Starting phenix.real_space_refine on Fri Feb 16 01:17:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hc1_34648/02_2024/8hc1_34648.pdb" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 636 5.16 5 C 75732 2.51 5 N 20604 2.21 5 O 23076 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 7": "OE1" <-> "OE2" Residue "C PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 7": "OE1" <-> "OE2" Residue "F PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 7": "OE1" <-> "OE2" Residue "I PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 362": "OD1" <-> "OD2" Residue "J PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 7": "OE1" <-> "OE2" Residue "M PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 362": "OD1" <-> "OD2" Residue "O PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 7": "OE1" <-> "OE2" Residue "T PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 7": "OE1" <-> "OE2" Residue "W PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 7": "OE1" <-> "OE2" Residue "c GLU 7": "OE1" <-> "OE2" Residue "d PHE 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 7": "OE1" <-> "OE2" Residue "h PHE 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 7": "OE1" <-> "OE2" Residue "m PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 7": "OE1" <-> "OE2" Residue "p ASP 362": "OD1" <-> "OD2" Residue "p PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 7": "OE1" <-> "OE2" Residue "t ASP 362": "OD1" <-> "OD2" Residue "u PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 120048 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "B" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "C" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "D" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "E" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "F" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "G" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "H" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "I" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "J" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "K" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "L" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "M" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "N" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "O" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "P" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "Q" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "R" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "S" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "T" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "U" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "V" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "W" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "X" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "Y" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "Z" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "a" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "b" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "c" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "d" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "e" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "f" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "g" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "h" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "i" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "j" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "k" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "l" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "m" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "n" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "o" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "p" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "q" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "r" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "s" Number of atoms: 1872 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} Conformer: "B" Number of residues, atoms: 238, 1865 Classifications: {'peptide': 238} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 230} bond proxies already assigned to first conformer: 1884 Chain: "t" Number of atoms: 4345 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} Conformer: "B" Number of residues, atoms: 569, 4335 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 19, 'TRANS': 546} bond proxies already assigned to first conformer: 4407 Chain: "u" Number of atoms: 2041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2041 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 246} Chain: "v" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1746 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Residues with excluded nonbonded symmetry interactions: 12 residue: pdb=" N AHIS B 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS B 34 " occ=0.50 residue: pdb=" N AHIS F 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS F 34 " occ=0.50 residue: pdb=" N AHIS J 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS J 34 " occ=0.50 residue: pdb=" N AHIS N 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS N 34 " occ=0.50 residue: pdb=" N AHIS R 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS R 34 " occ=0.50 residue: pdb=" N AHIS V 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS V 34 " occ=0.50 residue: pdb=" N AHIS Z 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS Z 34 " occ=0.50 residue: pdb=" N AHIS d 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS d 34 " occ=0.50 residue: pdb=" N AHIS h 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS h 34 " occ=0.50 residue: pdb=" N AHIS l 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS l 34 " occ=0.50 residue: pdb=" N AHIS p 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS p 34 " occ=0.50 residue: pdb=" N AHIS t 34 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS t 34 " occ=0.50 Time building chain proxies: 68.11, per 1000 atoms: 0.57 Number of scatterers: 120048 At special positions: 0 Unit cell: (295.098, 264.684, 248.244, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 636 16.00 O 23076 8.00 N 20604 7.00 C 75732 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: 34.09 Conformation dependent library (CDL) restraints added in 24.8 seconds 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28656 Finding SS restraints... Secondary structure from input PDB file: 591 helices and 168 sheets defined 40.6% alpha, 21.