Starting phenix.real_space_refine (version: dev) on Wed Dec 21 07:01:32 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/12_2022/5leg_4042_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/12_2022/5leg_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_4042/12_2022/5leg_4042.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/12_2022/5leg_4042.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/12_2022/5leg_4042_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5leg_4042/12_2022/5leg_4042_neut_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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 Convert atoms to be neutral 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: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/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: 22.40, per 1000 atoms: 0.54 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: 17.01 Conformation dependent library (CDL) restraints added in 6.1 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: 2.06 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: 11.81 Time building geometry restraints manager: 18.39 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: 22575 17.23 - 34.47: 1014 34.47 - 51.70: 746 51.70 - 68.94: 225 68.94 - 86.17: 240 Dihedral angle restraints: 24800 sinusoidal: 10640 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 24797 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 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. 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: 0.220 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 5.310 Check model and map are aligned: 0.670 Convert atoms to be neutral: 0.360 Process input model: 97.930 Find NCS groups from input model: 3.930 Set up NCS constraints: 0.770 Set refine NCS operators: 0.000 Set scattering table: 0.020 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:3.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 112.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7515 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 : 17.487 86.173 15680 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 % 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 *********************** 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 : 4.941 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 2125 average time/residue: 0.4530 time to fit residues: 1637.7968 Evaluate side-chains 1695 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1695 time to evaluate : 5.327 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 6.1517 ------------------------------------------------------------------------------- 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: 3.9990 chunk 124 optimal weight: 1.9990 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: 1.7988 ------------------------------------------------------------------------------- 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: 0.7596 moved from start: 0.4428 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.037 41600 Z= 0.213 Angle : 0.710 9.484 55410 Z= 0.370 Chirality : 0.039 0.141 7190 Planarity : 0.004 0.013 6070 Dihedral : 15.241 59.966 7520 Min Nonbonded Distance : 2.329 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer Outliers : 4.98 % 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: -3.51 (0.11), residues: 4880 helix: -2.25 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.17 (0.15), residues: 1760 *********************** 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 2206 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1999 time to evaluate : 4.694 Fit side-chains outliers start: 207 outliers final: 125 residues processed: 2065 average time/residue: 0.4971 time to fit residues: 1744.9991 Evaluate side-chains 1834 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1709 time to evaluate : 4.564 Switching outliers to nearest non-outliers outliers start: 125 outliers final: 0 residues processed: 125 average time/residue: 0.3611 time to fit residues: 92.5430 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 3.9990 chunk 362 optimal weight: 6.9990 chunk 296 optimal weight: 10.0000 chunk 120 optimal weight: 0.7980 chunk 436 optimal weight: 9.9990 chunk 471 optimal weight: 0.8980 chunk 388 optimal weight: 8.9990 chunk 433 optimal weight: 9.9990 chunk 148 optimal weight: 10.0000 chunk 350 optimal weight: 8.9990 overall best weight: 4.3386 ------------------------------------------------------------------------------- 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: 0.7830 moved from start: 0.5670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.039 41600 Z= 0.253 Angle : 0.637 8.388 55410 Z= 0.324 Chirality : 0.038 0.180 7190 Planarity : 0.003 0.022 6070 Dihedral : 14.370 59.726 7520 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.63 % Favored : 95.37 % Rotamer Outliers : 3.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.00 (0.11), residues: 4880 helix: -1.78 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.12 (0.15), residues: 1760 *********************** 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 1983 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1833 time to evaluate : 4.596 Fit side-chains outliers start: 150 outliers final: 103 residues processed: 1885 average time/residue: 0.5267 time to fit residues: 1652.7445 Evaluate side-chains 1747 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 1644 time to evaluate : 5.348 Switching outliers to nearest non-outliers outliers start: 103 outliers final: 0 residues processed: 103 average time/residue: 0.3985 time to fit residues: 83.3124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 431 optimal weight: 4.9990 chunk 328 optimal weight: 0.8980 chunk 226 optimal weight: 10.0000 chunk 48 optimal weight: 20.0000 chunk 208 optimal weight: 8.9990 chunk 293 optimal weight: 4.9990 chunk 438 optimal weight: 5.9990 chunk 463 optimal weight: 20.0000 chunk 228 optimal weight: 7.9990 chunk 415 optimal weight: 9.9990 chunk 125 optimal weight: 10.0000 overall best weight: 4.9788 ------------------------------------------------------------------------------- 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: 0.7892 moved from start: 0.6272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.041 41600 Z= 0.268 Angle : 0.624 10.353 55410 Z= 0.309 Chirality : 0.037 0.182 7190 Planarity : 0.003 0.025 6070 Dihedral : 13.966 59.886 7520 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 11.