Starting phenix.real_space_refine on Sun Mar 24 12:03:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/03_2024/5leg_4042_neut_updated.pdb" } resolution = 3.6 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= 1.048 sd= 8.826 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 75 5.49 5 S 320 5.16 5 C 28050 2.51 5 N 5680 2.21 5 O 7230 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1A ARG 39": "NH1" <-> "NH2" Residue "1B ARG 39": "NH1" <-> "NH2" Residue "1C ARG 39": "NH1" <-> "NH2" Residue "1D ARG 39": "NH1" <-> "NH2" Residue "1E ARG 39": "NH1" <-> "NH2" Residue "1F ARG 39": "NH1" <-> "NH2" Residue "1G ARG 39": "NH1" <-> "NH2" Residue "1H ARG 39": "NH1" <-> "NH2" Residue "1I ARG 39": "NH1" <-> "NH2" Residue "1J ARG 39": "NH1" <-> "NH2" Residue "1K ARG 39": "NH1" <-> "NH2" Residue "1L ARG 39": "NH1" <-> "NH2" Residue "1M ARG 39": "NH1" <-> "NH2" Residue "1N ARG 39": "NH1" <-> "NH2" Residue "1O ARG 39": "NH1" <-> "NH2" Residue "1P ARG 39": "NH1" <-> "NH2" Residue "2A ARG 39": "NH1" <-> "NH2" Residue "2B ARG 39": "NH1" <-> "NH2" Residue "2C ARG 39": "NH1" <-> "NH2" Residue "2D ARG 39": "NH1" <-> "NH2" Residue "2E ARG 39": "NH1" <-> "NH2" Residue "2F ARG 39": "NH1" <-> "NH2" Residue "2G ARG 39": "NH1" <-> "NH2" Residue "2H ARG 39": "NH1" <-> "NH2" Residue "2I ARG 39": "NH1" <-> "NH2" Residue "2J ARG 39": "NH1" <-> "NH2" Residue "2K ARG 39": "NH1" <-> "NH2" Residue "2L ARG 39": "NH1" <-> "NH2" Residue "2M ARG 39": "NH1" <-> "NH2" Residue "2N ARG 39": "NH1" <-> "NH2" Residue "2O ARG 39": "NH1" <-> "NH2" Residue "2P ARG 39": "NH1" <-> "NH2" Residue "3A ARG 39": "NH1" <-> "NH2" Residue "3B ARG 39": "NH1" <-> "NH2" Residue "3C ARG 39": "NH1" <-> "NH2" Residue "3D ARG 39": "NH1" <-> "NH2" Residue "3E ARG 39": "NH1" <-> "NH2" Residue "3F ARG 39": "NH1" <-> "NH2" Residue "3G ARG 39": "NH1" <-> "NH2" Residue "3H ARG 39": "NH1" <-> "NH2" Residue "3I ARG 39": "NH1" <-> "NH2" Residue "3J ARG 39": "NH1" <-> "NH2" Residue "3K ARG 39": "NH1" <-> "NH2" Residue "3L ARG 39": "NH1" <-> "NH2" Residue "3M ARG 39": "NH1" <-> "NH2" Residue "3N ARG 39": "NH1" <-> "NH2" Residue "3O ARG 39": "NH1" <-> "NH2" Residue "3P ARG 39": "NH1" <-> "NH2" Residue "4A ARG 39": "NH1" <-> "NH2" Residue "4B ARG 39": "NH1" <-> "NH2" Residue "4C ARG 39": "NH1" <-> "NH2" Residue "4D ARG 39": "NH1" <-> "NH2" Residue "4E ARG 39": "NH1" <-> "NH2" Residue "4F ARG 39": "NH1" <-> "NH2" Residue "4G ARG 39": "NH1" <-> "NH2" Residue "4H ARG 39": "NH1" <-> "NH2" Residue "4I ARG 39": "NH1" <-> "NH2" Residue "4J ARG 39": "NH1" <-> "NH2" Residue "4K ARG 39": "NH1" <-> "NH2" Residue "4L ARG 39": "NH1" <-> "NH2" Residue "4M ARG 39": "NH1" <-> "NH2" Residue "4N ARG 39": "NH1" <-> "NH2" Residue "4O ARG 39": "NH1" <-> "NH2" Residue "4P ARG 39": "NH1" <-> "NH2" Residue "5A ARG 39": "NH1" <-> "NH2" Residue "5B ARG 39": "NH1" <-> "NH2" Residue "5C ARG 39": "NH1" <-> "NH2" Residue "5D ARG 39": "NH1" <-> "NH2" Residue "5E ARG 39": "NH1" <-> "NH2" Residue "5F ARG 39": "NH1" <-> "NH2" Residue "5G ARG 39": "NH1" <-> "NH2" Residue "5H ARG 39": "NH1" <-> "NH2" Residue "5I ARG 39": "NH1" <-> "NH2" Residue "5J ARG 39": "NH1" <-> "NH2" Residue "5K ARG 39": "NH1" <-> "NH2" Residue "5L ARG 39": "NH1" <-> "NH2" Residue "5M ARG 39": "NH1" <-> "NH2" Residue "5N ARG 39": "NH1" <-> "NH2" Residue "5O ARG 39": "NH1" <-> "NH2" Residue "5P ARG 39": "NH1" <-> "NH2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 41355 Number of models: 1 Model: "" Number of chains: 155 Chain: "1A" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1B" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1C" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1D" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1E" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1F" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1G" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1H" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1I" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1J" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1K" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1L" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1M" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1N" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1O" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1P" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2A" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2B" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2C" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2D" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2E" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2F" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2G" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2H" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2I" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2J" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2K" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2L" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2M" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2N" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2O" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "2P" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3A" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3B" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3C" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3D" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3E" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3F" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3G" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3H" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3I" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3J" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3K" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3L" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3M" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3N" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3O" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "3P" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4A" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4B" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4C" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4D" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4E" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4F" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4G" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4H" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4I" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4J" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4K" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4L" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4M" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4N" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4O" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "4P" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5A" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5B" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5C" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5D" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5E" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5F" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5G" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5H" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5I" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5J" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5K" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5L" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5M" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5N" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5O" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "5P" Number of atoms: 471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 471 Classifications: {'peptide': 63} Link IDs: {'TRANS': 62} Chain: "1A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1B" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1C" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1E" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1F" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1G" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1H" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1I" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1J" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1L" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1M" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1N" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "1O" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2B" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2C" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2E" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2F" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2G" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2H" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2I" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2J" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2L" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2M" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2N" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "2O" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3B" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3C" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3E" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3F" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3G" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3H" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3I" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3J" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3L" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3M" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3N" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "3O" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4B" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4C" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4E" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4F" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4G" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4H" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4I" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4J" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4L" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4M" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4N" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "4O" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5B" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5C" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5E" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5F" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5G" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5H" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5I" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5J" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5L" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5M" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5N" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Chain: "5O" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 49 Unusual residues: {'LHG': 1} Classifications: {'undetermined': 1} Time building chain proxies: 21.01, per 1000 atoms: 0.51 Number of scatterers: 41355 At special positions: 0 Unit cell: (100.1, 100.1, 244.2, 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 320 16.00 P 75 15.00 O 7230 8.00 N 5680 7.00 C 28050 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 15.78 Conformation dependent library (CDL) restraints added in 6.2 seconds 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9120 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 240 helices and 0 sheets defined 63.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.96 Creating SS restraints... Processing helix chain '1A' and resid 11 through 15 Processing helix chain '1A' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1A 26 " --> pdb=" O MET1A 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU1A 29 " --> pdb=" O ILE1A 25 " (cutoff:3.500A) Processing helix chain '1A' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1A 51 " --> pdb=" O GLY1A 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1A 54 " --> pdb=" O VAL1A 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1A 56 " --> pdb=" O ILE1A 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1A 58 " --> pdb=" O PHE1A 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1A 60 " --> pdb=" O THR1A 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR1A 61 " --> pdb=" O VAL1A 58 " (cutoff:3.500A) Processing helix chain '1B' and resid 11 through 15 Processing helix chain '1B' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1B 26 " --> pdb=" O MET1B 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1B 29 " --> pdb=" O ILE1B 25 " (cutoff:3.500A) Processing helix chain '1B' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL1B 51 " --> pdb=" O GLY1B 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1B 54 " --> pdb=" O VAL1B 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1B 56 " --> pdb=" O ILE1B 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1B 58 " --> pdb=" O PHE1B 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1B 60 " --> pdb=" O THR1B 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR1B 61 " --> pdb=" O VAL1B 58 " (cutoff:3.500A) Processing helix chain '1C' and resid 11 through 15 Processing helix chain '1C' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1C 26 " --> pdb=" O MET1C 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU1C 29 " --> pdb=" O ILE1C 25 " (cutoff:3.500A) Processing helix chain '1C' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL1C 51 " --> pdb=" O GLY1C 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1C 54 " --> pdb=" O VAL1C 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1C 56 " --> pdb=" O ILE1C 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL1C 58 " --> pdb=" O PHE1C 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1C 60 " --> pdb=" O THR1C 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1C 61 " --> pdb=" O VAL1C 58 " (cutoff:3.500A) Processing helix chain '1D' and resid 11 through 15 Processing helix chain '1D' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1D 26 " --> pdb=" O MET1D 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1D 29 " --> pdb=" O ILE1D 25 " (cutoff:3.500A) Processing helix chain '1D' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL1D 51 " --> pdb=" O GLY1D 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1D 54 " --> pdb=" O VAL1D 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1D 56 " --> pdb=" O ILE1D 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1D 58 " --> pdb=" O PHE1D 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1D 60 " --> pdb=" O THR1D 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1D 61 " --> pdb=" O VAL1D 58 " (cutoff:3.500A) Processing helix chain '1E' and resid 11 through 15 Processing helix chain '1E' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1E 26 " --> pdb=" O MET1E 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1E 29 " --> pdb=" O ILE1E 25 " (cutoff:3.500A) Processing helix chain '1E' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1E 51 " --> pdb=" O GLY1E 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1E 54 " --> pdb=" O VAL1E 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1E 56 " --> pdb=" O ILE1E 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL1E 58 " --> pdb=" O PHE1E 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1E 60 " --> pdb=" O THR1E 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1E 61 " --> pdb=" O VAL1E 58 " (cutoff:3.500A) Processing helix chain '1F' and resid 11 through 15 Processing helix chain '1F' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1F 26 " --> pdb=" O MET1F 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1F 29 " --> pdb=" O ILE1F 25 " (cutoff:3.500A) Processing helix chain '1F' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL1F 51 " --> pdb=" O GLY1F 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1F 54 " --> pdb=" O VAL1F 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1F 56 " --> pdb=" O ILE1F 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL1F 58 " --> pdb=" O PHE1F 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1F 60 " --> pdb=" O THR1F 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1F 61 " --> pdb=" O VAL1F 58 " (cutoff:3.500A) Processing helix chain '1G' and resid 11 through 15 Processing helix chain '1G' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE1G 26 " --> pdb=" O MET1G 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1G 29 " --> pdb=" O ILE1G 25 " (cutoff:3.500A) Processing helix chain '1G' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1G 51 " --> pdb=" O GLY1G 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL1G 54 " --> pdb=" O VAL1G 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1G 56 " --> pdb=" O ILE1G 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL1G 58 " --> pdb=" O PHE1G 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1G 60 " --> pdb=" O THR1G 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1G 61 " --> pdb=" O VAL1G 58 " (cutoff:3.500A) Processing helix chain '1H' and resid 11 through 15 Processing helix chain '1H' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1H 26 " --> pdb=" O MET1H 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1H 29 " --> pdb=" O ILE1H 25 " (cutoff:3.500A) Processing helix chain '1H' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1H 51 " --> pdb=" O GLY1H 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1H 54 " --> pdb=" O VAL1H 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1H 56 " --> pdb=" O ILE1H 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1H 58 " --> pdb=" O PHE1H 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1H 60 " --> pdb=" O THR1H 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1H 61 " --> pdb=" O VAL1H 58 " (cutoff:3.500A) Processing helix chain '1I' and resid 11 through 15 Processing helix chain '1I' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE1I 26 " --> pdb=" O MET1I 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1I 29 " --> pdb=" O ILE1I 25 " (cutoff:3.500A) Processing helix chain '1I' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1I 51 " --> pdb=" O GLY1I 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1I 54 " --> pdb=" O VAL1I 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1I 56 " --> pdb=" O ILE1I 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1I 58 " --> pdb=" O PHE1I 55 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU1I 60 " --> pdb=" O THR1I 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1I 61 " --> pdb=" O VAL1I 58 " (cutoff:3.500A) Processing helix chain '1J' and resid 11 through 15 Processing helix chain '1J' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE1J 26 " --> pdb=" O MET1J 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1J 29 " --> pdb=" O ILE1J 25 " (cutoff:3.500A) Processing helix chain '1J' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL1J 51 " --> pdb=" O GLY1J 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1J 54 " --> pdb=" O VAL1J 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1J 56 " --> pdb=" O ILE1J 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1J 58 " --> pdb=" O PHE1J 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1J 60 " --> pdb=" O THR1J 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1J 61 " --> pdb=" O VAL1J 58 " (cutoff:3.500A) Processing helix chain '1K' and resid 11 through 15 Processing helix chain '1K' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE1K 26 " --> pdb=" O MET1K 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1K 29 " --> pdb=" O ILE1K 25 " (cutoff:3.500A) Processing helix chain '1K' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL1K 51 " --> pdb=" O GLY1K 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1K 54 " --> pdb=" O VAL1K 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR1K 56 " --> pdb=" O ILE1K 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL1K 58 " --> pdb=" O PHE1K 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1K 60 " --> pdb=" O THR1K 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1K 61 " --> pdb=" O VAL1K 58 " (cutoff:3.500A) Processing helix chain '1L' and resid 11 through 15 Processing helix chain '1L' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE1L 26 " --> pdb=" O MET1L 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1L 29 " --> pdb=" O ILE1L 25 " (cutoff:3.500A) Processing helix chain '1L' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1L 51 " --> pdb=" O GLY1L 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL1L 54 " --> pdb=" O VAL1L 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1L 56 " --> pdb=" O ILE1L 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL1L 58 " --> pdb=" O PHE1L 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1L 60 " --> pdb=" O THR1L 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1L 61 " --> pdb=" O VAL1L 58 " (cutoff:3.500A) Processing helix chain '1M' and resid 11 through 15 Processing helix chain '1M' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE1M 26 " --> pdb=" O MET1M 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1M 29 " --> pdb=" O ILE1M 25 " (cutoff:3.500A) Processing helix chain '1M' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL1M 51 " --> pdb=" O GLY1M 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL1M 54 " --> pdb=" O VAL1M 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1M 56 " --> pdb=" O ILE1M 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL1M 58 " --> pdb=" O PHE1M 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1M 60 " --> pdb=" O THR1M 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1M 61 " --> pdb=" O VAL1M 58 " (cutoff:3.500A) Processing helix chain '1N' and resid 11 through 15 Processing helix chain '1N' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE1N 26 " --> pdb=" O MET1N 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1N 29 " --> pdb=" O ILE1N 25 " (cutoff:3.500A) Processing helix chain '1N' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL1N 51 " --> pdb=" O GLY1N 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL1N 54 " --> pdb=" O VAL1N 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR1N 56 " --> pdb=" O ILE1N 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL1N 58 " --> pdb=" O PHE1N 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1N 60 " --> pdb=" O THR1N 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1N 61 " --> pdb=" O VAL1N 58 " (cutoff:3.500A) Processing helix chain '1O' and resid 11 through 15 Processing helix chain '1O' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE1O 26 " --> pdb=" O MET1O 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU1O 29 " --> pdb=" O ILE1O 25 " (cutoff:3.500A) Processing helix chain '1O' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL1O 51 " --> pdb=" O GLY1O 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL1O 54 " --> pdb=" O VAL1O 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1O 56 " --> pdb=" O ILE1O 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL1O 58 " --> pdb=" O PHE1O 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU1O 60 " --> pdb=" O THR1O 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR1O 61 " --> pdb=" O VAL1O 58 " (cutoff:3.500A) Processing helix chain '1P' and resid 11 through 15 Processing helix chain '1P' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE1P 26 " --> pdb=" O MET1P 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU1P 29 " --> pdb=" O ILE1P 25 " (cutoff:3.500A) Processing helix chain '1P' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL1P 51 " --> pdb=" O GLY1P 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL1P 54 " --> pdb=" O VAL1P 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR1P 56 " --> pdb=" O ILE1P 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL1P 58 " --> pdb=" O PHE1P 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU1P 60 " --> pdb=" O THR1P 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR1P 61 " --> pdb=" O VAL1P 58 " (cutoff:3.500A) Processing helix chain '2A' and resid 11 through 15 Processing helix chain '2A' and resid 21 through 38 removed outlier: 3.528A pdb=" N ILE2A 26 " --> pdb=" O MET2A 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU2A 29 " --> pdb=" O ILE2A 25 " (cutoff:3.500A) Processing helix chain '2A' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL2A 51 " --> pdb=" O GLY2A 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2A 54 " --> pdb=" O VAL2A 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2A 56 " --> pdb=" O ILE2A 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2A 58 " --> pdb=" O PHE2A 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2A 60 " --> pdb=" O THR2A 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR2A 61 " --> pdb=" O VAL2A 58 " (cutoff:3.500A) Processing helix chain '2B' and resid 11 through 15 Processing helix chain '2B' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2B 26 " --> pdb=" O MET2B 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2B 29 " --> pdb=" O ILE2B 25 " (cutoff:3.500A) Processing helix chain '2B' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL2B 51 " --> pdb=" O GLY2B 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2B 54 " --> pdb=" O VAL2B 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2B 56 " --> pdb=" O ILE2B 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2B 58 " --> pdb=" O PHE2B 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2B 60 " --> pdb=" O THR2B 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR2B 61 " --> pdb=" O VAL2B 58 " (cutoff:3.500A) Processing helix chain '2C' and resid 11 through 15 Processing helix chain '2C' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2C 26 " --> pdb=" O MET2C 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU2C 29 " --> pdb=" O ILE2C 25 " (cutoff:3.500A) Processing helix chain '2C' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL2C 51 " --> pdb=" O GLY2C 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2C 54 " --> pdb=" O VAL2C 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2C 56 " --> pdb=" O ILE2C 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2C 58 " --> pdb=" O PHE2C 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2C 60 " --> pdb=" O THR2C 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2C 61 " --> pdb=" O VAL2C 58 " (cutoff:3.500A) Processing helix chain '2D' and resid 11 through 15 Processing helix chain '2D' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2D 26 " --> pdb=" O MET2D 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2D 29 " --> pdb=" O ILE2D 25 " (cutoff:3.500A) Processing helix chain '2D' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL2D 51 " --> pdb=" O GLY2D 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2D 54 " --> pdb=" O VAL2D 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2D 56 " --> pdb=" O ILE2D 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2D 58 " --> pdb=" O PHE2D 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU2D 60 " --> pdb=" O THR2D 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR2D 61 " --> pdb=" O VAL2D 58 " (cutoff:3.500A) Processing helix chain '2E' and resid 11 through 15 Processing helix chain '2E' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2E 26 " --> pdb=" O MET2E 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2E 29 " --> pdb=" O ILE2E 25 " (cutoff:3.500A) Processing helix chain '2E' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2E 51 " --> pdb=" O GLY2E 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL2E 54 " --> pdb=" O VAL2E 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2E 56 " --> pdb=" O ILE2E 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL2E 58 " --> pdb=" O PHE2E 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2E 60 " --> pdb=" O THR2E 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2E 61 " --> pdb=" O VAL2E 58 " (cutoff:3.500A) Processing helix chain '2F' and resid 11 through 15 Processing helix chain '2F' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2F 26 " --> pdb=" O MET2F 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU2F 29 " --> pdb=" O ILE2F 25 " (cutoff:3.500A) Processing helix chain '2F' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2F 51 " --> pdb=" O GLY2F 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL2F 54 " --> pdb=" O VAL2F 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2F 56 " --> pdb=" O ILE2F 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL2F 58 " --> pdb=" O PHE2F 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2F 60 " --> pdb=" O THR2F 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR2F 61 " --> pdb=" O VAL2F 58 " (cutoff:3.500A) Processing helix chain '2G' and resid 11 through 15 Processing helix chain '2G' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE2G 26 " --> pdb=" O MET2G 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU2G 29 " --> pdb=" O ILE2G 25 " (cutoff:3.500A) Processing helix chain '2G' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2G 51 " --> pdb=" O GLY2G 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL2G 54 " --> pdb=" O VAL2G 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2G 56 " --> pdb=" O ILE2G 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL2G 58 " --> pdb=" O PHE2G 55 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU2G 60 " --> pdb=" O THR2G 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2G 61 " --> pdb=" O VAL2G 58 " (cutoff:3.500A) Processing helix chain '2H' and resid 11 through 15 Processing helix chain '2H' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE2H 26 " --> pdb=" O MET2H 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2H 29 " --> pdb=" O ILE2H 25 " (cutoff:3.500A) Processing helix chain '2H' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2H 51 " --> pdb=" O GLY2H 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2H 54 " --> pdb=" O VAL2H 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2H 56 " --> pdb=" O ILE2H 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2H 58 " --> pdb=" O PHE2H 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2H 60 " --> pdb=" O THR2H 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2H 61 " --> pdb=" O VAL2H 58 " (cutoff:3.500A) Processing helix chain '2I' and resid 11 through 15 Processing helix chain '2I' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE2I 26 " --> pdb=" O MET2I 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2I 29 " --> pdb=" O ILE2I 25 " (cutoff:3.500A) Processing helix chain '2I' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2I 51 " --> pdb=" O GLY2I 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2I 54 " --> pdb=" O VAL2I 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2I 56 " --> pdb=" O ILE2I 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2I 58 " --> pdb=" O PHE2I 55 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU2I 60 " --> pdb=" O THR2I 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2I 61 " --> pdb=" O VAL2I 58 " (cutoff:3.500A) Processing helix chain '2J' and resid 11 through 15 Processing helix chain '2J' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE2J 26 " --> pdb=" O MET2J 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2J 29 " --> pdb=" O ILE2J 25 " (cutoff:3.500A) Processing helix chain '2J' and resid 46 through 62 removed outlier: 3.673A pdb=" N VAL2J 51 " --> pdb=" O GLY2J 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2J 54 " --> pdb=" O VAL2J 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2J 56 " --> pdb=" O ILE2J 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2J 58 " --> pdb=" O PHE2J 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2J 60 " --> pdb=" O THR2J 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2J 61 " --> pdb=" O VAL2J 58 " (cutoff:3.500A) Processing helix chain '2K' and resid 11 through 15 Processing helix chain '2K' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE2K 26 " --> pdb=" O MET2K 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU2K 29 " --> pdb=" O ILE2K 25 " (cutoff:3.500A) Processing helix chain '2K' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL2K 51 " --> pdb=" O GLY2K 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL2K 54 " --> pdb=" O VAL2K 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR2K 56 " --> pdb=" O ILE2K 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2K 58 " --> pdb=" O PHE2K 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU2K 60 " --> pdb=" O THR2K 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR2K 61 " --> pdb=" O VAL2K 58 " (cutoff:3.500A) Processing helix chain '2L' and resid 11 through 15 Processing helix chain '2L' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE2L 26 " --> pdb=" O MET2L 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2L 29 " --> pdb=" O ILE2L 25 " (cutoff:3.500A) Processing helix chain '2L' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2L 51 " --> pdb=" O GLY2L 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2L 54 " --> pdb=" O VAL2L 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2L 56 " --> pdb=" O ILE2L 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2L 58 " --> pdb=" O PHE2L 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2L 60 " --> pdb=" O THR2L 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR2L 61 " --> pdb=" O VAL2L 58 " (cutoff:3.500A) Processing helix chain '2M' and resid 11 through 15 Processing helix chain '2M' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE2M 26 " --> pdb=" O MET2M 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU2M 29 " --> pdb=" O ILE2M 25 " (cutoff:3.500A) Processing helix chain '2M' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2M 51 " --> pdb=" O GLY2M 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2M 54 " --> pdb=" O VAL2M 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2M 56 " --> pdb=" O ILE2M 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL2M 58 " --> pdb=" O PHE2M 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU2M 60 " --> pdb=" O THR2M 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR2M 61 " --> pdb=" O VAL2M 58 " (cutoff:3.500A) Processing helix chain '2N' and resid 11 through 15 Processing helix chain '2N' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE2N 26 " --> pdb=" O MET2N 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2N 29 " --> pdb=" O ILE2N 25 " (cutoff:3.500A) Processing helix chain '2N' and resid 46 through 62 removed outlier: 3.673A pdb=" N VAL2N 51 " --> pdb=" O GLY2N 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL2N 54 " --> pdb=" O VAL2N 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2N 56 " --> pdb=" O ILE2N 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL2N 58 " --> pdb=" O PHE2N 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2N 60 " --> pdb=" O THR2N 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR2N 61 " --> pdb=" O VAL2N 58 " (cutoff:3.500A) Processing helix chain '2O' and resid 11 through 15 Processing helix chain '2O' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE2O 26 " --> pdb=" O MET2O 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU2O 29 " --> pdb=" O ILE2O 25 " (cutoff:3.500A) Processing helix chain '2O' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL2O 51 " --> pdb=" O GLY2O 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL2O 54 " --> pdb=" O VAL2O 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR2O 56 " --> pdb=" O ILE2O 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL2O 58 " --> pdb=" O PHE2O 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU2O 60 " --> pdb=" O THR2O 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR2O 61 " --> pdb=" O VAL2O 58 " (cutoff:3.500A) Processing helix chain '2P' and resid 11 through 15 Processing helix chain '2P' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE2P 26 " --> pdb=" O MET2P 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU2P 29 " --> pdb=" O ILE2P 25 " (cutoff:3.500A) Processing helix chain '2P' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL2P 51 " --> pdb=" O GLY2P 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL2P 54 " --> pdb=" O VAL2P 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR2P 56 " --> pdb=" O ILE2P 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL2P 58 " --> pdb=" O PHE2P 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU2P 60 " --> pdb=" O THR2P 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR2P 61 " --> pdb=" O VAL2P 58 " (cutoff:3.500A) Processing helix chain '3A' and resid 11 through 15 Processing helix chain '3A' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3A 26 " --> pdb=" O MET3A 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3A 29 " --> pdb=" O ILE3A 25 " (cutoff:3.500A) Processing helix chain '3A' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL3A 51 " --> pdb=" O GLY3A 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3A 54 " --> pdb=" O VAL3A 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3A 56 " --> pdb=" O ILE3A 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL3A 58 " --> pdb=" O PHE3A 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3A 60 " --> pdb=" O THR3A 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR3A 61 " --> pdb=" O VAL3A 58 " (cutoff:3.500A) Processing helix chain '3B' and resid 11 through 15 Processing helix chain '3B' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3B 26 " --> pdb=" O MET3B 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU3B 29 " --> pdb=" O ILE3B 25 " (cutoff:3.500A) Processing helix chain '3B' and resid 46 through 62 removed outlier: 3.677A pdb=" N VAL3B 51 " --> pdb=" O GLY3B 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3B 54 " --> pdb=" O VAL3B 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3B 56 " --> pdb=" O ILE3B 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3B 58 " --> pdb=" O PHE3B 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3B 60 " --> pdb=" O THR3B 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR3B 61 " --> pdb=" O VAL3B 58 " (cutoff:3.500A) Processing helix chain '3C' and resid 11 through 15 Processing helix chain '3C' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3C 26 " --> pdb=" O MET3C 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU3C 29 " --> pdb=" O ILE3C 25 " (cutoff:3.500A) Processing helix chain '3C' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL3C 51 " --> pdb=" O GLY3C 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3C 54 " --> pdb=" O VAL3C 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3C 56 " --> pdb=" O ILE3C 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL3C 