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.97 Creating SS restraints... Processing helix chain 'A' and resid 4 through 27 Processing helix chain 'A' and resid 31 through 50 Processing helix chain 'A' and resid 53 through 61 Processing helix chain 'A' and resid 62 through 64 No H-bonds generated for 'chain 'A' and resid 62 through 64' Processing helix chain 'A' and resid 66 through 70 removed outlier: 3.815A pdb=" N VAL A 70 " --> pdb=" O PRO A 67 " (cutoff:3.500A) Processing helix chain 'A' and resid 73 through 78 Processing helix chain 'A' and resid 146 through 150 removed outlier: 3.502A pdb=" N VAL A 150 " --> pdb=" O PHE A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 162 removed outlier: 3.596A pdb=" N THR A 161 " --> pdb=" O ASP A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 222 removed outlier: 3.601A pdb=" N LYS A 212 " --> pdb=" O ASN A 208 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE A 213 " --> pdb=" O GLU A 209 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 14 Processing helix chain 'B' and resid 109 through 113 removed outlier: 3.619A pdb=" N SER B 113 " --> pdb=" O ASN B 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 143 through 152 removed outlier: 3.591A pdb=" N THR B 147 " --> pdb=" O GLN B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 170 Processing helix chain 'B' and resid 175 through 186 Processing helix chain 'B' and resid 187 through 189 No H-bonds generated for 'chain 'B' and resid 187 through 189' Processing helix chain 'B' and resid 203 through 214 Processing helix chain 'B' and resid 223 through 225 No H-bonds generated for 'chain 'B' and resid 223 through 225' Processing helix chain 'B' and resid 227 through 242 Processing helix chain 'B' and resid 257 through 266 Processing helix chain 'B' and resid 284 through 292 Processing helix chain 'B' and resid 313 through 323 Processing helix chain 'B' and resid 328 through 335 Processing helix chain 'B' and resid 340 through 354 removed outlier: 3.855A pdb=" N ASP B 348 " --> pdb=" O ILE B 344 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N THR B 349 " --> pdb=" O ALA B 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 368 through 370 No H-bonds generated for 'chain 'B' and resid 368 through 370' Processing helix chain 'B' and resid 371 through 388 Processing helix chain 'B' and resid 398 through 408 Processing helix chain 'B' and resid 410 through 417 removed outlier: 3.995A pdb=" N ALA B 414 " --> pdb=" O THR B 410 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 442 Processing helix chain 'B' and resid 479 through 482 Processing helix chain 'B' and resid 484 through 490 removed outlier: 3.731A pdb=" N ASP B 488 " --> pdb=" O LYS B 484 " (cutoff:3.500A) Processing helix chain 'B' and resid 495 through 502 Processing helix chain 'B' and resid 502 through 508 Processing helix chain 'B' and resid 523 through 527 Processing helix chain 'C' and resid 146 through 150 Processing helix chain 'C' and resid 208 through 219 Processing helix chain 'C' and resid 242 through 259 removed outlier: 4.171A pdb=" N LEU C 246 " --> pdb=" O GLY C 242 " (cutoff:3.500A) Processing helix chain 'D' and resid 31 through 43 Processing helix chain 'D' and resid 53 through 60 Processing helix chain 'D' and resid 65 through 85 removed outlier: 4.103A pdb=" N PHE D 81 " --> pdb=" O LEU D 77 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LEU D 82 " --> pdb=" O SER D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 98 Processing helix chain 'D' and resid 100 through 115 Processing helix chain 'D' and resid 117 through 138 Processing helix chain 'D' and resid 144 through 154 Processing helix chain 'D' and resid 158 through 171 Processing helix chain 'D' and resid 173 through 197 Processing helix chain 'D' and resid 200 through 210 Processing helix chain 'D' and resid 211 through 223 Processing helix chain 'D' and resid 224 through 225 No H-bonds generated for 'chain 'D' and resid 224 through 225' Processing helix chain 'D' and resid 226 through 230 Processing helix chain 'D' and resid 235 through 247 removed outlier: 4.097A pdb=" N GLU D 245 " --> pdb=" O ALA D 241 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N SER D 246 " --> pdb=" O MET D 242 " (cutoff:3.500A) Processing helix chain 'E' and resid 4 through 27 Processing helix chain 'E' and resid 31 through 50 Processing helix chain 'E' and resid 53 through 61 Processing helix chain 'E' and resid 62 through 64 No H-bonds generated for 'chain 'E' and resid 62 through 64' Processing helix chain 'E' and resid 66 through 70 removed outlier: 3.837A pdb=" N VAL E 70 " --> pdb=" O PRO E 67 " (cutoff:3.500A) Processing helix chain 'E' and resid 73 through 78 Processing helix chain 'E' and resid 146 through 150 removed outlier: 3.527A pdb=" N VAL E 150 " --> pdb=" O PHE E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 157 through 162 removed outlier: 3.627A pdb=" N THR E 161 " --> pdb=" O ASP E 157 " (cutoff:3.500A) Processing helix chain 'E' and resid 207 through 221 removed outlier: 3.605A pdb=" N LYS E 212 " --> pdb=" O ASN E 208 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE E 213 " --> pdb=" O GLU E 209 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 14 Processing helix chain 'F' and resid 109 through 113 removed outlier: 3.624A pdb=" N SER F 113 " --> pdb=" O ASN F 110 " (cutoff:3.500A) Processing helix chain 'F' and resid 143 through 152 removed outlier: 3.564A pdb=" N THR F 147 " --> pdb=" O GLN F 143 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 170 Processing helix chain 'F' and resid 175 through 186 Processing helix chain 'F' and resid 187 through 189 No H-bonds generated for 'chain 'F' and resid 187 through 189' Processing helix chain 'F' and resid 203 through 214 Processing helix chain 'F' and resid 223 through 225 No H-bonds generated for 'chain 'F' and resid 223 through 225' Processing