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.75 % Favored : 96.25 % Rotamer Outliers : 3.41 % 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: -2.62 (0.11), residues: 4880 helix: -1.46 (0.08), residues: 3120 sheet: None (None), residues: 0 loop : -2.01 (0.15), residues: 1760 *********************** 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 1846 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1704 time to evaluate : 4.616 Fit side-chains outliers start: 142 outliers final: 82 residues processed: 1756 average time/residue: 0.5302 time to fit residues: 1542.2992 Evaluate side-chains 1655 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 1573 time to evaluate : 4.331 Switching outliers to nearest non-outliers outliers start: 82 outliers final: 0 residues processed: 82 average time/residue: 0.3566 time to fit residues: 61.6255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 386 optimal weight: 10.0000 chunk 263 optimal weight: 4.9990 chunk 6 optimal weight: 30.0000 chunk 345 optimal weight: 9.9990 chunk 191 optimal weight: 0.1980 chunk 395 optimal weight: 7.9990 chunk 320 optimal weight: 6.9990 chunk 0 optimal weight: 30.0000 chunk 236 optimal weight: 4.9990 chunk 416 optimal weight: 5.9990 chunk 117 optimal weight: 2.9990 overall best weight: 3.8388 ------------------------------------------------------------------------------- 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: 0.7883 moved from start: 0.6625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 41600 Z= 0.228 Angle : 0.585 9.813 55410 Z= 0.289 Chirality : 0.036 0.184 7190 Planarity : 0.003 0.021 6070 Dihedral : 13.382 59.921 7520 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer Outliers : 2.28 % 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: -2.09 (0.11), residues: 4880 helix: -1.11 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.68 (0.17), residues: 1520 *********************** 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 1748 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1653 time to evaluate : 4.754 Fit side-chains outliers start: 95 outliers final: 56 residues processed: 1684 average time/residue: 0.5083 time to fit residues: 1409.2921 Evaluate side-chains 1620 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 1564 time to evaluate : 4.967 Switching outliers to nearest non-outliers outliers start: 56 outliers final: 0 residues processed: 56 average time/residue: 0.3768 time to fit residues: 45.2812 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 156 optimal weight: 8.9990 chunk 417 optimal weight: 8.9990 chunk 91 optimal weight: 50.0000 chunk 272 optimal weight: 6.9990 chunk 114 optimal weight: 3.9990 chunk 464 optimal weight: 8.9990 chunk 385 optimal weight: 20.0000 chunk 215 optimal weight: 2.9990 chunk 38 optimal weight: 10.0000 chunk 153 optimal weight: 1.9990 chunk 243 optimal weight: 2.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- 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: 0.7888 moved from start: 0.6817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.057 41600 Z= 0.226 Angle : 0.578 8.963 55410 Z= 0.286 Chirality : 0.036 0.217 7190 Planarity : 0.002 0.018 6070 Dihedral : 13.173 59.459 7520 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer Outliers : 2.02 % 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: -1.89 (0.11), residues: 4880 helix: -0.93 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.68 (0.16), residues: 1520 *********************** 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 1720 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 1636 time to evaluate : 4.973 Fit side-chains outliers start: 84 outliers final: 51 residues processed: 1661 average time/residue: 0.5185 time to fit residues: 1415.9359 Evaluate side-chains 1611 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 1560 time to evaluate : 4.762 Switching outliers to nearest non-outliers outliers start: 51 outliers final: 0 residues processed: 51 average time/residue: 0.3728 time to fit residues: 41.5098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 447 optimal weight: 0.7980 chunk 52 optimal weight: 4.9990 chunk 264 optimal weight: 0.0040 chunk 339 optimal weight: 10.0000 chunk 262 optimal weight: 8.9990 chunk 390 optimal weight: 20.0000 chunk 259 optimal weight: 20.0000 chunk 462 optimal weight: 7.9990 chunk 289 optimal weight: 10.0000 chunk 282 optimal weight: 50.0000 chunk 213 optimal weight: 4.9990 overall best weight: 3.7598 ------------------------------------------------------------------------------- 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: 0.7888 moved from start: 0.6976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.056 41600 Z= 0.225 Angle : 0.584 9.792 55410 Z= 0.289 Chirality : 0.037 0.215 7190 Planarity : 0.002 0.016 6070 Dihedral : 12.967 59.916 7520 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 10.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.23 % Favored : 94.77 % Rotamer Outliers : 1.51 % 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: -1.74 (0.11), residues: 4880 helix: -0.79 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.67 (0.16), residues: 1520 *********************** 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 1681 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 1618 time to evaluate : 4.580 Fit side-chains outliers start: 63 outliers final: 45 residues processed: 1628 average time/residue: 0.5111 time to fit residues: 1366.6924 Evaluate side-chains 1624 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 1579 time to evaluate : 4.501 Switching outliers to nearest non-outliers outliers start: 45 outliers final: 0 residues processed: 45 average time/residue: 0.3875 time to fit residues: 38.0655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 286 optimal weight: 8.9990 chunk 184 optimal weight: 10.0000 chunk 276 optimal weight: 50.0000 chunk 139 optimal weight: 4.9990 chunk 90 optimal weight: 50.0000 chunk 89 optimal weight: 10.0000 chunk 294 optimal weight: 0.1980 chunk 315 optimal weight: 0.9980 chunk 228 optimal weight: 0.0170 chunk 43 optimal weight: 2.9990 chunk 363 optimal weight: 6.9990 overall best weight: 1.8422 ------------------------------------------------------------------------------- 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: 0.7824 moved from start: 0.7220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.050 41600 Z= 0.170 Angle : 0.572 11.497 55410 Z= 0.280 Chirality : 0.036 0.195 7190 Planarity : 0.002 0.014 6070 Dihedral : 12.137 59.954 7520 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 10.