58 " --> pdb=" O PHE3C 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3C 60 " --> pdb=" O THR3C 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3C 61 " --> pdb=" O VAL3C 58 " (cutoff:3.500A) Processing helix chain '3D' and resid 11 through 15 Processing helix chain '3D' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3D 26 " --> pdb=" O MET3D 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU3D 29 " --> pdb=" O ILE3D 25 " (cutoff:3.500A) Processing helix chain '3D' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3D 51 " --> pdb=" O GLY3D 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3D 54 " --> pdb=" O VAL3D 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3D 56 " --> pdb=" O ILE3D 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3D 58 " --> pdb=" O PHE3D 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3D 60 " --> pdb=" O THR3D 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3D 61 " --> pdb=" O VAL3D 58 " (cutoff:3.500A) Processing helix chain '3E' and resid 11 through 15 Processing helix chain '3E' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3E 26 " --> pdb=" O MET3E 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3E 29 " --> pdb=" O ILE3E 25 " (cutoff:3.500A) Processing helix chain '3E' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3E 51 " --> pdb=" O GLY3E 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3E 54 " --> pdb=" O VAL3E 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3E 56 " --> pdb=" O ILE3E 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3E 58 " --> pdb=" O PHE3E 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3E 60 " --> pdb=" O THR3E 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3E 61 " --> pdb=" O VAL3E 58 " (cutoff:3.500A) Processing helix chain '3F' and resid 11 through 15 Processing helix chain '3F' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE3F 26 " --> pdb=" O MET3F 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3F 29 " --> pdb=" O ILE3F 25 " (cutoff:3.500A) Processing helix chain '3F' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3F 51 " --> pdb=" O GLY3F 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL3F 54 " --> pdb=" O VAL3F 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3F 56 " --> pdb=" O ILE3F 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3F 58 " --> pdb=" O PHE3F 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3F 60 " --> pdb=" O THR3F 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3F 61 " --> pdb=" O VAL3F 58 " (cutoff:3.500A) Processing helix chain '3G' and resid 11 through 15 Processing helix chain '3G' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE3G 26 " --> pdb=" O MET3G 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU3G 29 " --> pdb=" O ILE3G 25 " (cutoff:3.500A) Processing helix chain '3G' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3G 51 " --> pdb=" O GLY3G 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3G 54 " --> pdb=" O VAL3G 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3G 56 " --> pdb=" O ILE3G 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL3G 58 " --> pdb=" O PHE3G 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3G 60 " --> pdb=" O THR3G 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3G 61 " --> pdb=" O VAL3G 58 " (cutoff:3.500A) Processing helix chain '3H' and resid 11 through 15 Processing helix chain '3H' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE3H 26 " --> pdb=" O MET3H 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU3H 29 " --> pdb=" O ILE3H 25 " (cutoff:3.500A) Processing helix chain '3H' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL3H 51 " --> pdb=" O GLY3H 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3H 54 " --> pdb=" O VAL3H 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3H 56 " --> pdb=" O ILE3H 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3H 58 " --> pdb=" O PHE3H 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3H 60 " --> pdb=" O THR3H 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3H 61 " --> pdb=" O VAL3H 58 " (cutoff:3.500A) Processing helix chain '3I' and resid 11 through 15 Processing helix chain '3I' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE3I 26 " --> pdb=" O MET3I 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3I 29 " --> pdb=" O ILE3I 25 " (cutoff:3.500A) Processing helix chain '3I' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3I 51 " --> pdb=" O GLY3I 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3I 54 " --> pdb=" O VAL3I 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3I 56 " --> pdb=" O ILE3I 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3I 58 " --> pdb=" O PHE3I 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3I 60 " --> pdb=" O THR3I 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3I 61 " --> pdb=" O VAL3I 58 " (cutoff:3.500A) Processing helix chain '3J' and resid 11 through 15 Processing helix chain '3J' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE3J 26 " --> pdb=" O MET3J 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU3J 29 " --> pdb=" O ILE3J 25 " (cutoff:3.500A) Processing helix chain '3J' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL3J 51 " --> pdb=" O GLY3J 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3J 54 " --> pdb=" O VAL3J 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR3J 56 " --> pdb=" O ILE3J 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL3J 58 " --> pdb=" O PHE3J 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3J 60 " --> pdb=" O THR3J 57 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N THR3J 61 " --> pdb=" O VAL3J 58 " (cutoff:3.500A) Processing helix chain '3K' and resid 11 through 15 Processing helix chain '3K' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE3K 26 " --> pdb=" O MET3K 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3K 29 " --> pdb=" O ILE3K 25 " (cutoff:3.500A) Processing helix chain '3K' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3K 51 " --> pdb=" O GLY3K 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3K 54 " --> pdb=" O VAL3K 51 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N THR3K 56 " --> pdb=" O ILE3K 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3K 58 " --> pdb=" O PHE3K 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3K 60 " --> pdb=" O THR3K 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3K 61 " --> pdb=" O VAL3K 58 " (cutoff:3.500A) Processing helix chain '3L' and resid 11 through 15 Processing helix chain '3L' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE3L 26 " --> pdb=" O MET3L 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU3L 29 " --> pdb=" O ILE3L 25 " (cutoff:3.500A) Processing helix chain '3L' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL3L 51 " --> pdb=" O GLY3L 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3L 54 " --> pdb=" O VAL3L 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR3L 56 " --> pdb=" O ILE3L 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL3L 58 " --> pdb=" O PHE3L 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3L 60 " --> pdb=" O THR3L 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3L 61 " --> pdb=" O VAL3L 58 " (cutoff:3.500A) Processing helix chain '3M' and resid 11 through 15 Processing helix chain '3M' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE3M 26 " --> pdb=" O MET3M 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3M 29 " --> pdb=" O ILE3M 25 " (cutoff:3.500A) Processing helix chain '3M' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3M 51 " --> pdb=" O GLY3M 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL3M 54 " --> pdb=" O VAL3M 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3M 56 " --> pdb=" O ILE3M 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL3M 58 " --> pdb=" O PHE3M 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3M 60 " --> pdb=" O THR3M 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3M 61 " --> pdb=" O VAL3M 58 " (cutoff:3.500A) Processing helix chain '3N' and resid 11 through 15 Processing helix chain '3N' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE3N 26 " --> pdb=" O MET3N 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3N 29 " --> pdb=" O ILE3N 25 " (cutoff:3.500A) Processing helix chain '3N' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL3N 51 " --> pdb=" O GLY3N 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3N 54 " --> pdb=" O VAL3N 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR3N 56 " --> pdb=" O ILE3N 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL3N 58 " --> pdb=" O PHE3N 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU3N 60 " --> pdb=" O THR3N 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3N 61 " --> pdb=" O VAL3N 58 " (cutoff:3.500A) Processing helix chain '3O' and resid 11 through 15 Processing helix chain '3O' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE3O 26 " --> pdb=" O MET3O 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU3O 29 " --> pdb=" O ILE3O 25 " (cutoff:3.500A) Processing helix chain '3O' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL3O 51 " --> pdb=" O GLY3O 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3O 54 " --> pdb=" O VAL3O 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3O 56 " --> pdb=" O ILE3O 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL3O 58 " --> pdb=" O PHE3O 55 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU3O 60 " --> pdb=" O THR3O 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR3O 61 " --> pdb=" O VAL3O 58 " (cutoff:3.500A) Processing helix chain '3P' and resid 11 through 15 Processing helix chain '3P' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE3P 26 " --> pdb=" O MET3P 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU3P 29 " --> pdb=" O ILE3P 25 " (cutoff:3.500A) Processing helix chain '3P' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL3P 51 " --> pdb=" O GLY3P 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL3P 54 " --> pdb=" O VAL3P 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR3P 56 " --> pdb=" O ILE3P 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL3P 58 " --> pdb=" O PHE3P 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU3P 60 " --> pdb=" O THR3P 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR3P 61 " --> pdb=" O VAL3P 58 " (cutoff:3.500A) Processing helix chain '4A' and resid 11 through 15 Processing helix chain '4A' and resid 21 through 38 removed outlier: 3.528A pdb=" N ILE4A 26 " --> pdb=" O MET4A 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU4A 29 " --> pdb=" O ILE4A 25 " (cutoff:3.500A) Processing helix chain '4A' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL4A 51 " --> pdb=" O GLY4A 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4A 54 " --> pdb=" O VAL4A 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4A 56 " --> pdb=" O ILE4A 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL4A 58 " --> pdb=" O PHE4A 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4A 60 " --> pdb=" O THR4A 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4A 61 " --> pdb=" O VAL4A 58 " (cutoff:3.500A) Processing helix chain '4B' and resid 11 through 15 Processing helix chain '4B' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE4B 26 " --> pdb=" O MET4B 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4B 29 " --> pdb=" O ILE4B 25 " (cutoff:3.500A) Processing helix chain '4B' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL4B 51 " --> pdb=" O GLY4B 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4B 54 " --> pdb=" O VAL4B 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4B 56 " --> pdb=" O ILE4B 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4B 58 " --> pdb=" O PHE4B 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4B 60 " --> pdb=" O THR4B 57 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR4B 61 " --> pdb=" O VAL4B 58 " (cutoff:3.500A) Processing helix chain '4C' and resid 11 through 15 Processing helix chain '4C' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE4C 26 " --> pdb=" O MET4C 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU4C 29 " --> pdb=" O ILE4C 25 " (cutoff:3.500A) Processing helix chain '4C' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4C 51 " --> pdb=" O GLY4C 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4C 54 " --> pdb=" O VAL4C 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4C 56 " --> pdb=" O ILE4C 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4C 58 " --> pdb=" O PHE4C 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4C 60 " --> pdb=" O THR4C 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4C 61 " --> pdb=" O VAL4C 58 " (cutoff:3.500A) Processing helix chain '4D' and resid 11 through 15 Processing helix chain '4D' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE4D 26 " --> pdb=" O MET4D 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4D 29 " --> pdb=" O ILE4D 25 " (cutoff:3.500A) Processing helix chain '4D' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL4D 51 " --> pdb=" O GLY4D 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4D 54 " --> pdb=" O VAL4D 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4D 56 " --> pdb=" O ILE4D 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4D 58 " --> pdb=" O PHE4D 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4D 60 " --> pdb=" O THR4D 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4D 61 " --> pdb=" O VAL4D 58 " (cutoff:3.500A) Processing helix chain '4E' and resid 11 through 15 Processing helix chain '4E' and resid 21 through 38 removed outlier: 3.528A pdb=" N ILE4E 26 " --> pdb=" O MET4E 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4E 29 " --> pdb=" O ILE4E 25 " (cutoff:3.500A) Processing helix chain '4E' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4E 51 " --> pdb=" O GLY4E 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4E 54 " --> pdb=" O VAL4E 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4E 56 " --> pdb=" O ILE4E 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4E 58 " --> pdb=" O PHE4E 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4E 60 " --> pdb=" O THR4E 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4E 61 " --> pdb=" O VAL4E 58 " (cutoff:3.500A) Processing helix chain '4F' and resid 11 through 15 Processing helix chain '4F' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE4F 26 " --> pdb=" O MET4F 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4F 29 " --> pdb=" O ILE4F 25 " (cutoff:3.500A) Processing helix chain '4F' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL4F 51 " --> pdb=" O GLY4F 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4F 54 " --> pdb=" O VAL4F 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4F 56 " --> pdb=" O ILE4F 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL4F 58 " --> pdb=" O PHE4F 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4F 60 " --> pdb=" O THR4F 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4F 61 " --> pdb=" O VAL4F 58 " (cutoff:3.500A) Processing helix chain '4G' and resid 11 through 15 Processing helix chain '4G' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE4G 26 " --> pdb=" O MET4G 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU4G 29 " --> pdb=" O ILE4G 25 " (cutoff:3.500A) Processing helix chain '4G' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4G 51 " --> pdb=" O GLY4G 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL4G 54 " --> pdb=" O VAL4G 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4G 56 " --> pdb=" O ILE4G 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL4G 58 " --> pdb=" O PHE4G 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4G 60 " --> pdb=" O THR4G 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4G 61 " --> pdb=" O VAL4G 58 " (cutoff:3.500A) Processing helix chain '4H' and resid 11 through 15 Processing helix chain '4H' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE4H 26 " --> pdb=" O MET4H 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU4H 29 " --> pdb=" O ILE4H 25 " (cutoff:3.500A) Processing helix chain '4H' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL4H 51 " --> pdb=" O GLY4H 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL4H 54 " --> pdb=" O VAL4H 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4H 56 " --> pdb=" O ILE4H 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL4H 58 " --> pdb=" O PHE4H 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4H 60 " --> pdb=" O THR4H 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4H 61 " --> pdb=" O VAL4H 58 " (cutoff:3.500A) Processing helix chain '4I' and resid 11 through 15 Processing helix chain '4I' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE4I 26 " --> pdb=" O MET4I 22 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU4I 29 " --> pdb=" O ILE4I 25 " (cutoff:3.500A) Processing helix chain '4I' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4I 51 " --> pdb=" O GLY4I 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL4I 54 " --> pdb=" O VAL4I 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4I 56 " --> pdb=" O ILE4I 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4I 58 " --> pdb=" O PHE4I 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4I 60 " --> pdb=" O THR4I 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4I 61 " --> pdb=" O VAL4I 58 " (cutoff:3.500A) Processing helix chain '4J' and resid 11 through 15 Processing helix chain '4J' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4J 26 " --> pdb=" O MET4J 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4J 29 " --> pdb=" O ILE4J 25 " (cutoff:3.500A) Processing helix chain '4J' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL4J 51 " --> pdb=" O GLY4J 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4J 54 " --> pdb=" O VAL4J 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4J 56 " --> pdb=" O ILE4J 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4J 58 " --> pdb=" O PHE4J 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4J 60 " --> pdb=" O THR4J 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4J 61 " --> pdb=" O VAL4J 58 " (cutoff:3.500A) Processing helix chain '4K' and resid 11 through 15 Processing helix chain '4K' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4K 26 " --> pdb=" O MET4K 22 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLU4K 29 " --> pdb=" O ILE4K 25 " (cutoff:3.500A) Processing helix chain '4K' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL4K 51 " --> pdb=" O GLY4K 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4K 54 " --> pdb=" O VAL4K 51 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N THR4K 56 " --> pdb=" O ILE4K 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL4K 58 " --> pdb=" O PHE4K 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4K 60 " --> pdb=" O THR4K 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4K 61 " --> pdb=" O VAL4K 58 " (cutoff:3.500A) Processing helix chain '4L' and resid 11 through 15 Processing helix chain '4L' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE4L 26 " --> pdb=" O MET4L 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4L 29 " --> pdb=" O ILE4L 25 " (cutoff:3.500A) Processing helix chain '4L' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4L 51 " --> pdb=" O GLY4L 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL4L 54 " --> pdb=" O VAL4L 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4L 56 " --> pdb=" O ILE4L 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL4L 58 " --> pdb=" O PHE4L 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4L 