helix chain 'F' and resid 227 through 242 Processing helix chain 'F' and resid 257 through 266 Processing helix chain 'F' and resid 284 through 292 Processing helix chain 'F' and resid 313 through 323 Processing helix chain 'F' and resid 328 through 335 Processing helix chain 'F' and resid 340 through 353 removed outlier: 3.846A pdb=" N ASP F 348 " --> pdb=" O ILE F 344 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR F 349 " --> pdb=" O ALA F 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 368 through 370 No H-bonds generated for 'chain 'F' and resid 368 through 370' Processing helix chain 'F' and resid 371 through 388 Processing helix chain 'F' and resid 398 through 408 Processing helix chain 'F' and resid 410 through 417 removed outlier: 3.999A pdb=" N ALA F 414 " --> pdb=" O THR F 410 " (cutoff:3.500A) Processing helix chain 'F' and resid 438 through 442 Processing helix chain 'F' and resid 479 through 482 Processing helix chain 'F' and resid 484 through 490 removed outlier: 3.688A pdb=" N ASP F 488 " --> pdb=" O LYS F 484 " (cutoff:3.500A) Processing helix chain 'F' and resid 495 through 502 Processing helix chain 'F' and resid 502 through 508 Processing helix chain 'F' and resid 523 through 527 Processing helix chain 'G' and resid 146 through 150 Processing helix chain 'G' and resid 208 through 219 Processing helix chain 'G' and resid 242 through 259 removed outlier: 4.177A pdb=" N LEU G 246 " --> pdb=" O GLY G 242 " (cutoff:3.500A) Processing helix chain 'H' and resid 31 through 43 Processing helix chain 'H' and resid 53 through 60 Processing helix chain 'H' and resid 65 through 85 removed outlier: 4.109A pdb=" N PHE H 81 " --> pdb=" O LEU H 77 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU H 82 " --> pdb=" O SER H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 98 Processing helix chain 'H' and resid 100 through 115 Processing helix chain 'H' and resid 117 through 138 Processing helix chain 'H' and resid 144 through 154 Processing helix chain 'H' and resid 158 through 171 Processing helix chain 'H' and resid 173 through 197 Processing helix chain 'H' and resid 200 through 210 Processing helix chain 'H' and resid 211 through 223 Processing helix chain 'H' and resid 226 through 230 Processing helix chain 'H' and resid 235 through 247 removed outlier: 4.077A pdb=" N GLU H 245 " --> pdb=" O ALA H 241 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N SER H 246 " --> pdb=" O MET H 242 " (cutoff:3.500A) Processing helix chain 'I' and resid 4 through 27 Processing helix chain 'I' and resid 31 through 50 Processing helix chain 'I' and resid 53 through 61 Processing helix chain 'I' and resid 62 through 64 No H-bonds generated for 'chain 'I' and resid 62 through 64' Processing helix chain 'I' and resid 66 through 70 removed outlier: 3.824A pdb=" N VAL I 70 " --> pdb=" O PRO I 67 " (cutoff:3.500A) Processing helix chain 'I' and resid 73 through 78 Processing helix chain 'I' and resid 146 through 150 Processing helix chain 'I' and resid 157 through 162 removed outlier: 3.618A pdb=" N THR I 161 " --> pdb=" O ASP I 157 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 222 removed outlier: 3.603A pdb=" N LYS I 212 " --> pdb=" O ASN I 208 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE I 213 " --> pdb=" O GLU I 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 14 Processing helix chain 'J' and resid 109 through 113 removed outlier: 3.626A pdb=" N SER J 113 " --> pdb=" O ASN J 110 " (cutoff:3.500A) Processing helix chain 'J' and resid 143 through 152 removed outlier: 3.591A pdb=" N THR J 147 " --> pdb=" O GLN J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 170 Processing helix chain 'J' and resid 175 through 186 Processing helix chain 'J' and resid 187 through 189 No H-bonds generated for 'chain 'J' and resid 187 through 189' Processing helix chain 'J' and resid 203 through 214 Processing helix chain 'J' and resid 223 through 225 No H-bonds generated for 'chain 'J' and resid 223 through 225' Processing helix chain 'J' and resid 227 through 242 Processing helix chain 'J' and resid 257 through 266 Processing helix chain 'J' and resid 284 through 292 Processing helix chain 'J' and resid 313 through 323 Processing helix chain 'J' and resid 328 through 335 Processing helix chain 'J' and resid 340 through 354 removed outlier: 3.856A pdb=" N ASP J 348 " --> pdb=" O ILE J 344 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR J 349 " --> pdb=" O ALA J 345 " (cutoff:3.500A) Processing helix chain 'J' and resid 368 through 370 No H-bonds generated for 'chain 'J' and resid 368 through 370' Processing helix chain 'J' and resid 371 through 388 Processing helix chain 'J' and resid 398 through 410 removed outlier: 3.952A pdb=" N TYR J 409 " --> pdb=" O TYR J 405 " (cutoff:3.500A) Processing helix chain 'J' and resid 410 through 417 removed outlier: 3.996A pdb=" N ALA J 414 " --> pdb=" O THR J 410 " (cutoff:3.500A) Processing helix chain 'J' and resid 438 through 442 Processing helix chain 'J' and resid 479 through 482 Processing helix chain 'J' and resid 484 through 490 removed outlier: 3.679A pdb=" N ASP J 488 " --> pdb=" O LYS J 484 " (cutoff:3.500A) Processing helix chain 'J' and resid 495 through 502 Processing helix chain 'J' and resid 502 through 508 Processing helix chain 'J' and resid 523 through 527 Processing helix chain 'K' and resid 146 through 150 Processing helix chain 'K' and resid 208 through 219 Processing helix chain 'K' and resid 242 through 259 removed outlier: 4.170A pdb=" N LEU K 246 " --> pdb=" O GLY K 242 " (cutoff:3.500A) Processing helix chain 'L' and resid 31 through 43 Processing helix chain 'L' and resid 53 through 60 Processing helix chain 'L' and resid 65 through 85 removed outlier: 4.112A pdb=" N PHE L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N LEU L 82 " --> pdb=" O SER L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 85 through 98 Processing helix chain 'L' and resid 100 through 115 Processing helix chain 'L' and resid 117 through 138 Processing helix chain 'L' and resid 144 through 154 Processing helix chain 'L' and resid 158 through 171 Processing helix chain 'L' and resid 173 through 197 Processing helix chain 'L' and resid 200 through 210 