 LEU Chi-restraints excluded: chain q residue 86 VAL Chi-restraints excluded: chain q residue 170 LYS Chi-restraints excluded: chain r residue 25 LYS Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 86 VAL Chi-restraints excluded: chain r residue 170 LYS Chi-restraints excluded: chain r residue 197 ASP Chi-restraints excluded: chain s residue 2 ILE Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain s residue 86 VAL Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 148 THR 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 109 SER Chi-restraints excluded: chain t residue 166 ASP Chi-restraints excluded: chain t residue 170 LYS Chi-restraints excluded: chain u residue 2 ILE Chi-restraints excluded: chain u residue 57 ASN Chi-restraints excluded: chain u residue 69 LEU 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 v residue 2 ILE Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain v residue 86 VAL Chi-restraints excluded: chain v residue 166 ASP Chi-restraints excluded: chain v residue 170 LYS Chi-restraints excluded: chain w residue 25 LYS Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 170 LYS Chi-restraints excluded: chain w residue 197 ASP Chi-restraints excluded: chain x residue 2 ILE Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain x residue 86 VAL Chi-restraints excluded: chain x residue 96 MET Chi-restraints excluded: chain x residue 109 SER Chi-restraints excluded: chain x residue 148 THR 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: 2.9990 chunk 1115 optimal weight: 2.9990 chunk 320 optimal weight: 1.9990 chunk 965 optimal weight: 1.9990 chunk 154 optimal weight: 0.0050 chunk 291 optimal weight: 6.9990 chunk 1048 optimal weight: 0.6980 chunk 438 optimal weight: 2.9990 chunk 1077 optimal weight: 2.9990 chunk 132 optimal weight: 0.4980 chunk 193 optimal weight: 4.9990 overall best weight: 1.0398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 21 ASN ** Q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 21 ASN ** a 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 21 ASN ** u 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4422 r_free = 0.4422 target = 0.216068 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.164000 restraints weight = 110110.855| |-----------------------------------------------------------------------------| r_work (start): 0.3894 rms_B_bonded: 1.81 r_work: 0.3745 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3625 rms_B_bonded: 3.98 restraints_weight: 0.2500 r_work (final): 0.3625 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3623 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3623 r_free = 0.3623 target_work(ls_wunit_k1) = 0.139 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 4320 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3620 r_free = 0.3620 target_work(ls_wunit_k1) = 0.138 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1800 | |-----------------------------------------------------------------------------| r_final: 0.3620 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7953 moved from start: 0.4035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.037 1.046 110280 Z= 2.424 Angle : 3.402 67.824 151440 Z= 1.167 Chirality : 0.291 4.910 16920 Planarity : 0.011 0.464 18840 Dihedral : 31.551 179.980 19200 Min Nonbonded Distance : 1.422 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.46 % Favored : 98.53 % Rotamer: Outliers : 2.94 % Allowed : 14.87 % Favored : 82.19 % Cbeta Deviations : 0.14 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: 1.75 (0.07), residues: 13140 helix: 1.67 (0.05), residues: 9000 sheet: 0.34 (0.22), residues: 540 loop : 0.13 (0.10), residues: 3600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP d 117 HIS 0.004 0.000 HIS V 12 PHE 0.010 0.002 PHE w 40 TYR 0.009 0.001 TYR c 169 ARG 0.043 0.001 ARG L 18 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 62107.06 seconds wall clock time: 1061 minutes 20.58 seconds (63680.58 seconds total)