60 " --> pdb=" O THR4L 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4L 61 " --> pdb=" O VAL4L 58 " (cutoff:3.500A) Processing helix chain '4M' and resid 11 through 15 Processing helix chain '4M' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4M 26 " --> pdb=" O MET4M 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4M 29 " --> pdb=" O ILE4M 25 " (cutoff:3.500A) Processing helix chain '4M' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4M 51 " --> pdb=" O GLY4M 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL4M 54 " --> pdb=" O VAL4M 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR4M 56 " --> pdb=" O ILE4M 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL4M 58 " --> pdb=" O PHE4M 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4M 60 " --> pdb=" O THR4M 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4M 61 " --> pdb=" O VAL4M 58 " (cutoff:3.500A) Processing helix chain '4N' and resid 11 through 15 Processing helix chain '4N' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4N 26 " --> pdb=" O MET4N 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4N 29 " --> pdb=" O ILE4N 25 " (cutoff:3.500A) Processing helix chain '4N' and resid 46 through 62 removed outlier: 3.673A pdb=" N VAL4N 51 " --> pdb=" O GLY4N 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL4N 54 " --> pdb=" O VAL4N 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4N 56 " --> pdb=" O ILE4N 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL4N 58 " --> pdb=" O PHE4N 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4N 60 " --> pdb=" O THR4N 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR4N 61 " --> pdb=" O VAL4N 58 " (cutoff:3.500A) Processing helix chain '4O' and resid 11 through 15 Processing helix chain '4O' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4O 26 " --> pdb=" O MET4O 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU4O 29 " --> pdb=" O ILE4O 25 " (cutoff:3.500A) Processing helix chain '4O' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL4O 51 " --> pdb=" O GLY4O 48 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N VAL4O 54 " --> pdb=" O VAL4O 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4O 56 " --> pdb=" O ILE4O 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL4O 58 " --> pdb=" O PHE4O 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU4O 60 " --> pdb=" O THR4O 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR4O 61 " --> pdb=" O VAL4O 58 " (cutoff:3.500A) Processing helix chain '4P' and resid 11 through 15 Processing helix chain '4P' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE4P 26 " --> pdb=" O MET4P 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU4P 29 " --> pdb=" O ILE4P 25 " (cutoff:3.500A) Processing helix chain '4P' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL4P 51 " --> pdb=" O GLY4P 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL4P 54 " --> pdb=" O VAL4P 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR4P 56 " --> pdb=" O ILE4P 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL4P 58 " --> pdb=" O PHE4P 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU4P 60 " --> pdb=" O THR4P 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR4P 61 " --> pdb=" O VAL4P 58 " (cutoff:3.500A) Processing helix chain '5A' and resid 11 through 15 Processing helix chain '5A' and resid 21 through 38 removed outlier: 3.528A pdb=" N ILE5A 26 " --> pdb=" O MET5A 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5A 29 " --> pdb=" O ILE5A 25 " (cutoff:3.500A) Processing helix chain '5A' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL5A 51 " --> pdb=" O GLY5A 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL5A 54 " --> pdb=" O VAL5A 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5A 56 " --> pdb=" O ILE5A 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL5A 58 " --> pdb=" O PHE5A 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5A 60 " --> pdb=" O THR5A 57 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR5A 61 " --> pdb=" O VAL5A 58 " (cutoff:3.500A) Processing helix chain '5B' and resid 11 through 15 Processing helix chain '5B' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE5B 26 " --> pdb=" O MET5B 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5B 29 " --> pdb=" O ILE5B 25 " (cutoff:3.500A) Processing helix chain '5B' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5B 51 " --> pdb=" O GLY5B 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5B 54 " --> pdb=" O VAL5B 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5B 56 " --> pdb=" O ILE5B 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5B 58 " --> pdb=" O PHE5B 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5B 60 " --> pdb=" O THR5B 57 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR5B 61 " --> pdb=" O VAL5B 58 " (cutoff:3.500A) Processing helix chain '5C' and resid 11 through 15 Processing helix chain '5C' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE5C 26 " --> pdb=" O MET5C 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5C 29 " --> pdb=" O ILE5C 25 " (cutoff:3.500A) Processing helix chain '5C' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL5C 51 " --> pdb=" O GLY5C 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5C 54 " --> pdb=" O VAL5C 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5C 56 " --> pdb=" O ILE5C 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5C 58 " --> pdb=" O PHE5C 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5C 60 " --> pdb=" O THR5C 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5C 61 " --> pdb=" O VAL5C 58 " (cutoff:3.500A) Processing helix chain '5D' and resid 11 through 15 Processing helix chain '5D' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE5D 26 " --> pdb=" O MET5D 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5D 29 " --> pdb=" O ILE5D 25 " (cutoff:3.500A) Processing helix chain '5D' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL5D 51 " --> pdb=" O GLY5D 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5D 54 " --> pdb=" O VAL5D 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR5D 56 " --> pdb=" O ILE5D 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL5D 58 " --> pdb=" O PHE5D 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5D 60 " --> pdb=" O THR5D 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5D 61 " --> pdb=" O VAL5D 58 " (cutoff:3.500A) Processing helix chain '5E' and resid 11 through 15 Processing helix chain '5E' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE5E 26 " --> pdb=" O MET5E 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5E 29 " --> pdb=" O ILE5E 25 " (cutoff:3.500A) Processing helix chain '5E' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5E 51 " --> pdb=" O GLY5E 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5E 54 " --> pdb=" O VAL5E 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR5E 56 " --> pdb=" O ILE5E 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL5E 58 " --> pdb=" O PHE5E 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5E 60 " --> pdb=" O THR5E 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5E 61 " --> pdb=" O VAL5E 58 " (cutoff:3.500A) Processing helix chain '5F' and resid 11 through 15 Processing helix chain '5F' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5F 26 " --> pdb=" O MET5F 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5F 29 " --> pdb=" O ILE5F 25 " (cutoff:3.500A) Processing helix chain '5F' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL5F 51 " --> pdb=" O GLY5F 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5F 54 " --> pdb=" O VAL5F 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5F 56 " --> pdb=" O ILE5F 53 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL5F 58 " --> pdb=" O PHE5F 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5F 60 " --> pdb=" O THR5F 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5F 61 " --> pdb=" O VAL5F 58 " (cutoff:3.500A) Processing helix chain '5G' and resid 11 through 15 Processing helix chain '5G' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5G 26 " --> pdb=" O MET5G 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5G 29 " --> pdb=" O ILE5G 25 " (cutoff:3.500A) Processing helix chain '5G' and resid 46 through 62 removed outlier: 3.676A pdb=" N VAL5G 51 " --> pdb=" O GLY5G 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5G 54 " --> pdb=" O VAL5G 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR5G 56 " --> pdb=" O ILE5G 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL5G 58 " --> pdb=" O PHE5G 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5G 60 " --> pdb=" O THR5G 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5G 61 " --> pdb=" O VAL5G 58 " (cutoff:3.500A) Processing helix chain '5H' and resid 11 through 15 Processing helix chain '5H' and resid 21 through 38 removed outlier: 3.529A pdb=" N ILE5H 26 " --> pdb=" O MET5H 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5H 29 " --> pdb=" O ILE5H 25 " (cutoff:3.500A) Processing helix chain '5H' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5H 51 " --> pdb=" O GLY5H 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5H 54 " --> pdb=" O VAL5H 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5H 56 " --> pdb=" O ILE5H 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5H 58 " --> pdb=" O PHE5H 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5H 60 " --> pdb=" O THR5H 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5H 61 " --> pdb=" O VAL5H 58 " (cutoff:3.500A) Processing helix chain '5I' and resid 11 through 15 Processing helix chain '5I' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5I 26 " --> pdb=" O MET5I 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5I 29 " --> pdb=" O ILE5I 25 " (cutoff:3.500A) Processing helix chain '5I' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5I 51 " --> pdb=" O GLY5I 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5I 54 " --> pdb=" O VAL5I 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR5I 56 " --> pdb=" O ILE5I 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5I 58 " --> pdb=" O PHE5I 55 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU5I 60 " --> pdb=" O THR5I 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5I 61 " --> pdb=" O VAL5I 58 " (cutoff:3.500A) Processing helix chain '5J' and resid 11 through 15 Processing helix chain '5J' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5J 26 " --> pdb=" O MET5J 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5J 29 " --> pdb=" O ILE5J 25 " (cutoff:3.500A) Processing helix chain '5J' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL5J 51 " --> pdb=" O GLY5J 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5J 54 " --> pdb=" O VAL5J 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR5J 56 " --> pdb=" O ILE5J 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5J 58 " --> pdb=" O PHE5J 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5J 60 " --> pdb=" O THR5J 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5J 61 " --> pdb=" O VAL5J 58 " (cutoff:3.500A) Processing helix chain '5K' and resid 11 through 15 Processing helix chain '5K' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5K 26 " --> pdb=" O MET5K 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5K 29 " --> pdb=" O ILE5K 25 " (cutoff:3.500A) Processing helix chain '5K' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL5K 51 " --> pdb=" O GLY5K 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5K 54 " --> pdb=" O VAL5K 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR5K 56 " --> pdb=" O ILE5K 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5K 58 " --> pdb=" O PHE5K 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5K 60 " --> pdb=" O THR5K 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5K 61 " --> pdb=" O VAL5K 58 " (cutoff:3.500A) Processing helix chain '5L' and resid 11 through 15 Processing helix chain '5L' and resid 21 through 38 removed outlier: 3.530A pdb=" N ILE5L 26 " --> pdb=" O MET5L 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU5L 29 " --> pdb=" O ILE5L 25 " (cutoff:3.500A) Processing helix chain '5L' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5L 51 " --> pdb=" O GLY5L 48 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL5L 54 " --> pdb=" O VAL5L 51 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR5L 56 " --> pdb=" O ILE5L 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5L 58 " --> pdb=" O PHE5L 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5L 60 " --> pdb=" O THR5L 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5L 61 " --> pdb=" O VAL5L 58 " (cutoff:3.500A) Processing helix chain '5M' and resid 11 through 15 Processing helix chain '5M' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE5M 26 " --> pdb=" O MET5M 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5M 29 " --> pdb=" O ILE5M 25 " (cutoff:3.500A) Processing helix chain '5M' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5M 51 " --> pdb=" O GLY5M 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5M 54 " --> pdb=" O VAL5M 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5M 56 " --> pdb=" O ILE5M 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL5M 58 " --> pdb=" O PHE5M 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5M 60 " --> pdb=" O THR5M 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5M 61 " --> pdb=" O VAL5M 58 " (cutoff:3.500A) Processing helix chain '5N' and resid 11 through 15 Processing helix chain '5N' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE5N 26 " --> pdb=" O MET5N 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5N 29 " --> pdb=" O ILE5N 25 " (cutoff:3.500A) Processing helix chain '5N' and resid 46 through 62 removed outlier: 3.674A pdb=" N VAL5N 51 " --> pdb=" O GLY5N 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5N 54 " --> pdb=" O VAL5N 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5N 56 " --> pdb=" O ILE5N 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL5N 58 " --> pdb=" O PHE5N 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5N 60 " --> pdb=" O THR5N 57 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR5N 61 " --> pdb=" O VAL5N 58 " (cutoff:3.500A) Processing helix chain '5O' and resid 11 through 15 Processing helix chain '5O' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE5O 26 " --> pdb=" O MET5O 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5O 29 " --> pdb=" O ILE5O 25 " (cutoff:3.500A) Processing helix chain '5O' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5O 51 " --> pdb=" O GLY5O 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5O 54 " --> pdb=" O VAL5O 51 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR5O 56 " --> pdb=" O ILE5O 53 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL5O 58 " --> pdb=" O PHE5O 55 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU5O 60 " --> pdb=" O THR5O 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5O 61 " --> pdb=" O VAL5O 58 " (cutoff:3.500A) Processing helix chain '5P' and resid 11 through 15 Processing helix chain '5P' and resid 21 through 38 removed outlier: 3.531A pdb=" N ILE5P 26 " --> pdb=" O MET5P 22 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU5P 29 " --> pdb=" O ILE5P 25 " (cutoff:3.500A) Processing helix chain '5P' and resid 46 through 62 removed outlier: 3.675A pdb=" N VAL5P 51 " --> pdb=" O GLY5P 48 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL5P 54 " --> pdb=" O VAL5P 51 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR5P 56 " --> pdb=" O ILE5P 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL5P 58 " --> pdb=" O PHE5P 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU5P 60 " --> pdb=" O THR5P 57 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR5P 61 " --> pdb=" O VAL5P 58 " (cutoff:3.500A) 1680 hydrogen bonds defined for protein. 3120 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: 10.71 Time building geometry restraints manager: 16.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 6099 1.32 - 1.44: 8736 1.44 - 1.56: 26055 1.56 - 1.68: 150 1.68 - 1.80: 560 Bond restraints: 41600 Sorted by residual: bond pdb=" C15 LHG4J 101 " pdb=" C16 LHG4J 101 " ideal model delta sigma weight residual 1.524 1.315 0.209 2.00e-02 2.50e+03 1.09e+02 bond pdb=" C15 LHG2L 101 " pdb=" C16 LHG2L 101 " ideal model delta sigma weight residual 1.524 1.315 0.209 2.00e-02 2.50e+03 1.09e+02 bond pdb=" C15 LHG4I 101 " pdb=" C16 LHG4I 101 " ideal model delta sigma weight residual 1.524 1.315 0.209 2.00e-02 2.50e+03 1.09e+02 bond pdb=" C15 LHG3J 101 " pdb=" C16 LHG3J 101 " ideal model delta sigma weight residual 1.524 1.315 0.209 2.00e-02 2.50e+03 1.09e+02 bond pdb=" C15 LHG5J 101 " pdb=" C16 LHG5J 101 " ideal model delta sigma weight residual 1.524 1.315 0.209 2.00e-02 2.50e+03 1.09e+02 ... (remaining 41595 not shown) Histogram of bond angle deviations from ideal: 100.18 - 105.40: 315 105.40 - 110.63: 13519 110.63 - 115.85: 15600 115.85 - 121.07: 17379 121.07 - 126.29: 8597 Bond angle restraints: 55410 Sorted by residual: angle pdb=" C15 LHG5L 101 " pdb=" C16 LHG5L 101 " pdb=" C17 LHG5L 101 " ideal model delta sigma weight residual 112.69 126.29 -13.60 3.00e+00 1.11e-01 2.06e+01 angle pdb=" C15 LHG4K 101 " pdb=" C16 LHG4K 101 " pdb=" C17 LHG4K 101 " ideal model delta sigma weight residual 112.69 126.27 -13.58 3.00e+00 1.11e-01 2.05e+01 angle pdb=" C15 LHG2K 101 " pdb=" C16 LHG2K 101 " pdb=" C17 LHG2K 101 " ideal model delta sigma weight residual 112.69 126.27 -13.58 3.00e+00 1.11e-01 2.05e+01 angle pdb=" C15 LHG2L 101 " pdb=" C16 LHG2L 101 " pdb=" C17 LHG2L 101 " ideal model delta sigma weight residual 112.69 126.25 -13.56 3.00e+00 1.11e-01 2.04e+01 angle pdb=" C15 LHG5K 101 " pdb=" C16 LHG5K 101 " pdb=" C17 LHG5K 101 " ideal model delta sigma weight residual 112.69 126.24 -13.55 3.00e+00 1.11e-01 2.04e+01 ... (remaining 55405 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.23: 23025 17.23 - 34.47: 1314 34.47 - 51.70: 896 51.70 - 68.94: 225 68.94 - 86.17: 315 Dihedral angle restraints: 25775 sinusoidal: 11615 harmonic: 14160 Sorted by residual: dihedral pdb=" CA GLY2C 7 " pdb=" C GLY2C 7 " pdb=" N LYS2C 8 " pdb=" CA LYS2C 8 " ideal model delta harmonic sigma weight residual 180.00 93.83 86.17 0 5.00e+00 4.00e-02 2.97e+02 dihedral pdb=" CA GLY3C 7 " pdb=" C GLY3C 7 " pdb=" N LYS3C 8 " pdb=" CA LYS3C 8 " ideal model delta harmonic sigma weight residual 180.00 93.88 86.12 0 5.00e+00 4.00e-02 2.97e+02 dihedral pdb=" CA GLY2B 7 " pdb=" C GLY2B 7 " pdb=" N LYS2B 8 " pdb=" CA LYS2B 8 " ideal model delta harmonic sigma weight residual 180.00 93.88 86.12 0 5.00e+00 4.00e-02 2.97e+02 ... (remaining 25772 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 3643 0.029 - 0.058: 2324 0.058 - 0.088: 1046 0.088 - 0.117: 97 0.117 - 0.146: 80 Chirality restraints: 7190 Sorted by residual: chirality pdb=" CB VAL5H 32 " pdb=" CA VAL5H 32 " pdb=" CG1 VAL5H 32 " pdb=" CG2 VAL5H 32 " both_signs ideal model delta sigma weight residual False -2.63 -2.48 -0.15 2.00e-01 2.50e+01 5.32e-01 chirality pdb=" CB VAL4F 32 " pdb=" CA VAL4F 32 " pdb=" CG1 VAL4F 32 " pdb=" CG2 VAL4F 32 " both_signs ideal model delta sigma weight residual False -2.63 -2.48 -0.15 2.00e-01 2.50e+01 5.29e-01 chirality pdb=" CB VAL3H 32 " pdb=" CA VAL3H 32 " pdb=" CG1 VAL3H 32 " pdb=" CG2 VAL3H 32 " both_signs ideal model delta sigma weight residual False -2.63 -2.48 -0.15 2.00e-01 2.50e+01 5.26e-01 ... (remaining 7187 not shown) Planarity restraints: 6070 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA MET4L 23 " 0.003 2.00e-02 2.50e+03 6.31e-03 3.98e-01 