Processing helix chain 'L' and resid 211 through 223 Processing helix chain 'L' and resid 226 through 230 Processing helix chain 'L' and resid 235 through 247 removed outlier: 4.098A pdb=" N GLU L 245 " --> pdb=" O ALA L 241 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N SER L 246 " --> pdb=" O MET L 242 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 27 Processing helix chain 'M' and resid 31 through 50 Processing helix chain 'M' and resid 53 through 61 Processing helix chain 'M' and resid 62 through 64 No H-bonds generated for 'chain 'M' and resid 62 through 64' Processing helix chain 'M' and resid 66 through 70 removed outlier: 3.849A pdb=" N VAL M 70 " --> pdb=" O PRO M 67 " (cutoff:3.500A) Processing helix chain 'M' and resid 73 through 78 Processing helix chain 'M' and resid 146 through 150 Processing helix chain 'M' and resid 157 through 162 removed outlier: 3.623A pdb=" N THR M 161 " --> pdb=" O ASP M 157 " (cutoff:3.500A) Processing helix chain 'M' and resid 207 through 222 removed outlier: 3.639A pdb=" N LYS M 212 " --> pdb=" O ASN M 208 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE M 213 " --> pdb=" O GLU M 209 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 14 Processing helix chain 'N' and resid 109 through 113 removed outlier: 3.585A pdb=" N SER N 113 " --> pdb=" O ASN N 110 " (cutoff:3.500A) Processing helix chain 'N' and resid 143 through 152 removed outlier: 3.558A pdb=" N THR N 147 " --> pdb=" O GLN N 143 " (cutoff:3.500A) Processing helix chain 'N' and resid 164 through 170 Processing helix chain 'N' and resid 175 through 186 Processing helix chain 'N' and resid 187 through 189 No H-bonds generated for 'chain 'N' and resid 187 through 189' Processing helix chain 'N' and resid 203 through 214 Processing helix chain 'N' and resid 223 through 225 No H-bonds generated for 'chain 'N' and resid 223 through 225' Processing helix chain 'N' and resid 227 through 242 Processing helix chain 'N' and resid 257 through 266 Processing helix chain 'N' and resid 284 through 292 Processing helix chain 'N' and resid 313 through 323 Processing helix chain 'N' and resid 328 through 335 Processing helix chain 'N' and resid 340 through 354 removed outlier: 3.863A pdb=" N ASP N 348 " --> pdb=" O ILE N 344 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR N 349 " --> pdb=" O ALA N 345 " (cutoff:3.500A) Processing helix chain 'N' and resid 368 through 370 No H-bonds generated for 'chain 'N' and resid 368 through 370' Processing helix chain 'N' and resid 371 through 388 Processing helix chain 'N' and resid 398 through 410 removed outlier: 3.931A pdb=" N TYR N 409 " --> pdb=" O TYR N 405 " (cutoff:3.500A) Processing helix chain 'N' and resid 410 through 417 removed outlier: 3.980A pdb=" N ALA N 414 " --> pdb=" O THR N 410 " (cutoff:3.500A) Processing helix chain 'N' and resid 438 through 442 Processing helix chain 'N' and resid 479 through 482 Processing helix chain 'N' and resid 484 through 490 removed outlier: 3.701A pdb=" N ASP N 488 " --> pdb=" O LYS N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 495 through 502 Processing helix chain 'N' and resid 502 through 508 Processing helix chain 'N' and resid 523 through 527 Processing helix chain 'O' and resid 146 through 150 Processing helix chain 'O' and resid 208 through 219 Processing helix chain 'O' and resid 242 through 259 removed outlier: 4.163A pdb=" N LEU O 246 " --> pdb=" O GLY O 242 " (cutoff:3.500A) Processing helix chain 'P' and resid 31 through 43 Processing helix chain 'P' and resid 53 through 60 Processing helix chain 'P' and resid 65 through 85 removed outlier: 4.109A pdb=" N PHE P 81 " --> pdb=" O LEU P 77 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N LEU P 82 " --> pdb=" O SER P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 98 Processing helix chain 'P' and resid 100 through 115 Processing helix chain 'P' and resid 117 through 138 Processing helix chain 'P' and resid 144 through 154 Processing helix chain 'P' and resid 158 through 171 Processing helix chain 'P' and resid 173 through 197 Processing helix chain 'P' and resid 200 through 210 Processing helix chain 'P' and resid 211 through 223 Processing helix chain 'P' and resid 226 through 230 Processing helix chain 'P' and resid 235 through 247 removed outlier: 4.092A pdb=" N GLU P 245 " --> pdb=" O ALA P 241 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N SER P 246 " --> pdb=" O MET P 242 " (cutoff:3.500A) Processing helix chain 'Q' and resid 4 through 27 Processing helix chain 'Q' and resid 31 through 50 Processing helix chain 'Q' and resid 53 through 61 Processing helix chain 'Q' and resid 62 through 64 No H-bonds generated for 'chain 'Q' and resid 62 through 64' Processing helix chain 'Q' and resid 66 through 70 removed outlier: 3.804A pdb=" N VAL Q 70 " --> pdb=" O PRO Q 67 " (cutoff:3.500A) Processing helix chain 'Q' and resid 73 through 78 Processing helix chain 'Q' and resid 146 through 150 Processing helix chain 'Q' and resid 157 through 162 removed outlier: 3.622A pdb=" N THR Q 161 " --> pdb=" O ASP Q 157 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 222 removed outlier: 3.592A pdb=" N LYS Q 212 " --> pdb=" O ASN Q 208 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE Q 213 " --> pdb=" O GLU Q 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 5 through 14 Processing helix chain 'R' and resid 109 through 113 removed outlier: 3.650A pdb=" N SER R 113 " --> pdb=" O ASN R 110 " (cutoff:3.500A) Processing helix chain 'R' and resid 143 through 152 removed outlier: 3.603A pdb=" N THR R 147 " --> pdb=" O GLN R 143 " (cutoff:3.500A) Processing helix chain 'R' and resid 164 through 170 Processing helix chain 'R' and resid 175 through 186 Processing helix chain 'R' and resid 187 through 189 No H-bonds generated for 'chain 'R' and resid 187 through 189' Processing helix chain 'R' and resid 203 through 214 Processing helix chain 'R' and resid 223 through 225 No H-bonds generated for 'chain 'R' and resid 223 through 225' Processing helix chain 'R' and resid 227 through 242 Processing helix chain 'R' and resid 257 through 266 Processing helix chain 'R' and resid 284 through 292 Processing helix chain 'R' and resid 313 through 323 Processing