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer Outliers : 1.06 % 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: -1.39 (0.11), residues: 4880 helix: -0.49 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.66 (0.16), residues: 1520 *********************** 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 1714 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 1670 time to evaluate : 4.669 Fit side-chains outliers start: 44 outliers final: 28 residues processed: 1676 average time/residue: 0.5209 time to fit residues: 1442.5251 Evaluate side-chains 1603 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 1575 time to evaluate : 4.422 Switching outliers to nearest non-outliers outliers start: 28 outliers final: 0 residues processed: 28 average time/residue: 0.3718 time to fit residues: 25.4558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 420 optimal weight: 30.0000 chunk 443 optimal weight: 3.9990 chunk 404 optimal weight: 7.9990 chunk 431 optimal weight: 6.9990 chunk 259 optimal weight: 20.0000 chunk 187 optimal weight: 50.0000 chunk 338 optimal weight: 0.6980 chunk 132 optimal weight: 30.0000 chunk 389 optimal weight: 10.0000 chunk 407 optimal weight: 5.9990 chunk 429 optimal weight: 0.8980 overall best weight: 3.7186 ------------------------------------------------------------------------------- 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: 0.7874 moved from start: 0.7215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.083 41600 Z= 0.232 Angle : 0.615 11.237 55410 Z= 0.300 Chirality : 0.037 0.221 7190 Planarity : 0.003 0.014 6070 Dihedral : 12.200 59.971 7520 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer Outliers : 0.84 % 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: -1.35 (0.11), residues: 4880 helix: -0.47 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.63 (0.16), residues: 1520 *********************** 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 1621 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 1586 time to evaluate : 4.618 Fit side-chains outliers start: 35 outliers final: 22 residues processed: 1588 average time/residue: 0.5148 time to fit residues: 1344.4050 Evaluate side-chains 1579 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 1557 time to evaluate : 4.786 Switching outliers to nearest non-outliers outliers start: 22 outliers final: 0 residues processed: 22 average time/residue: 0.3552 time to fit residues: 20.8421 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 6.9990 chunk 278 optimal weight: 6.9990 chunk 216 optimal weight: 10.0000 chunk 316 optimal weight: 5.9990 chunk 478 optimal weight: 1.9990 chunk 440 optimal weight: 5.9990 chunk 380 optimal weight: 6.9990 chunk 39 optimal weight: 6.9990 chunk 294 optimal weight: 30.0000 chunk 233 optimal weight: 0.2980 overall best weight: 4.2588 ------------------------------------------------------------------------------- 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: 0.7891 moved from start: 0.7267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.072 41600 Z= 0.250 Angle : 0.636 11.425 55410 Z= 0.309 Chirality : 0.038 0.221 7190 Planarity : 0.003 0.018 6070 Dihedral : 12.359 59.967 7520 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 11.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer Outliers : 0.77 % 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: -1.39 (0.11), residues: 4880 helix: -0.51 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.62 (0.17), residues: 1520 ********************** 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 1606 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 1574 time to evaluate : 4.865 Fit side-chains outliers start: 32 outliers final: 25 residues processed: 1581 average time/residue: 0.5168 time to fit residues: 1339.3528 Evaluate side-chains 1580 residues out of total 4160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 1555 time to evaluate : 4.671 Switching outliers to nearest non-outliers outliers start: 25 outliers final: 0 residues processed: 25 average time/residue: 0.3948 time to fit residues: 24.0853 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 480 random chunks: chunk 302 optimal weight: 6.9990 chunk 405 optimal weight: 0.9990 chunk 116 optimal weight: 8.9990 chunk 351 optimal weight: 4.9990 chunk 56 optimal weight: 3.9990 chunk 105 optimal weight: 7.9990 chunk 381 optimal weight: 0.0000 chunk 159 optimal weight: 0.6980 chunk 391 optimal weight: 20.0000 chunk 48 optimal weight: 20.0000 chunk 70 optimal weight: 1.9990 overall best weight: 1.5390 ------------------------------------------------------------------------------- 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 = 0.3691 r_free = 0.3691 target = 0.126366 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.102392 restraints weight = 57869.395| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.106649 restraints weight = 29278.996| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.109507 restraints weight = 17916.832| |-----------------------------------------------------------------------------| r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 moved from start: 0.7526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.057 41600 Z= 0.174 Angle : 0.614 13.275 55410 Z= 0.296 Chirality : 0.037 0.198 7190 Planarity : 0.002 0.019 6070 Dihedral : 11.556 59.686 7520 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer Outliers : 0.34 % 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: -1.02 (0.12), residues: 4880 helix: -0.17 (0.08), residues: 3360 sheet: None (None), residues: 0 loop : -1.62 (0.16), residues: 1520 =============================================================================== Job complete usr+sys time: 17962.93 seconds wall clock time: 316 minutes 39.63 seconds (18999.63 seconds total)