pdb=" C MET4L 23 " -0.011 2.00e-02 2.50e+03 pdb=" O MET4L 23 " 0.004 2.00e-02 2.50e+03 pdb=" N CYS4L 24 " 0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET5N 23 " 0.003 2.00e-02 2.50e+03 6.30e-03 3.97e-01 pdb=" C MET5N 23 " -0.011 2.00e-02 2.50e+03 pdb=" O MET5N 23 " 0.004 2.00e-02 2.50e+03 pdb=" N CYS5N 24 " 0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET4A 23 " 0.003 2.00e-02 2.50e+03 6.27e-03 3.93e-01 pdb=" C MET4A 23 " -0.011 2.00e-02 2.50e+03 pdb=" O MET4A 23 " 0.004 2.00e-02 2.50e+03 pdb=" N CYS4A 24 " 0.004 2.00e-02 2.50e+03 ... (remaining 6067 not shown) Histogram of nonbonded interaction distances: 2.38 - 2.89: 15715 2.89 - 3.39: 43196 3.39 - 3.89: 66837 3.89 - 4.40: 75788 4.40 - 4.90: 119250 Nonbonded interactions: 320786 Sorted by model distance: nonbonded pdb=" O ASP4B 10 " pdb=" N ALA4B 13 " model vdw 2.383 2.520 nonbonded pdb=" O ASP5C 10 " pdb=" N ALA5C 13 " model vdw 2.383 2.520 nonbonded pdb=" O ASP4A 10 " pdb=" N ALA4A 13 " model vdw 2.383 2.520 nonbonded pdb=" O ASP3A 10 " pdb=" N ALA3A 13 " model vdw 2.383 2.520 nonbonded pdb=" O ASP2D 10 " pdb=" N ALA2D 13 " model vdw 2.384 2.520 ... (remaining 320781 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 '1A' and resid 2 through 64) selection = (chain '1B' and resid 2 through 64) selection = (chain '1C' and resid 2 through 64) selection = (chain '1D' and resid 2 through 64) selection = (chain '1E' and resid 2 through 64) selection = (chain '1F' and resid 2 through 64) selection = (chain '1G' and resid 2 through 64) selection = (chain '1H' and resid 2 through 64) selection = (chain '1I' and resid 2 through 64) selection = (chain '1J' and resid 2 through 64) selection = (chain '1K' and resid 2 through 64) selection = (chain '1L' and resid 2 through 64) selection = (chain '1M' and resid 2 through 64) selection = (chain '1N' and resid 2 through 64) selection = (chain '1O' and resid 2 through 64) selection = chain '1P' selection = (chain '2A' and resid 2 through 64) selection = (chain '2B' and resid 2 through 64) selection = (chain '2C' and resid 2 through 64) selection = (chain '2D' and resid 2 through 64) selection = (chain '2E' and resid 2 through 64) selection = (chain '2F' and resid 2 through 64) selection = (chain '2G' and resid 2 through 64) selection = (chain '2H' and resid 2 through 64) selection = (chain '2I' and resid 2 through 64) selection = (chain '2J' and resid 2 through 64) selection = (chain '2K' and resid 2 through 64) selection = (chain '2L' and resid 2 through 64) selection = (chain '2M' and resid 2 through 64) selection = (chain '2N' and resid 2 through 64) selection = (chain '2O' and resid 2 through 64) selection = chain '2P' selection = (chain '3A' and resid 2 through 64) selection = (chain '3B' and resid 2 through 64) selection = (chain '3C' and resid 2 through 64) selection = (chain '3D' and resid 2 through 64) selection = (chain '3E' and resid 2 through 64) selection = (chain '3F' and resid 2 through 64) selection = (chain '3G' and resid 2 through 64) selection = (chain '3H' and resid 2 through 64) selection = (chain '3I' and resid 2 through 64) selection = (chain '3J' and resid 2 through 64) selection = (chain '3K' and resid 2 through 64) selection = (chain '3L' and resid 2 through 64) selection = (chain '3M' and resid 2 through 64) selection = (chain '3N' and resid 2 through 64) selection = (chain '3O' and resid 2 through 64) selection = chain '3P' selection = (chain '4A' and resid 2 through 64) selection = (chain '4B' and resid 2 through 64) selection = (chain '4C' and resid 2 through 64) selection = (chain '4D' and resid 2 through 64) selection = (chain '4E' and resid 2 through 64) selection = (chain '4F' and resid 2 through 64) selection = (chain '4G' and resid 2 through 64) selection = (chain '4H' and resid 2 through 64) selection = (chain '4I' and resid 2 through 64) selection = (chain '4J' and resid 2 through 64) selection = (chain '4K' and resid 2 through 64) selection = (chain '4L' and resid 2 through 64) selection = (chain '4M' and resid 2 through 64) selection = (chain '4N' and resid 2 through 64) selection = (chain '4O' and resid 2 through 64) selection = chain '4P' selection = (chain '5A' and resid 2 through 64) selection = (chain '5B' and resid 2 through 64) selection = (chain '5C' and resid 2 through 64) selection = (chain '5D' and resid 2 through 64) selection = (chain '5E' and resid 2 through 64) selection = (chain '5F' and resid 2 through 64) selection = (chain '5G' and resid 2 through 64) selection = (chain '5H' and resid 2 through 64) selection = (chain '5I' and resid 2 through 64) selection = (chain '5J' and resid 2 through 64) selection = (chain '5K' and resid 2 through 64) selection = (chain '5L' and resid 2 through 64) selection = (chain '5M' and resid 2 through 64) selection = (chain '5N' and resid 2 through 64) selection = (chain '5O' and resid 2 through 64) selection = chain '5P' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.010 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 3.690 Check model and map are aligned: 0.620 Set scattering table: 0.380 Process input model: 96.460 Find NCS groups from input model: 3.450 Set up NCS constraints: 0.830 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 108.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7428 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 : 0.012 0.209 41600 Z= 0.760 Angle : 1.206 13.603 55410 Z= 0.569 Chirality : 0.043 0.146 7190 Planarity : 0.002 0.006 6070 Dihedral : 18.495 86.173 16655 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 44.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.20 % Favored : 91.80 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 9.68 % 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: -5.72 (0.09), residues: 4880 helix: -4.17 (0.05), residues: 3520 sheet: None (None), residues: 0 loop : -1.85 (0.16), residues: 1360 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.001 PHE5P 62 TYR 0.005 0.002 TYR4N 37 ARG 0.002 0.001 ARG4N 39 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2125 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2125 time to evaluate : 4.534 Fit side-chains REVERT: 1A 51 VAL cc_start: 0.8775 (m) cc_final: 0.8561 (t) REVERT: 1C 3 LEU cc_start: 0.7450 (tp) cc_final: 0.7238 (tp) REVERT: 1D 51 VAL cc_start: 0.8815 (m) cc_final: 0.8607 (t) REVERT: 1G 3 LEU cc_start: 0.7308 (tp) cc_final: 0.7031 (tp) REVERT: 1M 60 LEU cc_start: 0.8009 (mt) cc_final: 0.7717 (mt) REVERT: 2B 51 VAL cc_start: 0.8994 (m) cc_final: 0.8707 (t) REVERT: 2D 51 VAL cc_start: 0.8864 (m) cc_final: 0.8539 (t) REVERT: 3A 51 VAL cc_start: 0.8874 (m) cc_final: 0.8534 (t) REVERT: 3B 37 TYR cc_start: 0.8824 (t80) cc_final: 0.8559 (t80) REVERT: 3B 51 VAL cc_start: 0.9134 (m) cc_final: 0.8857 (t) REVERT: 4G 3 LEU cc_start: 0.7686 (tp) cc_final: 0.7461 (tp) REVERT: 4K 23 MET cc_start: 0.6289 (ttt) cc_final: 0.6023 (ttt) REVERT: 5B 20 PHE cc_start: 0.7913 (t80) cc_final: 0.7665 (t80) REVERT: 5B 29 GLU cc_start: 0.7265 (tp30) cc_final: 0.7045 (tp30) REVERT: 5C 3 LEU cc_start: 0.7638 (tp) cc_final: 0.7372 (tp) REVERT: 5G 3 LEU cc_start: 0.7351 (tp) cc_final: 0.7078 (tp) outliers start: 0 outliers final: 0 residues processed: 2125 average time/residue: 0.4759 time to fit residues: 1710.2036 Evaluate side-chains 1695 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1695 time to evaluate : 4.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 405 optimal weight: 0.9990 chunk 363 optimal weight: 2.9990 chunk 201 optimal weight: 0.9990 chunk 124 optimal weight: 3.9990 chunk 245 optimal weight: 1.9990 chunk 194 optimal weight: 6.9990 chunk 376 optimal weight: 9.9990 chunk 145 optimal weight: 5.9990 chunk 228 optimal weight: 2.9990 chunk 280 optimal weight: 6.9990 chunk 435 optimal weight: 0.9980 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.4335 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 41600 Z= 0.211 Angle : 0.710 9.686 55410 Z= 0.370 Chirality : 0.039 0.162 7190 Planarity : 0.004 0.013 6070 Dihedral : 16.517 72.098 8495 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 11.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 4.98 % Allowed : 13.99 % Favored : 81.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.48 (0.11), residues: 4880 helix: -2.22 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.17 (0.15), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.019 0.001 PHE4G 15 TYR 0.025 0.003 TYR5F 37 ARG 0.004 0.000 ARG5F 39 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2186 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1979 time to evaluate : 4.128 Fit side-chains REVERT: 1C 51 VAL cc_start: 0.8734 (m) cc_final: 0.8498 (t) REVERT: 1J 23 MET cc_start: 0.6334 (ttm) cc_final: 0.6093 (ttt) REVERT: 1K 27 ILE cc_start: 0.8716 (pt) cc_final: 0.8454 (pt) REVERT: 1M 29 GLU cc_start: 0.7049 (tp30) cc_final: 0.6832 (tp30) REVERT: 2A 37 TYR cc_start: 0.8781 (t80) cc_final: 0.8414 (t80) REVERT: 2E 22 MET cc_start: 0.7292 (tpp) cc_final: 0.7025 (tpp) REVERT: 2P 29 GLU cc_start: 0.6236 (tp30) cc_final: 0.5697 (tp30) REVERT: 3A 47 LEU cc_start: 0.8536 (tt) cc_final: 0.8295 (mm) REVERT: 3B 3 LEU cc_start: 0.7318 (tp) cc_final: 0.7077 (tp) REVERT: 3C 54 VAL cc_start: 0.8959 (OUTLIER) cc_final: 0.8708 (t) REVERT: 3G 23 MET cc_start: 0.6593 (ttm) cc_final: 0.6304 (ttm) REVERT: 3G 45 ILE cc_start: 0.8863 (mm) cc_final: 0.8642 (mm) REVERT: 3N 26 ILE cc_start: 0.8481 (mm) cc_final: 0.8225 (mt) REVERT: 4M 26 ILE cc_start: 0.8488 (mm) cc_final: 0.8254 (mt) REVERT: 5F 23 MET cc_start: 0.6741 (ttm) cc_final: 0.6407 (ttm) REVERT: 5K 29 GLU cc_start: 0.7541 (tp30) cc_final: 0.7337 (tp30) REVERT: 5K 37 TYR cc_start: 0.8134 (t80) cc_final: 0.7862 (t80) REVERT: 5L 60 LEU cc_start: 0.8180 (mt) cc_final: 0.7903 (mt) REVERT: 5P 29 GLU cc_start: 0.6823 (tp30) cc_final: 0.6081 (tp30) outliers start: 207 outliers final: 127 residues processed: 2045 average time/residue: 0.4802 time to fit residues: 1639.1098 Evaluate side-chains 1819 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 1691 time to evaluate : 3.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 21 VAL Chi-restraints excluded: chain 1A residue 31 ILE Chi-restraints excluded: chain 1B residue 26 ILE Chi-restraints excluded: chain 1B residue 31 ILE Chi-restraints excluded: chain 1C residue 50 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1E residue 21 VAL Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1G residue 50 VAL Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 50 VAL Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 50 VAL Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1L residue 61 THR Chi-restraints excluded: chain 1M residue 21 VAL Chi-restraints excluded: chain 1M residue 50 VAL Chi-restraints excluded: chain 1M residue 61 THR Chi-restraints excluded: chain 1N residue 50 VAL Chi-restraints excluded: chain 1N residue 54 VAL Chi-restraints excluded: chain 1O residue 56 THR Chi-restraints excluded: chain 1P residue 50 VAL Chi-restraints excluded: chain 1P residue 52 VAL Chi-restraints excluded: chain 1P residue 53 ILE Chi-restraints excluded: chain 2A residue 41 LYS Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 11 VAL Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2D residue 19 SER Chi-restraints excluded: chain 2D residue 50 VAL Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2E residue 50 VAL Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 21 VAL Chi-restraints excluded: chain 2I residue 26 ILE Chi-restraints excluded: chain 2J residue 50 VAL Chi-restraints excluded: chain 2K residue 50 VAL Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2K residue 61 THR Chi-restraints excluded: chain 2L residue 21 VAL Chi-restraints excluded: chain 2L residue 53 ILE Chi-restraints excluded: chain 2L residue 54 VAL Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2M residue 50 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2N residue 54 VAL Chi-restraints excluded: chain 2N residue 61 THR Chi-restraints excluded: chain 2O residue 61 THR Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 4 LEU Chi-restraints excluded: chain 3A residue 21 VAL Chi-restraints excluded: chain 3C residue 54 VAL Chi-restraints excluded: chain 3E residue 11 VAL Chi-restraints excluded: chain 3E residue 21 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 50 VAL Chi-restraints excluded: chain 3G residue 11 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3H residue 26 ILE Chi-restraints excluded: chain 3J residue 50 VAL Chi-restraints excluded: chain 3K residue 50 VAL Chi-restraints excluded: chain 3L residue 21 VAL Chi-restraints excluded: chain 3L residue 50 VAL Chi-restraints excluded: chain 3L residue 53 ILE Chi-restraints excluded: chain 3M residue 50 VAL Chi-restraints excluded: chain 3N residue 21 VAL Chi-restraints excluded: chain 3N residue 50 VAL Chi-restraints excluded: chain 3N residue 54 VAL Chi-restraints excluded: chain 3O residue 50 VAL Chi-restraints excluded: chain 3O residue 54 VAL Chi-restraints excluded: chain 3O residue 61 THR Chi-restraints excluded: chain 3P residue 50 VAL Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4E residue 51 VAL Chi-restraints excluded: chain 4E residue 54 VAL Chi-restraints excluded: chain 4F residue 11 VAL Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4H residue 26 ILE Chi-restraints excluded: chain 4H residue 50 VAL Chi-restraints excluded: chain 4H residue 54 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 54 VAL Chi-restraints excluded: chain 4K residue 26 ILE Chi-restraints excluded: chain 4M residue 10 ASP Chi-restraints excluded: chain 4M residue 21 VAL Chi-restraints excluded: chain 4M residue 50 VAL Chi-restraints excluded: chain 4M residue 54 VAL Chi-restraints excluded: chain 4N residue 21 VAL Chi-restraints excluded: chain 4N residue 61 THR Chi-restraints excluded: chain 4O residue 61 THR Chi-restraints excluded: chain 4P residue 53 ILE Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5B residue 19 SER Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 50 VAL Chi-restraints excluded: chain 5F residue 26 ILE Chi-restraints excluded: chain 5G residue 54 VAL Chi-restraints excluded: chain 5H residue 26 ILE Chi-restraints excluded: chain 5H residue 54 VAL Chi-restraints excluded: chain 5I residue 50 VAL Chi-restraints excluded: chain 5J residue 26 ILE Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5K residue 26 ILE Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5K residue 54 VAL Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5L residue 27 ILE Chi-restraints excluded: chain 5L residue 50 VAL Chi-restraints excluded: chain 5L residue 58 VAL Chi-restraints excluded: chain 5M residue 11 VAL Chi-restraints excluded: chain 5M residue 21 VAL Chi-restraints excluded: chain 5M residue 50 VAL Chi-restraints excluded: chain 5M residue 61 THR Chi-restraints excluded: chain 5N residue 50 VAL Chi-restraints excluded: chain 5O residue 54 VAL Chi-restraints excluded: chain 5O residue 61 THR Chi-restraints excluded: chain 5P residue 52 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 242 optimal weight: 9.9990 chunk 135 optimal weight: 0.8980 chunk 362 optimal weight: 5.9990 chunk 296 optimal weight: 1.9990 chunk 120 optimal weight: 2.9990 chunk 436 optimal weight: 10.0000 chunk 471 optimal weight: 0.8980 chunk 388 optimal weight: 4.9990 chunk 433 optimal weight: 3.9990 chunk 148 optimal weight: 0.0980 chunk 350 optimal weight: 7.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7544 moved from start: 0.5230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 41600 Z= 0.162 Angle : 0.583 8.655 55410 Z= 0.294 Chirality : 0.036 0.164 7190 Planarity : 0.003 0.020 6070 Dihedral : 14.848 72.464 8495 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 4.50 % Allowed : 21.03 % Favored : 74.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.11), residues: 4880 helix: -1.71 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.08 (0.15), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.016 0.001 PHE1H 15 TYR 0.019 0.002 TYR3N 37 ARG 0.006 0.000 ARG5L 39 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1994 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1807 time to evaluate : 4.730 Fit side-chains REVERT: 1E 37 TYR cc_start: 0.8633 (t80) cc_final: 0.8427 (t80) REVERT: 1F 37 TYR cc_start: 0.8493 (t80) cc_final: 0.8292 (t80) REVERT: 1J 29 GLU cc_start: 0.7462 (tp30) cc_final: 0.7179 (tp30) REVERT: 1J 40 THR cc_start: 0.8391 (m) cc_final: 0.8118 (p) REVERT: 1M 29 GLU cc_start: 0.7369 (tp30) cc_final: 0.7105 (tp30) REVERT: 2A 37 TYR cc_start: 0.8655 (t80) cc_final: 0.8355 (t80) REVERT: 2E 22 MET cc_start: 0.7162 (tpp) cc_final: 0.6818 (tpp) REVERT: 2E 41 LYS cc_start: 0.8443 (mttp) cc_final: 0.8232 (mttp) REVERT: 2L 37 TYR cc_start: 0.8343 (t80) cc_final: 0.8089 (t80) REVERT: 3B 3 LEU cc_start: 0.7159 (tp) cc_final: 0.6948 (tp) REVERT: 3I 40 THR cc_start: 0.8743 (m) cc_final: 0.8525 (p) REVERT: 3N 10 ASP cc_start: 0.6843 (OUTLIER) cc_final: 0.6475 (p0) REVERT: 3O 29 GLU cc_start: 0.7621 (tp30) cc_final: 0.7012 (tp30) REVERT: 4G 27 ILE cc_start: 0.9055 (pt) cc_final: 0.8764 (pt) REVERT: 4L 46 LEU cc_start: 0.8672 (mt) cc_final: 0.8468 (mt) REVERT: 4N 60 LEU cc_start: 0.8170 (mt) cc_final: 0.7889 (mt) REVERT: 4P 34 VAL cc_start: 0.8792 (t) cc_final: 0.8555 (t) REVERT: 4P 39 ARG cc_start: 0.6491 (mmt180) cc_final: 0.6204 (mmt90) REVERT: 5A 47 LEU cc_start: 0.8335 (tt) cc_final: 0.7974 (mp) REVERT: 5E 12 LYS cc_start: 0.7634 (OUTLIER) cc_final: 0.7413 (ttmt) REVERT: 5G 31 ILE cc_start: 0.9150 (tt) cc_final: 0.8941 (mt) REVERT: 5O 29 GLU cc_start: 0.6980 (tp30) cc_final: 0.6602 (tp30) REVERT: 5P 29 GLU cc_start: 0.7024 (tp30) cc_final: 0.6256 (tp30) outliers start: 187 outliers final: 123 residues processed: 1863 average time/residue: 0.4996 time to fit residues: 1533.0337 Evaluate side-chains 1779 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1654 time to evaluate : 4.