helix chain 'R' and resid 328 through 335 Processing helix chain 'R' and resid 340 through 354 removed outlier: 3.877A pdb=" N ASP R 348 " --> pdb=" O ILE R 344 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N THR R 349 " --> pdb=" O ALA R 345 " (cutoff:3.500A) Processing helix chain 'R' and resid 368 through 370 No H-bonds generated for 'chain 'R' and resid 368 through 370' Processing helix chain 'R' and resid 371 through 388 Processing helix chain 'R' and resid 398 through 408 Processing helix chain 'R' and resid 410 through 417 removed outlier: 3.967A pdb=" N ALA R 414 " --> pdb=" O THR R 410 " (cutoff:3.500A) Processing helix chain 'R' and resid 438 through 442 Processing helix chain 'R' and resid 479 through 482 Processing helix chain 'R' and resid 484 through 490 removed outlier: 3.681A pdb=" N ASP R 488 " --> pdb=" O LYS R 484 " (cutoff:3.500A) Processing helix chain 'R' and resid 495 through 502 Processing helix chain 'R' and resid 502 through 508 Processing helix chain 'R' and resid 523 through 527 Processing helix chain 'S' and resid 146 through 150 Processing helix chain 'S' and resid 208 through 219 Processing helix chain 'S' and resid 242 through 259 removed outlier: 4.164A pdb=" N LEU S 246 " --> pdb=" O GLY S 242 " (cutoff:3.500A) Processing helix chain 'T' and resid 31 through 43 Processing helix chain 'T' and resid 53 through 60 Processing helix chain 'T' and resid 65 through 85 removed outlier: 4.124A pdb=" N PHE T 81 " --> pdb=" O LEU T 77 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N LEU T 82 " --> pdb=" O SER T 78 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 98 Processing helix chain 'T' and resid 100 through 115 Processing helix chain 'T' and resid 117 through 138 Processing helix chain 'T' and resid 144 through 154 Processing helix chain 'T' and resid 158 through 171 Processing helix chain 'T' and resid 173 through 197 Processing helix chain 'T' and resid 200 through 210 Processing helix chain 'T' and resid 211 through 223 Processing helix chain 'T' and resid 226 through 230 Processing helix chain 'T' and resid 235 through 247 removed outlier: 4.103A pdb=" N GLU T 245 " --> pdb=" O ALA T 241 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N SER T 246 " --> pdb=" O MET T 242 " (cutoff:3.500A) Processing helix chain 'U' and resid 4 through 27 Processing helix chain 'U' and resid 31 through 50 Processing helix chain 'U' and resid 53 through 61 Processing helix chain 'U' and resid 62 through 64 No H-bonds generated for 'chain 'U' and resid 62 through 64' Processing helix chain 'U' and resid 66 through 70 removed outlier: 3.827A pdb=" N VAL U 70 " --> pdb=" O PRO U 67 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 78 Processing helix chain 'U' and resid 146 through 150 Processing helix chain 'U' and resid 157 through 162 removed outlier: 3.614A pdb=" N THR U 161 " --> pdb=" O ASP U 157 " (cutoff:3.500A) Processing helix chain 'U' and resid 207 through 222 removed outlier: 3.616A pdb=" N LYS U 212 " --> pdb=" O ASN U 208 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ILE U 213 " --> pdb=" O GLU U 209 " (cutoff:3.500A) Processing helix chain 'V' and resid 5 through 14 Processing helix chain 'V' and resid 109 through 113 removed outlier: 3.583A pdb=" N SER V 113 " --> pdb=" O ASN V 110 " (cutoff:3.500A) Processing helix chain 'V' and resid 143 through 152 removed outlier: 3.607A pdb=" N THR V 147 " --> pdb=" O GLN V 143 " (cutoff:3.500A) Processing helix chain 'V' and resid 164 through 170 Processing helix chain 'V' and resid 175 through 186 Processing helix chain 'V' and resid 187 through 189 No H-bonds generated for 'chain 'V' and resid 187 through 189' Processing helix chain 'V' and resid 203 through 214 Processing helix chain 'V' and resid 223 through 225 No H-bonds generated for 'chain 'V' and resid 223 through 225' Processing helix chain 'V' and resid 227 through 242 Processing helix chain 'V' and resid 257 through 266 Processing helix chain 'V' and resid 284 through 292 Processing helix chain 'V' and resid 313 through 323 Processing helix chain 'V' and resid 328 through 335 Processing helix chain 'V' and resid 340 through 353 removed outlier: 3.876A pdb=" N ASP V 348 " --> pdb=" O ILE V 344 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR V 349 " --> pdb=" O ALA V 345 " (cutoff:3.500A) Processing helix chain 'V' and resid 368 through 370 No H-bonds generated for 'chain 'V' and resid 368 through 370' Processing helix chain 'V' and resid 371 through 388 Processing helix chain 'V' and resid 398 through 408 Processing helix chain 'V' and resid 410 through 417 removed outlier: 3.974A pdb=" N ALA V 414 " --> pdb=" O THR V 410 " (cutoff:3.500A) Processing helix chain 'V' and resid 438 through 442 Processing helix chain 'V' and resid 479 through 482 Processing helix chain 'V' and resid 484 through 490 removed outlier: 3.719A pdb=" N ASP V 488 " --> pdb=" O LYS V 484 " (cutoff:3.500A) Processing helix chain 'V' and resid 495 through 502 Processing helix chain 'V' and resid 502 through 508 Processing helix chain 'V' and resid 523 through 527 Processing helix chain 'W' and resid 146 through 150 Processing helix chain 'W' and resid 208 through 219 Processing helix chain 'W' and resid 242 through 259 removed outlier: 4.165A pdb=" N LEU W 246 " --> pdb=" O GLY W 242 " (cutoff:3.500A) Processing helix chain 'X' and resid 31 through 43 Processing helix chain 'X' and resid 53 through 60 Processing helix chain 'X' and resid 65 through 85 removed outlier: 4.115A pdb=" N PHE X 81 " --> pdb=" O LEU X 77 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N LEU X 82 " --> pdb=" O SER X 78 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 98 Processing helix chain 'X' and resid 100 through 115 Processing helix chain 'X' and resid 117 through 138 Processing helix chain 'X' and resid 144 through 154 Processing helix chain 'X' and resid 158 through 171 Processing helix chain 'X' and resid 173 through 197 Processing helix chain 'X' and resid 200 through 210 Processing helix chain 'X' and resid 211 through 223 Processing helix chain 'X' and resid 224 through 225 No H-bonds generated for 'chain 'X' and resid 224 through 225' Processing helix chain 'X' and resid 226 through 230 Processing helix chain 'X' and resid 235 through 247 removed outlier: 4.092A pdb=" N GLU X 245 " --> pdb=" O ALA X 241 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N SER X 246 " --> pdb=" O MET X 242 " (cutoff:3.500A) Processing helix chain 'Y' and resid 4 through 27 Processing helix chain 'Y' and resid 31 through 50 Processing helix chain 'Y' and resid 53 through 61 Processing helix chain 'Y' and resid 62 through 64 No H-bonds generated for 'chain 'Y' and resid 62 through 64' Processing helix chain 'Y' and resid 66 through 70 removed outlier: 3.820A pdb=" N VAL Y 70 " --> pdb=" O PRO Y 67 " (cutoff:3.500A) Processing helix chain 'Y' and resid 73 through 78 Processing helix chain 'Y' and resid 146 through 150 Processing helix chain 'Y' and resid 157 through 162 removed outlier: 3.578A pdb=" N THR Y 161 " --> pdb=" O ASP Y 157 " (cutoff:3.500A) Processing helix chain 'Y' and resid 207 through 222 removed outlier: 3.613A pdb=" N LYS Y 212 " --> pdb=" O ASN Y 208 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE Y 213 " --> pdb=" O GLU Y 209 " (cutoff:3.500A) Processing helix chain 'Z' and resid 5 through 14 Processing helix chain 'Z' and resid 109 through 113 removed outlier: 3.647A pdb=" N SER Z 113 " --> pdb=" O ASN Z 110 " (cutoff:3.500A) Processing helix chain 'Z' and resid 143 through 152 removed outlier: 3.583A pdb=" N THR Z 147 " --> pdb=" O GLN Z 143 " (cutoff:3.500A) Processing helix chain 'Z' and resid 164 through 170 Processing helix chain 'Z' and resid 175 through 186 Processing helix chain 'Z' and resid 187 through 189 No H-bonds generated for 'chain 'Z' and resid 187 through 189' Processing helix chain 'Z' and resid 203 through 214 Processing helix chain 'Z' and resid 223 through 225 No H-bonds generated for 'chain 'Z' and resid 223 through 225' Processing helix chain 'Z' and resid 227 through 242 Processing helix chain 'Z' and resid 257 through 266 Processing helix chain 'Z' and resid 284 through 292 Processing helix chain 'Z' and resid 313 through 323 Processing helix chain 'Z' and resid 328 through 335 Processing helix chain 'Z' and resid 340 through 353 removed outlier: 3.858A pdb=" N ASP Z 348 " --> pdb=" O ILE Z 344 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR Z 349 " --> pdb=" O ALA Z 345 " (cutoff:3.500A) Processing helix chain 'Z' and resid 368 through 370 No H-bonds generated for 'chain 'Z' and resid 368 through 370' Processing helix chain 'Z' and resid 371 through 388 Processing helix chain 'Z' and resid 398 through 410 removed outlier: 3.955A pdb=" N TYR Z 409 " --> pdb=" O TYR Z 405 " (cutoff:3.500A) Processing helix chain 'Z' and resid 410 through 417 removed outlier: 3.976A pdb=" N ALA Z 414 " --> pdb=" O THR Z 410 " (cutoff:3.500A) Processing helix chain 'Z' and resid 438 through 442 Processing helix chain 'Z' and resid 479 through 482 Processing helix chain 'Z' and resid 484 through 490 removed outlier: 3.729A pdb=" N ASP Z 488 " --> pdb=" O LYS Z 484 " (cutoff:3.500A) Processing helix chain 'Z' and resid 495 through 502 Processing helix chain 'Z' and resid 502 through 508 Processing helix chain 'Z' and resid 523 through 527 Processing helix chain 'a' and resid 146 through 150 Processing helix chain 'a' and resid 208 through 219 Processing helix chain 'a' and resid 242 through 259 removed outlier: 4.174A pdb=" N LEU a 246 " --> pdb=" O GLY a 242 " (cutoff:3.500A) Processing helix chain 'b' and resid 31 through 43 Processing helix chain 'b' and resid 53 through 60 Processing helix chain 'b' and resid 65 through 85 removed outlier: 4.110A pdb=" N PHE b 81 " --> pdb=" O LEU b 77 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N LEU b 82 " --> pdb=" O SER b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 98 Processing helix chain 'b' and resid 100 through 115 Processing helix chain 'b' and resid 117 through 138 Processing helix chain 'b' and resid 144 through 154 Processing helix chain 'b' and resid 158 through 171 Processing helix chain 'b' and resid 173 through 197 Processing helix chain 'b' and resid 200 through 210 Processing helix chain 'b' and resid 211 through 223 Processing helix chain 'b' and resid 224 through 225 No H-bonds generated for 'chain 'b' and resid 224 through 225' Processing helix chain 'b' and resid 226 through 230 Processing helix chain 'b' and resid 235 through 247 removed outlier: 4.107A pdb=" N GLU b 245 " --> pdb=" O ALA b 241 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER b 246 " --> pdb=" O MET b 242 " (cutoff:3.500A) Processing helix chain 'c' and resid 4 through 27 Processing helix chain 'c' and resid 31 through 50 Processing helix chain 'c' and resid 53 through 61 Processing helix chain 'c' and resid 62 through 64 No H-bonds generated for 'chain 'c' and resid 62 through 64' Processing helix chain 'c' and resid 66 through 70 removed outlier: 3.816A pdb=" N VAL c 70 " --> pdb=" O PRO c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 73 through 78 Processing helix chain 'c' and resid 146 through 150 removed outlier: 3.507A pdb=" N VAL c 150 " --> pdb=" O PHE c 147 " (cutoff:3.500A) Processing helix chain 'c' and resid 157 through 162 removed outlier: 3.596A pdb=" N THR c 161 " --> pdb=" O ASP c 157 " (cutoff:3.500A) Processing helix chain 'c' and resid 207 through 221 removed outlier: 3.606A pdb=" N LYS c 212 " --> pdb=" O ASN c 208 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE c 213 " --> pdb=" O GLU c 209 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 14 Processing helix chain 'd' and resid 109 through 113 removed outlier: 3.578A pdb=" N SER d 113 " --> pdb=" O ASN d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 143 through 152 removed outlier: 3.579A pdb=" N THR d 147 " --> pdb=" O GLN d 143 " (cutoff:3.500A) Processing helix chain 'd' and resid 164 through 170 Processing helix chain 'd' and resid 175 through 186 Processing helix chain 'd' and resid 187 through 189 No H-bonds generated for 'chain 'd' and resid 187 through 189' Processing helix chain 'd' and resid 203 through 214 Processing helix chain 'd' and resid 223 through 225 No H-bonds generated for 'chain 'd' and resid 223 through 225' Processing helix chain 'd' and resid 227 through 242 Processing helix chain 'd' and resid 257 through 266 