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1B residue 26 ILE Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 50 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 21 VAL Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1E residue 50 VAL Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 31 ILE Chi-restraints excluded: chain 1G residue 50 VAL Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 31 ILE Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1J residue 50 VAL Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 50 VAL Chi-restraints excluded: chain 1N residue 50 VAL Chi-restraints excluded: chain 1N residue 54 VAL Chi-restraints excluded: chain 1P residue 50 VAL Chi-restraints excluded: chain 1P residue 53 ILE Chi-restraints excluded: chain 2A residue 4 LEU Chi-restraints excluded: chain 2A residue 23 MET Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 50 VAL Chi-restraints excluded: chain 2D residue 50 VAL Chi-restraints excluded: chain 2D residue 53 ILE Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2G residue 4 LEU Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2H residue 19 SER Chi-restraints excluded: chain 2H residue 26 ILE Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 21 VAL Chi-restraints excluded: chain 2I residue 26 ILE Chi-restraints excluded: chain 2J residue 26 ILE Chi-restraints excluded: chain 2K residue 50 VAL Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2K residue 61 THR Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 26 ILE Chi-restraints excluded: chain 2M residue 50 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2N residue 61 THR Chi-restraints excluded: chain 2O residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 41 LYS Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 41 LYS Chi-restraints excluded: chain 3C residue 26 ILE Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3E residue 21 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 50 VAL Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3H residue 19 SER Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3H residue 50 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3J residue 51 VAL Chi-restraints excluded: chain 3K residue 50 VAL Chi-restraints excluded: chain 3K residue 54 VAL Chi-restraints excluded: chain 3L residue 50 VAL Chi-restraints excluded: chain 3L residue 60 LEU Chi-restraints excluded: chain 3M residue 50 VAL Chi-restraints excluded: chain 3N residue 10 ASP Chi-restraints excluded: chain 3N residue 21 VAL Chi-restraints excluded: chain 3N residue 50 VAL Chi-restraints excluded: chain 3N residue 58 VAL Chi-restraints excluded: chain 3O residue 50 VAL Chi-restraints excluded: chain 3O residue 61 THR Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4B residue 41 LYS Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4E residue 54 VAL Chi-restraints excluded: chain 4H residue 19 SER Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4H residue 31 ILE Chi-restraints excluded: chain 4H residue 50 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 54 VAL Chi-restraints excluded: chain 4J residue 26 ILE Chi-restraints excluded: chain 4M residue 50 VAL Chi-restraints excluded: chain 4N residue 50 VAL Chi-restraints excluded: chain 4O residue 50 VAL Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5A residue 58 VAL Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5C residue 50 VAL Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5D residue 4 LEU Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 50 VAL Chi-restraints excluded: chain 5F residue 19 SER Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 58 VAL Chi-restraints excluded: chain 5G residue 54 VAL Chi-restraints excluded: chain 5H residue 26 ILE Chi-restraints excluded: chain 5I residue 50 VAL Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5K residue 54 VAL Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5L residue 50 VAL Chi-restraints excluded: chain 5L residue 53 ILE Chi-restraints excluded: chain 5L residue 54 VAL Chi-restraints excluded: chain 5L residue 58 VAL Chi-restraints excluded: chain 5M residue 21 VAL Chi-restraints excluded: chain 5M residue 50 VAL Chi-restraints excluded: chain 5P residue 54 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 431 optimal weight: 0.9980 chunk 328 optimal weight: 8.9990 chunk 226 optimal weight: 7.9990 chunk 48 optimal weight: 20.0000 chunk 208 optimal weight: 10.0000 chunk 293 optimal weight: 8.9990 chunk 438 optimal weight: 0.3980 chunk 463 optimal weight: 0.0980 chunk 228 optimal weight: 0.0470 chunk 415 optimal weight: 7.9990 chunk 125 optimal weight: 0.8980 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.5903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 41600 Z= 0.137 Angle : 0.560 8.720 55410 Z= 0.275 Chirality : 0.036 0.176 7190 Planarity : 0.002 0.012 6070 Dihedral : 13.888 73.452 8495 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 3.68 % Allowed : 23.27 % Favored : 73.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.26 (0.11), residues: 4880 helix: -1.10 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.02 (0.15), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.026 0.001 PHE3D 20 TYR 0.019 0.002 TYR4K 37 ARG 0.004 0.000 ARG5F 39 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1938 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1785 time to evaluate : 5.059 Fit side-chains REVERT: 1E 37 TYR cc_start: 0.8701 (t80) cc_final: 0.8311 (t80) REVERT: 1J 40 THR cc_start: 0.8310 (m) cc_final: 0.8080 (p) REVERT: 1M 23 MET cc_start: 0.6346 (OUTLIER) cc_final: 0.6091 (ttt) REVERT: 1M 29 GLU cc_start: 0.7282 (tp30) cc_final: 0.6989 (tp30) REVERT: 1N 41 LYS cc_start: 0.8389 (mttp) cc_final: 0.8028 (mttp) REVERT: 2A 37 TYR cc_start: 0.8527 (t80) cc_final: 0.8215 (t80) REVERT: 2E 41 LYS cc_start: 0.8469 (mttp) cc_final: 0.8259 (mttp) REVERT: 2H 46 LEU cc_start: 0.9057 (mt) cc_final: 0.8820 (mp) REVERT: 2L 37 TYR cc_start: 0.8321 (t80) cc_final: 0.8095 (t80) REVERT: 2O 23 MET cc_start: 0.6129 (mtp) cc_final: 0.5693 (ttm) REVERT: 3F 46 LEU cc_start: 0.8979 (mt) cc_final: 0.8741 (mp) REVERT: 3O 29 GLU cc_start: 0.7548 (tp30) cc_final: 0.6971 (tp30) REVERT: 3P 41 LYS cc_start: 0.8244 (mttp) cc_final: 0.8023 (tppt) REVERT: 4G 27 ILE cc_start: 0.8895 (pt) cc_final: 0.8602 (pt) REVERT: 4L 4 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.7924 (tt) REVERT: 5A 47 LEU cc_start: 0.8155 (tt) cc_final: 0.7886 (mp) REVERT: 5E 26 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8270 (mt) REVERT: 5K 37 TYR cc_start: 0.8408 (t80) cc_final: 0.7929 (t80) REVERT: 5N 29 GLU cc_start: 0.7326 (tp30) cc_final: 0.6802 (tp30) REVERT: 5O 29 GLU cc_start: 0.7008 (tp30) cc_final: 0.6740 (tp30) REVERT: 5P 29 GLU cc_start: 0.6817 (tp30) cc_final: 0.6181 (tp30) outliers start: 153 outliers final: 89 residues processed: 1830 average time/residue: 0.5055 time to fit residues: 1516.1268 Evaluate side-chains 1738 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1646 time to evaluate : 4.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 50 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1D residue 51 VAL Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1E residue 50 VAL Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1H residue 19 SER Chi-restraints excluded: chain 1H residue 23 MET Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 23 MET Chi-restraints excluded: chain 1M residue 50 VAL Chi-restraints excluded: chain 1N residue 50 VAL Chi-restraints excluded: chain 1N residue 54 VAL Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 23 MET Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2D residue 26 ILE Chi-restraints excluded: chain 2D residue 50 VAL Chi-restraints excluded: chain 2D residue 53 ILE Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2E residue 31 ILE Chi-restraints excluded: chain 2F residue 31 ILE Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2I residue 21 VAL Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 19 SER Chi-restraints excluded: chain 2K residue 50 VAL Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 23 MET Chi-restraints excluded: chain 2M residue 50 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2N residue 61 THR Chi-restraints excluded: chain 2O residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3C residue 31 ILE Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3E residue 21 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 50 VAL Chi-restraints excluded: chain 3F residue 53 ILE Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3L residue 50 VAL Chi-restraints excluded: chain 3M residue 50 VAL Chi-restraints excluded: chain 3N residue 21 VAL Chi-restraints excluded: chain 3N residue 50 VAL Chi-restraints excluded: chain 3N residue 54 VAL Chi-restraints excluded: chain 3O residue 50 VAL Chi-restraints excluded: chain 3O residue 61 THR Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4B residue 41 LYS Chi-restraints excluded: chain 4C residue 19 SER Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4H residue 50 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4L residue 4 LEU Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4M residue 23 MET Chi-restraints excluded: chain 4N residue 50 VAL Chi-restraints excluded: chain 4O residue 50 VAL Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5E residue 50 VAL Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 26 ILE Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5L residue 50 VAL Chi-restraints excluded: chain 5L residue 54 VAL Chi-restraints excluded: chain 5L residue 58 VAL Chi-restraints excluded: chain 5M residue 21 VAL Chi-restraints excluded: chain 5M residue 50 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 386 optimal weight: 8.9990 chunk 263 optimal weight: 6.9990 chunk 6 optimal weight: 20.0000 chunk 345 optimal weight: 9.9990 chunk 191 optimal weight: 9.9990 chunk 395 optimal weight: 7.9990 chunk 320 optimal weight: 9.9990 chunk 0 optimal weight: 30.0000 chunk 236 optimal weight: 10.0000 chunk 416 optimal weight: 8.9990 chunk 117 optimal weight: 9.9990 overall best weight: 8.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.6372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.054 41600 Z= 0.415 Angle : 0.735 8.544 55410 Z= 0.357 Chirality : 0.041 0.238 7190 Planarity : 0.003 0.044 6070 Dihedral : 16.889 79.081 8495 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 5.41 % Allowed : 24.98 % Favored : 69.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.78 (0.11), residues: 4880 helix: -1.62 (0.08), residues: 3040 sheet: None (None), residues: 0 loop : -2.00 (0.14), residues: 1840 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.024 0.002 PHE2F 15 TYR 0.026 0.002 TYR5M 37 ARG 0.005 0.001 ARG1O 39 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1954 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 1729 time to evaluate : 4.207 Fit side-chains REVERT: 1G 51 VAL cc_start: 0.8778 (p) cc_final: 0.8163 (t) REVERT: 1I 46 LEU cc_start: 0.9058 (mt) cc_final: 0.8845 (mp) REVERT: 1J 37 TYR cc_start: 0.8788 (t80) cc_final: 0.8541 (t80) REVERT: 1J 46 LEU cc_start: 0.8855 (mt) cc_final: 0.8606 (mt) REVERT: 1M 29 GLU cc_start: 0.7731 (tp30) cc_final: 0.7506 (tp30) REVERT: 2A 20 PHE cc_start: 0.8477 (t80) cc_final: 0.8243 (t80) REVERT: 2D 3 LEU cc_start: 0.7378 (tp) cc_final: 0.7145 (tp) REVERT: 2F 47 LEU cc_start: 0.8814 (tt) cc_final: 0.8574 (tt) REVERT: 2H 46 LEU cc_start: 0.9030 (mt) cc_final: 0.8810 (mp) REVERT: 2I 27 ILE cc_start: 0.9051 (pt) cc_final: 0.8838 (mt) REVERT: 2L 60 LEU cc_start: 0.8082 (mt) cc_final: 0.7855 (mt) REVERT: 2N 60 LEU cc_start: 0.8447 (mt) cc_final: 0.8221 (mt) REVERT: 3A 51 VAL cc_start: 0.8887 (p) cc_final: 0.8443 (t) REVERT: 3B 37 TYR cc_start: 0.8927 (t80) cc_final: 0.8631 (t80) REVERT: 3C 40 THR cc_start: 0.8715 (m) cc_final: 0.8505 (p) REVERT: 3F 10 ASP cc_start: 0.7703 (p0) cc_final: 0.7415 (p0) REVERT: 3I 23 MET cc_start: 0.6715 (ttp) cc_final: 0.6359 (ttm) REVERT: 3N 37 TYR cc_start: 0.8762 (t80) cc_final: 0.8560 (t80) REVERT: 3P 37 TYR cc_start: 0.8866 (t80) cc_final: 0.8495 (t80) REVERT: 4B 29 GLU cc_start: 0.7747 (tp30) cc_final: 0.7415 (tp30) REVERT: 4E 3 LEU cc_start: 0.7173 (tp) cc_final: 0.6877 (tp) REVERT: 4G 27 ILE cc_start: 0.9054 (pt) cc_final: 0.8830 (mt) REVERT: 4J 3 LEU cc_start: 0.7370 (tp) cc_final: 0.7122 (tp) REVERT: 4K 47 LEU cc_start: 0.8509 (tt) cc_final: 0.8284 (tt) REVERT: 5B 3 LEU cc_start: 0.7394 (tp) cc_final: 0.7181 (tp) REVERT: 5B 29 GLU cc_start: 0.7681 (tp30) cc_final: 0.7380 (tp30) REVERT: 5E 20 PHE cc_start: 0.8202 (t80) cc_final: 0.7877 (t80) REVERT: 5M 47 LEU cc_start: 0.8270 (tt) cc_final: 0.7966 (tt) REVERT: 5M 60 LEU cc_start: 0.8470 (mt) cc_final: 0.8255 (mt) REVERT: 5P 29 GLU cc_start: 0.7369 (tp30) cc_final: 0.7147 (tp30) outliers start: 225 outliers final: 153 residues processed: 1823 average time/residue: 0.5118 time to fit residues: 1520.4673 Evaluate side-chains 1729 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1576 time to evaluate : 4.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 11 VAL Chi-restraints excluded: chain 1A residue 58 VAL Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1D residue 21 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1D residue 51 VAL Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 31 ILE Chi-restraints excluded: chain 1H residue 23 MET Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 31 ILE Chi-restraints excluded: chain 1I residue 61 THR Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1K residue 23 MET Chi-restraints excluded: chain 1K residue 27 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 23 MET Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 53 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 61 THR Chi-restraints excluded: chain 1N residue 52 VAL Chi-restraints excluded: chain 1N residue 54 VAL Chi-restraints excluded: chain 1O residue 53 ILE Chi-restraints excluded: chain 2A residue 4 LEU Chi-restraints excluded: chain 2A residue 23 MET Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2A residue 58 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 23 MET Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2B residue 53 ILE Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 58 VAL Chi-restraints excluded: chain 2D residue 26 ILE Chi-restraints excluded: chain 2D residue 43 LEU Chi-restraints excluded: chain 2D residue 51 VAL Chi-restraints excluded: chain 2D residue 53 ILE Chi-restraints excluded: chain 2E residue 21 VAL Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2F residue 31 ILE Chi-restraints excluded: chain 2F residue 45 ILE Chi-restraints excluded: chain 2G residue 4 LEU Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 50 VAL Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2M residue 23 MET Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2N residue 63 ILE Chi-restraints excluded: chain 2O residue 54 VAL Chi-restraints excluded: chain 2P residue 53 ILE Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 4 LEU Chi-restraints excluded: chain 3A residue 58 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 58 VAL Chi-restraints excluded: chain 3C residue 31 ILE Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3D residue 11 VAL Chi-restraints excluded: chain 3D residue 58 VAL Chi-restraints excluded: chain 3E residue 11 VAL Chi-restraints excluded: chain 3E residue 58 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 43 LEU Chi-restraints excluded: chain 3F residue 47 LEU Chi-restraints excluded: chain 3F residue 58 VAL Chi-restraints excluded: chain 3G residue 11 VAL Chi-restraints excluded: chain 3G residue 23 MET Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3H residue 23 MET Chi-restraints excluded: chain 3I residue 11 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 4 LEU Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 58 VAL Chi-restraints excluded: chain 3K residue 46 LEU Chi-restraints excluded: chain 3L residue 61 THR Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 58 VAL Chi-restraints excluded: chain 4C residue 61 THR Chi-restraints excluded: chain 4D residue 11 VAL Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 43 LEU Chi-restraints excluded: chain 4E residue 54 VAL Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 4 LEU Chi-restraints excluded: chain 4F residue 11 VAL Chi-restraints excluded: chain 4G residue 53 ILE Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4H residue 31 ILE Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 41 LYS Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5A residue 23 MET Chi-restraints excluded: chain 5A residue 31 ILE Chi-restraints excluded: chain 5A residue 58 VAL Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 21 VAL Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 36 MET Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5B residue 54 VAL Chi-restraints excluded: chain 5B residue 58 VAL Chi-restraints excluded: chain 5C residue 11 VAL Chi-restraints excluded: chain 5C residue 31 ILE Chi-restraints excluded: chain 5C residue 57 THR Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5C residue 61 THR Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5D residue 61 THR Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5F residue 26 ILE Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 58 VAL Chi-restraints excluded: chain 5G residue 4 LEU Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5I residue 61 THR Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 4 LEU Chi-restraints excluded: chain 5K residue 23 MET Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5L residue 4 LEU Chi-restraints excluded: chain 5N residue 54 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 156 optimal weight: 30.0000 chunk 417 optimal weight: 6.9990 chunk 91 optimal weight: 50.0000 chunk 272 optimal weight: 4.9990 chunk 114 optimal weight: 9.9990 chunk 464 optimal weight: 8.9990 chunk 385 optimal weight: 7.9990 chunk 215 optimal weight: 2.9990 chunk 38 optimal weight: 10.0000 chunk 153 optimal weight: 2.9990 chunk 243 optimal weight: 2.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7800 moved from start: 0.6706 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 41600 Z= 0.238 Angle : 0.604 10.101 55410 Z= 0.296 Chirality : 0.037 0.170 7190 Planarity : 0.003 0.023 6070 Dihedral : 15.522 79.383 8495 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 11.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 4.47 % Allowed : 27.98 % Favored : 67.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.11), residues: 4880 helix: -1.34 (0.08), residues: 3040 sheet: None (None), residues: 0 loop : -1.98 (0.14), residues: 1840 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.027 0.001 PHE4E 20 TYR 0.026 0.002 TYR2D 37 ARG 0.004 0.001 ARG2D 39 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1808 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1622 time to evaluate : 4.327 Fit side-chains REVERT: 1A 12 LYS cc_start: 0.8150 (OUTLIER) cc_final: 0.7914 (tttp) REVERT: 1J 37 TYR cc_start: 0.8792 (t80) cc_final: 0.8457 (t80) REVERT: 1J 46 LEU cc_start: 0.8792 (mt) cc_final: 0.8439 (mt) REVERT: 1M 29 GLU cc_start: 0.7629 (tp30) cc_final: 0.7225 (tp30) REVERT: 1N 41 LYS cc_start: 0.8429 (mttp) cc_final: 0.8039 (mttp) REVERT: 1O 23 MET cc_start: 0.6618 (mtm) cc_final: 0.6213 (ttm) REVERT: 2A 20 PHE cc_start: 0.8429 (t80) cc_final: 0.8213 (t80) REVERT: 2D 3 LEU cc_start: 0.7153 (tp) cc_final: 0.6936 (tp) REVERT: 2F 47 LEU cc_start: 0.8708 (tt) cc_final: 0.8485 (tt) REVERT: 2H 46 LEU cc_start: 0.9061 (mt) cc_final: 0.8841 (mp) REVERT: 2L 29 GLU cc_start: 0.7430 (tp30) cc_final: 0.7186 (tp30) REVERT: 3F 10 ASP cc_start: 0.7498 (p0) cc_final: 0.7264 (p0) REVERT: 3M 39 ARG cc_start: 0.7749 (ttp80) cc_final: 0.7519 (ttp80) REVERT: 3P 37 TYR cc_start: 0.8767 (t80) cc_final: 0.8332 (t80) REVERT: 4G 27 ILE cc_start: 0.8991 (pt) cc_final: 0.8724 (mt) REVERT: 4J 29 GLU cc_start: 0.7337 (tp30) cc_final: 0.6726 (tp30) REVERT: 4K 47 LEU cc_start: 0.8508 (tt) cc_final: 0.8255 (tt) REVERT: 5E 20 PHE cc_start: 0.8160 (t80) cc_final: 0.7893 (t80) REVERT: 5P 29 GLU cc_start: 0.7329 (tp30) cc_final: 0.7104 (tp30) REVERT: 5P 41 LYS cc_start: 0.8349 (mttp) cc_final: 0.8139 (mttp) outliers start: 186 outliers final: 148 residues processed: 1706 average time/residue: 0.5097 time to fit residues: 1414.0985 Evaluate side-chains 1698 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 149 poor density : 1549 time to evaluate : 4.