Processing helix chain 'd' and resid 284 through 292 Processing helix chain 'd' and resid 313 through 323 Processing helix chain 'd' and resid 328 through 335 Processing helix chain 'd' and resid 340 through 353 removed outlier: 3.859A pdb=" N ASP d 348 " --> pdb=" O ILE d 344 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR d 349 " --> pdb=" O ALA d 345 " (cutoff:3.500A) Processing helix chain 'd' and resid 368 through 370 No H-bonds generated for 'chain 'd' and resid 368 through 370' Processing helix chain 'd' and resid 371 through 388 Processing helix chain 'd' and resid 398 through 408 Processing helix chain 'd' and resid 410 through 417 removed outlier: 3.962A pdb=" N ALA d 414 " --> pdb=" O THR d 410 " (cutoff:3.500A) Processing helix chain 'd' and resid 438 through 442 Processing helix chain 'd' and resid 479 through 482 Processing helix chain 'd' and resid 484 through 490 removed outlier: 3.686A pdb=" N ASP d 488 " --> pdb=" O LYS d 484 " (cutoff:3.500A) Processing helix chain 'd' and resid 495 through 502 Processing helix chain 'd' and resid 502 through 508 Processing helix chain 'd' and resid 523 through 527 Processing helix chain 'e' and resid 146 through 150 Processing helix chain 'e' and resid 208 through 219 Processing helix chain 'e' and resid 242 through 259 removed outlier: 4.155A pdb=" N LEU e 246 " --> pdb=" O GLY e 242 " (cutoff:3.500A) Processing helix chain 'f' and resid 31 through 43 Processing helix chain 'f' and resid 53 through 60 Processing helix chain 'f' and resid 65 through 85 removed outlier: 4.113A pdb=" N PHE f 81 " --> pdb=" O LEU f 77 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU f 82 " --> pdb=" O SER f 78 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 98 Processing helix chain 'f' and resid 100 through 115 Processing helix chain 'f' and resid 117 through 138 Processing helix chain 'f' and resid 144 through 154 Processing helix chain 'f' and resid 158 through 171 Processing helix chain 'f' and resid 173 through 197 Processing helix chain 'f' and resid 200 through 210 Processing helix chain 'f' and resid 211 through 223 Processing helix chain 'f' and resid 226 through 230 Processing helix chain 'f' and resid 235 through 247 removed outlier: 4.090A pdb=" N GLU f 245 " --> pdb=" O ALA f 241 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N SER f 246 " --> pdb=" O MET f 242 " (cutoff:3.500A) Processing helix chain 'g' and resid 4 through 27 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 53 through 61 Processing helix chain 'g' and resid 62 through 64 No H-bonds generated for 'chain 'g' and resid 62 through 64' Processing helix chain 'g' and resid 66 through 70 removed outlier: 3.820A pdb=" N VAL g 70 " --> pdb=" O PRO g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 73 through 78 Processing helix chain 'g' and resid 146 through 150 Processing helix chain 'g' and resid 157 through 162 removed outlier: 3.608A pdb=" N THR g 161 " --> pdb=" O ASP g 157 " (cutoff:3.500A) Processing helix chain 'g' and resid 207 through 222 removed outlier: 3.590A pdb=" N LYS g 212 " --> pdb=" O ASN g 208 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ILE g 213 " --> pdb=" O GLU g 209 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 14 Processing helix chain 'h' and resid 109 through 113 removed outlier: 3.590A pdb=" N SER h 113 " --> pdb=" O ASN h 110 " (cutoff:3.500A) Processing helix chain 'h' and resid 143 through 152 removed outlier: 3.585A pdb=" N THR h 147 " --> pdb=" O GLN h 143 " (cutoff:3.500A) Processing helix chain 'h' and resid 164 through 170 Processing helix chain 'h' and resid 175 through 186 Processing helix chain 'h' and resid 187 through 189 No H-bonds generated for 'chain 'h' and resid 187 through 189' Processing helix chain 'h' and resid 203 through 214 Processing helix chain 'h' and resid 223 through 225 No H-bonds generated for 'chain 'h' and resid 223 through 225' Processing helix chain 'h' and resid 227 through 242 Processing helix chain 'h' and resid 257 through 266 Processing helix chain 'h' and resid 284 through 292 Processing helix chain 'h' and resid 313 through 323 Processing helix chain 'h' and resid 328 through 335 Processing helix chain 'h' and resid 340 through 354 removed outlier: 3.855A pdb=" N ASP h 348 " --> pdb=" O ILE h 344 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR h 349 " --> pdb=" O ALA h 345 " (cutoff:3.500A) Processing helix chain 'h' and resid 368 through 370 No H-bonds generated for 'chain 'h' and resid 368 through 370' Processing helix chain 'h' and resid 371 through 388 Processing helix chain 'h' and resid 398 through 410 removed outlier: 3.879A pdb=" N TYR h 409 " --> pdb=" O TYR h 405 " (cutoff:3.500A) Processing helix chain 'h' and resid 410 through 417 removed outlier: 3.987A pdb=" N ALA h 414 " --> pdb=" O THR h 410 " (cutoff:3.500A) Processing helix chain 'h' and resid 438 through 442 Processing helix chain 'h' and resid 479 through 482 Processing helix chain 'h' and resid 484 through 490 removed outlier: 3.681A pdb=" N ASP h 488 " --> pdb=" O LYS h 484 " (cutoff:3.500A) Processing helix chain 'h' and resid 495 through 502 Processing helix chain 'h' and resid 502 through 508 Processing helix chain 'h' and resid 523 through 527 Processing helix chain 'i' and resid 146 through 150 Processing helix chain 'i' and resid 208 through 219 Processing helix chain 'i' and resid 242 through 259 removed outlier: 4.179A pdb=" N LEU i 246 " --> pdb=" O GLY i 242 " (cutoff:3.500A) Processing helix chain 'j' and resid 31 through 43 Processing helix chain 'j' and resid 53 through 60 Processing helix chain 'j' and resid 65 through 85 removed outlier: 4.118A pdb=" N PHE j 81 " --> pdb=" O LEU j 77 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU j 82 " --> pdb=" O SER j 78 " (cutoff:3.500A) Processing helix chain 'j' and resid 85 through 98 Processing helix chain 'j' and resid 100 through 115 Processing helix chain 'j' and resid 117 through 138 Processing helix chain 'j' and resid 144 through 154 Processing helix chain 'j' and resid 158 through 171 Processing helix chain 'j' and resid 173 through 197 Processing helix chain 'j' and resid 200 through 210 Processing helix chain 'j' and resid 211 through 223 Processing