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 11 VAL Chi-restraints excluded: chain 1A residue 12 LYS Chi-restraints excluded: chain 1A residue 23 MET Chi-restraints excluded: chain 1A residue 51 VAL Chi-restraints excluded: chain 1A residue 58 VAL Chi-restraints excluded: chain 1B residue 11 VAL Chi-restraints excluded: chain 1C residue 23 MET Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1D residue 21 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1E residue 58 VAL Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 25 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 58 VAL Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 31 ILE Chi-restraints excluded: chain 1I residue 61 THR Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1K residue 23 MET Chi-restraints excluded: chain 1K residue 53 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 23 MET Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 11 VAL Chi-restraints excluded: chain 1M residue 61 THR Chi-restraints excluded: chain 1N residue 43 LEU Chi-restraints excluded: chain 1N residue 54 VAL Chi-restraints excluded: chain 2A residue 4 LEU Chi-restraints excluded: chain 2A residue 24 CYS Chi-restraints excluded: chain 2A residue 31 ILE Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 23 MET Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 11 VAL Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 58 VAL Chi-restraints excluded: chain 2D residue 26 ILE Chi-restraints excluded: chain 2D residue 43 LEU Chi-restraints excluded: chain 2D residue 50 VAL Chi-restraints excluded: chain 2D residue 53 ILE Chi-restraints excluded: chain 2D residue 58 VAL Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2E residue 31 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2G residue 4 LEU Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2G residue 41 LYS Chi-restraints excluded: chain 2H residue 11 VAL Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 51 VAL Chi-restraints excluded: chain 2J residue 4 LEU Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 23 MET Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2M residue 31 ILE Chi-restraints excluded: chain 2N residue 23 MET Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 58 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 41 LYS Chi-restraints excluded: chain 3C residue 24 CYS Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3C residue 51 VAL Chi-restraints excluded: chain 3D residue 11 VAL Chi-restraints excluded: chain 3D residue 58 VAL Chi-restraints excluded: chain 3E residue 45 ILE Chi-restraints excluded: chain 3E residue 47 LEU Chi-restraints excluded: chain 3E residue 58 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 43 LEU Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3G residue 47 LEU Chi-restraints excluded: chain 3G residue 51 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3H residue 23 MET Chi-restraints excluded: chain 3I residue 11 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 58 VAL Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 58 VAL Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 58 VAL Chi-restraints excluded: chain 4D residue 11 VAL Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 23 MET Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 11 VAL Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4N residue 23 MET Chi-restraints excluded: chain 4O residue 31 ILE Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5A residue 58 VAL Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 21 VAL Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5B residue 58 VAL Chi-restraints excluded: chain 5C residue 11 VAL Chi-restraints excluded: chain 5C residue 23 MET Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5D residue 61 THR Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5E residue 50 VAL Chi-restraints excluded: chain 5F residue 26 ILE Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 58 VAL Chi-restraints excluded: chain 5G residue 46 LEU Chi-restraints excluded: chain 5G residue 47 LEU Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 4 LEU Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5M residue 11 VAL Chi-restraints excluded: chain 5M residue 54 VAL Chi-restraints excluded: chain 5N residue 31 ILE Chi-restraints excluded: chain 5N residue 47 LEU Chi-restraints excluded: chain 5O residue 21 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 447 optimal weight: 6.9990 chunk 52 optimal weight: 8.9990 chunk 264 optimal weight: 0.0030 chunk 339 optimal weight: 5.9990 chunk 262 optimal weight: 9.9990 chunk 390 optimal weight: 20.0000 chunk 259 optimal weight: 10.0000 chunk 462 optimal weight: 9.9990 chunk 289 optimal weight: 9.9990 chunk 282 optimal weight: 50.0000 chunk 213 optimal weight: 0.9990 overall best weight: 4.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.6901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 41600 Z= 0.255 Angle : 0.607 10.161 55410 Z= 0.299 Chirality : 0.037 0.197 7190 Planarity : 0.003 0.022 6070 Dihedral : 15.370 82.016 8495 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 4.57 % Allowed : 30.02 % Favored : 65.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.35 (0.11), residues: 4880 helix: -1.22 (0.08), residues: 3040 sheet: None (None), residues: 0 loop : -1.97 (0.14), residues: 1840 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.023 0.001 PHE4E 20 TYR 0.022 0.002 TYR2D 37 ARG 0.005 0.001 ARG5F 39 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1785 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 1595 time to evaluate : 4.684 Fit side-chains REVERT: 1A 12 LYS cc_start: 0.8190 (OUTLIER) cc_final: 0.7961 (tttp) REVERT: 1E 20 PHE cc_start: 0.7868 (t80) cc_final: 0.7381 (t80) REVERT: 1J 37 TYR cc_start: 0.8790 (t80) cc_final: 0.8441 (t80) REVERT: 1J 46 LEU cc_start: 0.8756 (mt) cc_final: 0.8417 (mt) REVERT: 1M 29 GLU cc_start: 0.7618 (tp30) cc_final: 0.7387 (tp30) REVERT: 1P 45 ILE cc_start: 0.8914 (mm) cc_final: 0.8699 (mm) REVERT: 2A 20 PHE cc_start: 0.8403 (t80) cc_final: 0.8140 (t80) REVERT: 2D 3 LEU cc_start: 0.7016 (tp) cc_final: 0.6814 (tp) REVERT: 2H 46 LEU cc_start: 0.9064 (mt) cc_final: 0.8863 (mp) REVERT: 2O 23 MET cc_start: 0.7048 (mtp) cc_final: 0.6595 (ttm) REVERT: 2O 29 GLU cc_start: 0.7467 (tp30) cc_final: 0.7237 (tp30) REVERT: 3F 10 ASP cc_start: 0.7390 (p0) cc_final: 0.7156 (p0) REVERT: 3M 37 TYR cc_start: 0.8814 (t80) cc_final: 0.8599 (t80) REVERT: 3M 39 ARG cc_start: 0.7793 (ttp80) cc_final: 0.7557 (ttp80) REVERT: 3P 37 TYR cc_start: 0.8782 (t80) cc_final: 0.8386 (t80) REVERT: 4G 27 ILE cc_start: 0.8887 (pt) cc_final: 0.8674 (mt) REVERT: 4I 22 MET cc_start: 0.7089 (tpp) cc_final: 0.6884 (tpp) REVERT: 4J 29 GLU cc_start: 0.7287 (tp30) cc_final: 0.6645 (tp30) REVERT: 4K 47 LEU cc_start: 0.8537 (tt) cc_final: 0.8289 (tt) REVERT: 5E 20 PHE cc_start: 0.8262 (t80) cc_final: 0.7977 (t80) REVERT: 5P 29 GLU cc_start: 0.7403 (tp30) cc_final: 0.7099 (tp30) outliers start: 190 outliers final: 171 residues processed: 1683 average time/residue: 0.5124 time to fit residues: 1410.5987 Evaluate side-chains 1722 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1550 time to evaluate : 4.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 11 VAL Chi-restraints excluded: chain 1A residue 12 LYS Chi-restraints excluded: chain 1A residue 23 MET Chi-restraints excluded: chain 1A residue 47 LEU Chi-restraints excluded: chain 1A residue 51 VAL Chi-restraints excluded: chain 1A residue 58 VAL Chi-restraints excluded: chain 1B residue 11 VAL Chi-restraints excluded: chain 1C residue 23 MET Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1D residue 11 VAL Chi-restraints excluded: chain 1D residue 21 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1E residue 58 VAL Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 25 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 58 VAL Chi-restraints excluded: chain 1H residue 23 MET Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 31 ILE Chi-restraints excluded: chain 1I residue 61 THR Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1K residue 53 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 53 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 11 VAL Chi-restraints excluded: chain 1M residue 61 THR Chi-restraints excluded: chain 1N residue 43 LEU Chi-restraints excluded: chain 2A residue 24 CYS Chi-restraints excluded: chain 2A residue 31 ILE Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2A residue 58 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 23 MET Chi-restraints excluded: chain 2B residue 24 CYS Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 11 VAL Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 58 VAL Chi-restraints excluded: chain 2D residue 51 VAL Chi-restraints excluded: chain 2D residue 58 VAL Chi-restraints excluded: chain 2E residue 21 VAL Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2E residue 31 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2F residue 11 VAL Chi-restraints excluded: chain 2G residue 4 LEU Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2G residue 41 LYS Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 43 LEU Chi-restraints excluded: chain 2I residue 47 LEU Chi-restraints excluded: chain 2J residue 4 LEU Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 23 MET Chi-restraints excluded: chain 2L residue 57 THR Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2M residue 31 ILE Chi-restraints excluded: chain 2M residue 50 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 58 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 41 LYS Chi-restraints excluded: chain 3B residue 53 ILE Chi-restraints excluded: chain 3C residue 24 CYS Chi-restraints excluded: chain 3C residue 31 ILE Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3D residue 11 VAL Chi-restraints excluded: chain 3D residue 50 VAL Chi-restraints excluded: chain 3E residue 45 ILE Chi-restraints excluded: chain 3E residue 47 LEU Chi-restraints excluded: chain 3E residue 58 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 43 LEU Chi-restraints excluded: chain 3G residue 11 VAL Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3G residue 47 LEU Chi-restraints excluded: chain 3G residue 51 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3H residue 23 MET Chi-restraints excluded: chain 3I residue 4 LEU Chi-restraints excluded: chain 3I residue 11 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 47 LEU Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 4 LEU Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 46 LEU Chi-restraints excluded: chain 3J residue 58 VAL Chi-restraints excluded: chain 3K residue 51 VAL Chi-restraints excluded: chain 3L residue 23 MET Chi-restraints excluded: chain 3N residue 43 LEU Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 53 ILE Chi-restraints excluded: chain 4C residue 58 VAL Chi-restraints excluded: chain 4D residue 11 VAL Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 54 VAL Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 4 LEU Chi-restraints excluded: chain 4F residue 11 VAL Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 23 MET Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4K residue 23 MET Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4N residue 23 MET Chi-restraints excluded: chain 4O residue 21 VAL Chi-restraints excluded: chain 4O residue 31 ILE Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5A residue 58 VAL Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5B residue 58 VAL Chi-restraints excluded: chain 5C residue 11 VAL Chi-restraints excluded: chain 5C residue 23 MET Chi-restraints excluded: chain 5C residue 31 ILE Chi-restraints excluded: chain 5C residue 57 THR Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5C residue 61 THR Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5D residue 61 THR Chi-restraints excluded: chain 5E residue 11 VAL Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5F residue 26 ILE Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 58 VAL Chi-restraints excluded: chain 5G residue 23 MET Chi-restraints excluded: chain 5G residue 31 ILE Chi-restraints excluded: chain 5G residue 46 LEU Chi-restraints excluded: chain 5G residue 47 LEU Chi-restraints excluded: chain 5H residue 11 VAL Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5I residue 61 THR Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 4 LEU Chi-restraints excluded: chain 5K residue 31 ILE Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5L residue 4 LEU Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5M residue 11 VAL Chi-restraints excluded: chain 5M residue 54 VAL Chi-restraints excluded: chain 5N residue 47 LEU Chi-restraints excluded: chain 5O residue 21 VAL Chi-restraints excluded: chain 5P residue 53 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 286 optimal weight: 3.9990 chunk 184 optimal weight: 7.9990 chunk 276 optimal weight: 50.0000 chunk 139 optimal weight: 20.0000 chunk 90 optimal weight: 50.0000 chunk 89 optimal weight: 9.9990 chunk 294 optimal weight: 10.0000 chunk 315 optimal weight: 2.9990 chunk 228 optimal weight: 9.9990 chunk 43 optimal weight: 20.0000 chunk 363 optimal weight: 0.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.7050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 41600 Z= 0.275 Angle : 0.624 10.976 55410 Z= 0.306 Chirality : 0.038 0.224 7190 Planarity : 0.003 0.020 6070 Dihedral : 15.430 82.940 8495 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 5.38 % Allowed : 30.26 % Favored : 64.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.11), residues: 4880 helix: -1.18 (0.08), residues: 3040 sheet: None (None), residues: 0 loop : -1.94 (0.14), residues: 1840 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.028 0.001 PHE3N 15 TYR 0.023 0.002 TYR2D 37 ARG 0.005 0.000 ARG5F 39 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1813 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1589 time to evaluate : 4.913 Fit side-chains REVERT: 1A 12 LYS cc_start: 0.8276 (OUTLIER) cc_final: 0.8036 (tttp) REVERT: 1E 20 PHE cc_start: 0.7960 (t80) cc_final: 0.7686 (t80) REVERT: 1J 37 TYR cc_start: 0.8800 (t80) cc_final: 0.8459 (t80) REVERT: 1J 46 LEU cc_start: 0.8800 (mt) cc_final: 0.8480 (mt) REVERT: 1K 26 ILE cc_start: 0.8796 (mm) cc_final: 0.8548 (mt) REVERT: 1L 40 THR cc_start: 0.8565 (m) cc_final: 0.8318 (p) REVERT: 1M 29 GLU cc_start: 0.7644 (tp30) cc_final: 0.7274 (tp30) REVERT: 1N 41 LYS cc_start: 0.8442 (mttp) cc_final: 0.8238 (tppt) REVERT: 2A 20 PHE cc_start: 0.8397 (t80) cc_final: 0.8143 (t80) REVERT: 2H 46 LEU cc_start: 0.9079 (mt) cc_final: 0.8876 (mp) REVERT: 2H 61 THR cc_start: 0.7737 (p) cc_final: 0.7372 (m) REVERT: 2O 23 MET cc_start: 0.6900 (mtp) cc_final: 0.6695 (ttm) REVERT: 2O 29 GLU cc_start: 0.7407 (tp30) cc_final: 0.7163 (tp30) REVERT: 3F 10 ASP cc_start: 0.7404 (p0) cc_final: 0.7158 (p0) REVERT: 3F 24 CYS cc_start: 0.7349 (p) cc_final: 0.7061 (p) REVERT: 3M 37 TYR cc_start: 0.8855 (t80) cc_final: 0.8581 (t80) REVERT: 3M 39 ARG cc_start: 0.7762 (ttp80) cc_final: 0.7470 (ttp80) REVERT: 3O 23 MET cc_start: 0.7025 (ttm) cc_final: 0.6802 (ttm) REVERT: 3P 37 TYR cc_start: 0.8822 (t80) cc_final: 0.8456 (t80) REVERT: 4J 29 GLU cc_start: 0.7351 (tp30) cc_final: 0.6666 (tp30) REVERT: 4K 47 LEU cc_start: 0.8538 (tt) cc_final: 0.8305 (tt) REVERT: 4M 10 ASP cc_start: 0.7789 (p0) cc_final: 0.7541 (p0) REVERT: 5E 20 PHE cc_start: 0.8223 (t80) cc_final: 0.7927 (t80) REVERT: 5P 29 GLU cc_start: 0.7395 (tp30) cc_final: 0.7177 (tp30) outliers start: 224 outliers final: 201 residues processed: 1696 average time/residue: 0.5328 time to fit residues: 1484.7374 Evaluate side-chains 1757 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1555 time to evaluate : 4.442 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 11 VAL Chi-restraints excluded: chain 1A residue 12 LYS Chi-restraints excluded: chain 1A residue 23 MET Chi-restraints excluded: chain 1A residue 47 LEU Chi-restraints excluded: chain 1A residue 51 VAL Chi-restraints excluded: chain 1A residue 58 VAL Chi-restraints excluded: chain 1B residue 11 VAL Chi-restraints excluded: chain 1C residue 23 MET Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1C residue 61 THR Chi-restraints excluded: chain 1D residue 11 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1E residue 58 VAL Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 25 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 58 VAL Chi-restraints excluded: chain 1H residue 23 MET Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 23 MET Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 31 ILE Chi-restraints excluded: chain 1I residue 50 VAL Chi-restraints excluded: chain 1I residue 61 THR Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 23 MET Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1J residue 58 VAL Chi-restraints excluded: chain 1K residue 53 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1K residue 58 VAL Chi-restraints excluded: chain 1L residue 21 VAL Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 53 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 11 VAL Chi-restraints excluded: chain 1M residue 61 THR Chi-restraints excluded: chain 1N residue 11 VAL Chi-restraints excluded: chain 1N residue 43 LEU Chi-restraints excluded: chain 1O residue 31 ILE Chi-restraints excluded: chain 1O residue 53 ILE Chi-restraints excluded: chain 2A residue 23 MET Chi-restraints excluded: chain 2A residue 24 CYS Chi-restraints excluded: chain 2A residue 31 ILE Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2A residue 58 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 23 MET Chi-restraints excluded: chain 2B residue 24 CYS Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 11 VAL Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 58 VAL Chi-restraints excluded: chain 2D residue 25 ILE Chi-restraints excluded: chain 2D residue 43 LEU Chi-restraints excluded: chain 2D residue 51 VAL Chi-restraints excluded: chain 2D residue 58 VAL Chi-restraints excluded: chain 2E residue 12 LYS Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2E residue 31 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2F residue 11 VAL Chi-restraints excluded: chain 2G residue 4 LEU Chi-restraints excluded: chain 2G residue 25 ILE Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2G residue 41 LYS Chi-restraints excluded: chain 2H residue 11 VAL Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 11 VAL Chi-restraints excluded: chain 2I residue 43 LEU Chi-restraints excluded: chain 2I residue 47 LEU Chi-restraints excluded: chain 2I residue 51 VAL Chi-restraints excluded: chain 2J residue 4 LEU Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 23 MET Chi-restraints excluded: chain 2L residue 57 THR Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2M residue 31 ILE Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2O residue 54 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3A residue 58 VAL Chi-restraints excluded: chain 3B residue 22 MET Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 41 LYS Chi-restraints excluded: chain 3B residue 58 VAL Chi-restraints excluded: chain 3C residue 24 CYS Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3C residue 51 VAL Chi-restraints excluded: chain 3D residue 11 VAL Chi-restraints excluded: chain 3D residue 50 VAL Chi-restraints excluded: chain 3D residue 58 VAL Chi-restraints excluded: chain 3E residue 45 ILE Chi-restraints excluded: chain 3E residue 47 LEU Chi-restraints excluded: chain 3E residue 58 VAL Chi-restraints excluded: chain 3F residue 11 VAL Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 43 LEU Chi-restraints excluded: chain 3F residue 53 ILE Chi-restraints excluded: chain 3G residue 11 VAL Chi-restraints excluded: chain 3G residue 23 MET Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3G residue 51 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3I residue 4 LEU Chi-restraints excluded: chain 3I residue 11 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 58 VAL Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 4 LEU Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 46 LEU Chi-restraints excluded: chain 3J residue 58 VAL Chi-restraints excluded: chain 3K residue 51 VAL Chi-restraints excluded: chain 3L residue 23 MET Chi-restraints excluded: chain 3L residue 61 THR Chi-restraints excluded: chain 3N residue 43 LEU Chi-restraints excluded: chain 3N residue 54 VAL Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 19 SER Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 53 ILE Chi-restraints excluded: chain 4C residue 58 VAL Chi-restraints excluded: chain 4C residue 61 THR Chi-restraints excluded: chain 4D residue 11 VAL Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 23 MET Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 54 VAL Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 4 LEU Chi-restraints excluded: chain 4F residue 11 VAL Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4H residue 57 THR Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 23 MET Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 43 LEU Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4K residue 23 MET Chi-restraints excluded: chain 4L residue 12 LYS Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4N residue 23 MET Chi-restraints excluded: chain 4O residue 21 VAL Chi-restraints excluded: chain 4O residue 31 ILE Chi-restraints excluded: chain 4P residue 54 VAL Chi-restraints excluded: chain 5A residue 57 THR Chi-restraints excluded: chain 5A residue 58 VAL Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5B residue 57 THR Chi-restraints excluded: chain 5B residue 58 VAL Chi-restraints excluded: chain 5C residue 11 VAL Chi-restraints excluded: chain 5C residue 23 MET Chi-restraints excluded: chain 5C residue 31 ILE Chi-restraints excluded: chain 5C residue 57 THR Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5C residue 61 THR Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5D residue 61 THR Chi-restraints excluded: chain 5E residue 11 VAL Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5F residue 11 VAL Chi-restraints excluded: chain 5F residue 26 ILE Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 58 VAL Chi-restraints excluded: chain 5G residue 4 LEU Chi-restraints excluded: chain 5G residue 31 ILE Chi-restraints excluded: chain 5G residue 46 LEU Chi-restraints excluded: chain 5G residue 47 LEU Chi-restraints excluded: chain 5H residue 11 VAL Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5I residue 61 THR Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 4 LEU Chi-restraints excluded: chain 5K residue 31 ILE Chi-restraints excluded: chain 5K residue 50 VAL Chi-restraints excluded: chain 5K residue 58 VAL Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5M residue 11 VAL Chi-restraints excluded: chain 5M residue 23 MET Chi-restraints excluded: chain 5M residue 54 VAL Chi-restraints excluded: chain 5N residue 47 LEU Chi-restraints excluded: chain 5N residue 54 VAL Chi-restraints excluded: chain 5O residue 21 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 420 optimal weight: 9.9990 chunk 443 optimal weight: 0.9990 chunk 404 optimal weight: 6.9990 chunk 431 optimal weight: 6.9990 chunk 259 optimal weight: 7.9990 chunk 187 optimal weight: 50.0000 chunk 338 optimal weight: 2.9990 chunk 132 optimal weight: 0.7980 chunk 389 optimal weight: 1.9990 chunk 407 optimal weight: 4.9990 chunk 429 optimal weight: 10.0000 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.7295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 41600 Z= 0.184 Angle : 0.593 11.848 55410 Z= 0.289 Chirality : 0.036 0.178 7190 Planarity : 0.002 0.016 6070 Dihedral : 14.560 78.896 8495 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 3.53 % Allowed : 32.55 % Favored : 63.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.11), residues: 4880 helix: -0.57 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.58 (0.17), residues: 1520 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.037 0.001 PHE5B 20 TYR 0.022 0.002 TYR5E 37 ARG 0.004 0.000 ARG3N 39 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1776 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 1629 time to evaluate : 4.283 Fit side-chains REVERT: 1A 12 LYS cc_start: 0.8213 (OUTLIER) cc_final: 0.7992 (tttp) REVERT: 1L 40 THR cc_start: 0.8554 (m) cc_final: 0.8314 (p) REVERT: 1M 29 GLU cc_start: 0.7451 (tp30) cc_final: 0.7048 (tp30) REVERT: 1N 41 LYS cc_start: 0.8386 (mttp) cc_final: 0.8161 (tppt) REVERT: 2B 27 ILE cc_start: 0.9163 (pt) cc_final: 0.8877 (pt) REVERT: 2H 46 LEU cc_start: 0.9065 (mt) cc_final: 0.8860 (mp) REVERT: 2H 61 THR cc_start: 0.7585 (p) cc_final: 0.7134 (m) REVERT: 2K 37 TYR cc_start: 0.8848 (t80) cc_final: 0.8435 (t80) REVERT: 2L 12 LYS cc_start: 0.8022 (tttt) cc_final: 0.7820 (tttt) REVERT: 2O 29 GLU cc_start: 0.7242 (tp30) cc_final: 0.7030 (tp30) REVERT: 3M 37 TYR cc_start: 0.8780 (t80) cc_final: 0.8501 (t80) REVERT: 3M 39 ARG cc_start: 0.7596 (ttp80) cc_final: 0.7351 (ttp80) REVERT: 3O 23 MET cc_start: 0.7094 (ttm) cc_final: 0.6868 (ttm) REVERT: 4J 29 GLU cc_start: 0.7278 (tp30) cc_final: 0.6726 (tp30) REVERT: 4M 10 ASP cc_start: 0.7562 (p0) cc_final: 0.7269 (p0) REVERT: 5E 20 PHE cc_start: 0.8176 (t80) cc_final: 0.7912 (t80) REVERT: 5K 10 ASP cc_start: 0.7337 (p0) cc_final: 0.7119 (p0) REVERT: 5K 37 TYR cc_start: 0.8883 (t80) cc_final: 0.8437 (t80) outliers start: 147 outliers final: 134 residues processed: 1688 average time/residue: 0.5054 time to fit residues: 1394.6254 Evaluate side-chains 1701 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1566 time to evaluate : 4.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 12 LYS Chi-restraints excluded: chain 1B residue 11 VAL Chi-restraints excluded: chain 1C residue 23 MET Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1D residue 11 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 25 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 58 VAL Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 23 MET Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1J residue 58 VAL Chi-restraints excluded: chain 1K residue 46 LEU Chi-restraints excluded: chain 1K residue 53 ILE Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 21 VAL Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1M residue 11 VAL Chi-restraints excluded: chain 1N residue 43 LEU Chi-restraints excluded: chain 2A residue 24 CYS Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 24 CYS Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2C residue 58 VAL Chi-restraints excluded: chain 2D residue 25 ILE Chi-restraints excluded: chain 2D residue 43 LEU Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2F residue 11 VAL Chi-restraints excluded: chain 2G residue 25 ILE Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 43 LEU Chi-restraints excluded: chain 2I residue 47 LEU Chi-restraints excluded: chain 2I residue 51 VAL Chi-restraints excluded: chain 2J residue 31 ILE Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2O residue 54 VAL Chi-restraints excluded: chain 2P residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 53 ILE Chi-restraints excluded: chain 3C residue 24 CYS Chi-restraints excluded: chain 3C residue 31 ILE Chi-restraints excluded: chain 3C residue 41 LYS Chi-restraints excluded: chain 3D residue 12 LYS Chi-restraints excluded: chain 3D residue 58 VAL Chi-restraints excluded: chain 3E residue 47 LEU Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 53 ILE Chi-restraints excluded: chain 3G residue 23 MET Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3G residue 51 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 58 VAL Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 4 LEU Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 46 LEU Chi-restraints excluded: chain 3K residue 51 VAL Chi-restraints excluded: chain 3L residue 23 MET Chi-restraints excluded: chain 3N residue 54 VAL Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 43 LEU Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 53 ILE Chi-restraints excluded: chain 4C residue 58 VAL Chi-restraints excluded: chain 4D residue 11 VAL Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 23 MET Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 43 LEU Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 4 LEU Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 43 LEU Chi-restraints excluded: chain 4J residue 51 VAL Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4K residue 23 MET Chi-restraints excluded: chain 4L residue 12 LYS Chi-restraints excluded: chain 4L residue 31 ILE Chi-restraints excluded: chain 4N residue 23 MET Chi-restraints excluded: chain 4O residue 31 ILE Chi-restraints excluded: chain 4P residue 41 LYS Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5C residue 23 MET Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5E residue 11 VAL Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5F residue 11 VAL Chi-restraints excluded: chain 5F residue 31 ILE Chi-restraints excluded: chain 5F residue 53 ILE Chi-restraints excluded: chain 5G residue 4 LEU Chi-restraints excluded: chain 5H residue 11 VAL Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 23 MET Chi-restraints excluded: chain 5K residue 31 ILE Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5M residue 11 VAL Chi-restraints excluded: chain 5M residue 23 MET Chi-restraints excluded: chain 5M residue 54 VAL Chi-restraints excluded: chain 5N residue 47 LEU Chi-restraints excluded: chain 5N residue 54 VAL Chi-restraints excluded: chain 5O residue 21 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 283 optimal weight: 50.0000 chunk 455 optimal weight: 5.9990 chunk 278 optimal weight: 5.9990 chunk 216 optimal weight: 0.0770 chunk 316 optimal weight: 0.0970 chunk 478 optimal weight: 4.9990 chunk 440 optimal weight: 6.9990 chunk 380 optimal weight: 7.9990 chunk 39 optimal weight: 6.9990 chunk 294 optimal weight: 0.0010 chunk 233 optimal weight: 6.9990 overall best weight: 2.2346 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.7406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 41600 Z= 0.187 Angle : 0.614 13.143 55410 Z= 0.297 Chirality : 0.037 0.193 7190 Planarity : 0.002 0.022 6070 Dihedral : 14.289 74.841 8495 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.69 % Favored : 95.31 % Rotamer: Outliers : 3.25 % Allowed : 33.56 % Favored : 63.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.21 (0.12), residues: 4880 helix: -0.36 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.57 (0.17), residues: 1520 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.037 0.001 PHE5B 20 TYR 0.027 0.002 TYR5E 37 ARG 0.005 0.000 ARG4G 39 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9760 Ramachandran restraints generated. 4880 Oldfield, 0 Emsley, 4880 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1726 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1591 time to evaluate : 4.514 Fit side-chains REVERT: 1L 40 THR cc_start: 0.8519 (m) cc_final: 0.8290 (p) REVERT: 1M 29 GLU cc_start: 0.7463 (tp30) cc_final: 0.7090 (tp30) REVERT: 2B 22 MET cc_start: 0.7227 (mmp) cc_final: 0.7007 (mmp) REVERT: 2B 27 ILE cc_start: 0.9149 (pt) cc_final: 0.8887 (pt) REVERT: 2G 41 LYS cc_start: 0.8051 (OUTLIER) cc_final: 0.7751 (tppt) REVERT: 2H 61 THR cc_start: 0.7572 (p) cc_final: 0.7114 (m) REVERT: 2K 37 TYR cc_start: 0.8818 (t80) cc_final: 0.8260 (t80) REVERT: 2O 29 GLU cc_start: 0.7316 (tp30) cc_final: 0.7019 (tp30) REVERT: 3L 29 GLU cc_start: 0.7498 (tp30) cc_final: 0.7023 (tp30) REVERT: 3M 37 TYR cc_start: 0.8773 (t80) cc_final: 0.8553 (t80) REVERT: 3M 39 ARG cc_start: 0.7606 (ttp80) cc_final: 0.7288 (ttp80) REVERT: 3O 23 MET cc_start: 0.7126 (ttm) cc_final: 0.6873 (ttm) REVERT: 4J 29 GLU cc_start: 0.7307 (tp30) cc_final: 0.6664 (tp30) REVERT: 4M 10 ASP cc_start: 0.7466 (p0) cc_final: 0.7127 (p0) REVERT: 5E 20 PHE cc_start: 0.8125 (t80) cc_final: 0.7867 (t80) REVERT: 5K 37 TYR cc_start: 0.8886 (t80) cc_final: 0.8420 (t80) outliers start: 135 outliers final: 121 residues processed: 1649 average time/residue: 0.5173 time to fit residues: 1388.5478 Evaluate side-chains 1676 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 1554 time to evaluate : 4.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1C residue 23 MET Chi-restraints excluded: chain 1C residue 26 ILE Chi-restraints excluded: chain 1C residue 53 ILE Chi-restraints excluded: chain 1D residue 11 VAL Chi-restraints excluded: chain 1D residue 26 ILE Chi-restraints excluded: chain 1D residue 31 ILE Chi-restraints excluded: chain 1E residue 26 ILE Chi-restraints excluded: chain 1E residue 31 ILE Chi-restraints excluded: chain 1F residue 26 ILE Chi-restraints excluded: chain 1G residue 25 ILE Chi-restraints excluded: chain 1G residue 26 ILE Chi-restraints excluded: chain 1G residue 58 VAL Chi-restraints excluded: chain 1H residue 23 MET Chi-restraints excluded: chain 1H residue 26 ILE Chi-restraints excluded: chain 1I residue 26 ILE Chi-restraints excluded: chain 1I residue 61 THR Chi-restraints excluded: chain 1J residue 21 VAL Chi-restraints excluded: chain 1J residue 23 MET Chi-restraints excluded: chain 1J residue 26 ILE Chi-restraints excluded: chain 1K residue 46 LEU Chi-restraints excluded: chain 1K residue 51 VAL Chi-restraints excluded: chain 1K residue 54 VAL Chi-restraints excluded: chain 1L residue 26 ILE Chi-restraints excluded: chain 1L residue 54 VAL Chi-restraints excluded: chain 1L residue 58 VAL Chi-restraints excluded: chain 1N residue 43 LEU Chi-restraints excluded: chain 2A residue 24 CYS Chi-restraints excluded: chain 2A residue 47 LEU Chi-restraints excluded: chain 2A residue 51 VAL Chi-restraints excluded: chain 2B residue 21 VAL Chi-restraints excluded: chain 2B residue 24 CYS Chi-restraints excluded: chain 2B residue 47 LEU Chi-restraints excluded: chain 2C residue 26 ILE Chi-restraints excluded: chain 2D residue 25 ILE Chi-restraints excluded: chain 2E residue 26 ILE Chi-restraints excluded: chain 2F residue 4 LEU Chi-restraints excluded: chain 2F residue 11 VAL Chi-restraints excluded: chain 2G residue 25 ILE Chi-restraints excluded: chain 2G residue 26 ILE Chi-restraints excluded: chain 2G residue 41 LYS Chi-restraints excluded: chain 2H residue 31 ILE Chi-restraints excluded: chain 2I residue 43 LEU Chi-restraints excluded: chain 2I residue 47 LEU Chi-restraints excluded: chain 2K residue 54 VAL Chi-restraints excluded: chain 2L residue 58 VAL Chi-restraints excluded: chain 2M residue 11 VAL Chi-restraints excluded: chain 2N residue 50 VAL Chi-restraints excluded: chain 2P residue 54 VAL Chi-restraints excluded: chain 3B residue 26 ILE Chi-restraints excluded: chain 3B residue 53 ILE Chi-restraints excluded: chain 3C residue 24 CYS Chi-restraints excluded: chain 3C residue 31 ILE Chi-restraints excluded: chain 3D residue 58 VAL Chi-restraints excluded: chain 3E residue 4 LEU Chi-restraints excluded: chain 3E residue 47 LEU Chi-restraints excluded: chain 3F residue 26 ILE Chi-restraints excluded: chain 3F residue 53 ILE Chi-restraints excluded: chain 3G residue 23 MET Chi-restraints excluded: chain 3G residue 31 ILE Chi-restraints excluded: chain 3G residue 51 VAL Chi-restraints excluded: chain 3H residue 11 VAL Chi-restraints excluded: chain 3H residue 21 VAL Chi-restraints excluded: chain 3I residue 31 ILE Chi-restraints excluded: chain 3I residue 58 VAL Chi-restraints excluded: chain 3I residue 61 THR Chi-restraints excluded: chain 3J residue 4 LEU Chi-restraints excluded: chain 3J residue 11 VAL Chi-restraints excluded: chain 3J residue 46 LEU Chi-restraints excluded: chain 3K residue 51 VAL Chi-restraints excluded: chain 3N residue 54 VAL Chi-restraints excluded: chain 3P residue 53 ILE Chi-restraints excluded: chain 4A residue 43 LEU Chi-restraints excluded: chain 4A residue 58 VAL Chi-restraints excluded: chain 4B residue 31 ILE Chi-restraints excluded: chain 4C residue 19 SER Chi-restraints excluded: chain 4C residue 26 ILE Chi-restraints excluded: chain 4C residue 53 ILE Chi-restraints excluded: chain 4D residue 21 VAL Chi-restraints excluded: chain 4D residue 23 MET Chi-restraints excluded: chain 4D residue 31 ILE Chi-restraints excluded: chain 4D residue 58 VAL Chi-restraints excluded: chain 4E residue 43 LEU Chi-restraints excluded: chain 4E residue 58 VAL Chi-restraints excluded: chain 4F residue 4 LEU Chi-restraints excluded: chain 4H residue 21 VAL Chi-restraints excluded: chain 4I residue 21 VAL Chi-restraints excluded: chain 4I residue 23 MET Chi-restraints excluded: chain 4I residue 26 ILE Chi-restraints excluded: chain 4I residue 43 LEU Chi-restraints excluded: chain 4J residue 51 VAL Chi-restraints excluded: chain 4K residue 4 LEU Chi-restraints excluded: chain 4K residue 23 MET Chi-restraints excluded: chain 4N residue 23 MET Chi-restraints excluded: chain 4P residue 41 LYS Chi-restraints excluded: chain 5B residue 11 VAL Chi-restraints excluded: chain 5B residue 25 ILE Chi-restraints excluded: chain 5B residue 26 ILE Chi-restraints excluded: chain 5B residue 53 ILE Chi-restraints excluded: chain 5C residue 23 MET Chi-restraints excluded: chain 5C residue 58 VAL Chi-restraints excluded: chain 5D residue 43 LEU Chi-restraints excluded: chain 5D residue 58 VAL Chi-restraints excluded: chain 5E residue 11 VAL Chi-restraints excluded: chain 5E residue 12 LYS Chi-restraints excluded: chain 5E residue 21 VAL Chi-restraints excluded: chain 5E residue 26 ILE Chi-restraints excluded: chain 5F residue 11 VAL Chi-restraints excluded: chain 5G residue 4 LEU Chi-restraints excluded: chain 5H residue 11 VAL Chi-restraints excluded: chain 5I residue 31 ILE Chi-restraints excluded: chain 5I residue 58 VAL Chi-restraints excluded: chain 5J residue 50 VAL Chi-restraints excluded: chain 5J residue 54 VAL Chi-restraints excluded: chain 5K residue 23 MET Chi-restraints excluded: chain 5K residue 31 ILE Chi-restraints excluded: chain 5K residue 58 VAL Chi-restraints excluded: chain 5L residue 21 VAL Chi-restraints excluded: chain 5M residue 23 MET Chi-restraints excluded: chain 5M residue 54 VAL Chi-restraints excluded: chain 5N residue 47 LEU Chi-restraints excluded: chain 5N residue 54 VAL Chi-restraints excluded: chain 5O residue 21 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 302 optimal weight: 5.9990 chunk 405 optimal weight: 6.9990 chunk 116 optimal weight: 9.9990 chunk 351 optimal weight: 7.9990 chunk 56 optimal weight: 5.9990 chunk 105 optimal weight: 10.0000 chunk 381 optimal weight: 0.8980 chunk 159 optimal weight: 9.9990 chunk 391 optimal weight: 7.9990 chunk 48 optimal weight: 20.0000 chunk 70 optimal weight: 10.0000 overall best weight: 5.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.118961 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.094540 restraints weight = 57871.808| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.098773 restraints weight = 28844.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.101613 restraints weight = 17656.146| |-----------------------------------------------------------------------------| r_work (final): 0.3303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.7307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 41600 Z= 0.296 Angle : 0.674 11.302 55410 Z= 0.325 Chirality : 0.039 0.277 7190 Planarity : 0.003 0.022 6070 Dihedral : 15.161 74.439 8495 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 11.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.64 % Favored : 94.36 % Rotamer: Outliers : 3.61 % Allowed : 33.99 % Favored : 62.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.24 (0.11), residues: 4880 helix: -0.52 (0.08), residues: 3280 sheet: None (None), residues: 0 loop : -1.19 (0.17), residues: 1600 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.034 0.002 PHE5B 20 TYR 0.027 0.002 TYR5E 37 ARG 0.005 0.000 ARG4G 39 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18004.21 seconds wall clock time: 317 minutes 33.12 seconds (19053.12 seconds total)