helix chain 'j' and resid 226 through 230 Processing helix chain 'j' and resid 235 through 247 removed outlier: 4.095A pdb=" N GLU j 245 " --> pdb=" O ALA j 241 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N SER j 246 " --> pdb=" O MET j 242 " (cutoff:3.500A) Processing helix chain 'k' and resid 4 through 27 Processing helix chain 'k' and resid 31 through 50 Processing helix chain 'k' and resid 53 through 61 Processing helix chain 'k' and resid 62 through 64 No H-bonds generated for 'chain 'k' and resid 62 through 64' Processing helix chain 'k' and resid 66 through 70 removed outlier: 3.847A pdb=" N VAL k 70 " --> pdb=" O PRO k 67 " (cutoff:3.500A) Processing helix chain 'k' and resid 73 through 78 Processing helix chain 'k' and resid 146 through 150 Processing helix chain 'k' and resid 157 through 162 removed outlier: 3.622A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing helix chain 'k' and resid 207 through 222 removed outlier: 3.591A pdb=" N LYS k 212 " --> pdb=" O ASN k 208 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE k 213 " --> pdb=" O GLU k 209 " (cutoff:3.500A) Processing helix chain 'l' and resid 5 through 14 Processing helix chain 'l' and resid 109 through 113 removed outlier: 3.538A pdb=" N SER l 113 " --> pdb=" O ASN l 110 " (cutoff:3.500A) Processing helix chain 'l' and resid 143 through 152 removed outlier: 3.605A pdb=" N THR l 147 " --> pdb=" O GLN l 143 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 170 Processing helix chain 'l' and resid 175 through 186 Processing helix chain 'l' and resid 187 through 189 No H-bonds generated for 'chain 'l' and resid 187 through 189' Processing helix chain 'l' and resid 203 through 214 Processing helix chain 'l' and resid 223 through 225 No H-bonds generated for 'chain 'l' and resid 223 through 225' Processing helix chain 'l' and resid 227 through 242 Processing helix chain 'l' and resid 257 through 266 Processing helix chain 'l' and resid 284 through 292 Processing helix chain 'l' and resid 313 through 323 Processing helix chain 'l' and resid 328 through 335 Processing helix chain 'l' and resid 340 through 353 removed outlier: 3.872A pdb=" N ASP l 348 " --> pdb=" O ILE l 344 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR l 349 " --> pdb=" O ALA l 345 " (cutoff:3.500A) Processing helix chain 'l' and resid 368 through 370 No H-bonds generated for 'chain 'l' and resid 368 through 370' Processing helix chain 'l' and resid 371 through 388 Processing helix chain 'l' and resid 398 through 410 removed outlier: 3.940A pdb=" N TYR l 409 " --> pdb=" O TYR l 405 " (cutoff:3.500A) Processing helix chain 'l' and resid 410 through 417 removed outlier: 3.959A pdb=" N ALA l 414 " --> pdb=" O THR l 410 " (cutoff:3.500A) Processing helix chain 'l' and resid 438 through 442 Processing helix chain 'l' and resid 479 through 482 Processing helix chain 'l' and resid 484 through 490 removed outlier: 3.687A pdb=" N ASP l 488 " --> pdb=" O LYS l 484 " (cutoff:3.500A) Processing helix chain 'l' and resid 495 through 502 Processing helix chain 'l' and resid 502 through 508 Processing helix chain 'l' and resid 523 through 527 Processing helix chain 'm' and resid 146 through 150 Processing helix chain 'm' and resid 208 through 219 Processing helix chain 'm' and resid 242 through 259 removed outlier: 4.149A pdb=" N LEU m 246 " --> pdb=" O GLY m 242 " (cutoff:3.500A) Processing helix chain 'n' and resid 31 through 43 Processing helix chain 'n' and resid 53 through 60 Processing helix chain 'n' and resid 65 through 85 removed outlier: 4.083A pdb=" N PHE n 81 " --> pdb=" O LEU n 77 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU n 82 " --> pdb=" O SER n 78 " (cutoff:3.500A) Processing helix chain 'n' and resid 85 through 98 Processing helix chain 'n' and resid 100 through 115 Processing helix chain 'n' and resid 117 through 138 Processing helix chain 'n' and resid 144 through 154 Processing helix chain 'n' and resid 158 through 171 Processing helix chain 'n' and resid 173 through 197 Processing helix chain 'n' and resid 200 through 210 Processing helix chain 'n' and resid 211 through 223 Processing helix chain 'n' and resid 226 through 230 Processing helix chain 'n' and resid 235 through 247 removed outlier: 4.098A pdb=" N GLU n 245 " --> pdb=" O ALA n 241 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N SER n 246 " --> pdb=" O MET n 242 " (cutoff:3.500A) Processing helix chain 'o' and resid 4 through 27 Processing helix chain 'o' and resid 31 through 50 Processing helix chain 'o' and resid 53 through 61 Processing helix chain 'o' and resid 62 through 64 No H-bonds generated for 'chain 'o' and resid 62 through 64' Processing helix chain 'o' and resid 66 through 70 removed outlier: 3.831A pdb=" N VAL o 70 " --> pdb=" O PRO o 67 " (cutoff:3.500A) Processing helix chain 'o' and resid 73 through 78 Processing helix chain 'o' and resid 146 through 150 Processing helix chain 'o' and resid 157 through 162 removed outlier: 3.619A pdb=" N THR o 161 " --> pdb=" O ASP o 157 " (cutoff:3.500A) Processing helix chain 'o' and resid 207 through 222 removed outlier: 3.600A pdb=" N LYS o 212 " --> pdb=" O ASN o 208 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE o 213 " --> pdb=" O GLU o 209 " (cutoff:3.500A) Processing helix chain 'p' and resid 5 through 14 Processing helix chain 'p' and resid 109 through 113 removed outlier: 3.617A pdb=" N SER p 113 " --> pdb=" O ASN p 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 143 through 152 removed outlier: 3.559A pdb=" N THR p 147 " --> pdb=" O GLN p 143 " (cutoff:3.500A) Processing helix chain 'p' and resid 164 through 170 Processing helix chain 'p' and resid 175 through 186 Processing helix chain 'p' and resid 187 through 189 No H-bonds generated for 'chain 'p' and resid 187 through 189' Processing helix chain 'p' and resid 203 through 214 Processing helix chain 'p' and resid 223 through 225 No H-bonds generated for 'chain 'p' and resid 223 through 225' Processing helix chain 'p' and resid 227 through 242 Processing helix chain 'p' and resid 257 through 266 Processing helix chain 'p' and resid 284 through 292 Processing helix chain 'p' and resid 313 through 323 Processing helix chain 'p' and resid 328 through 335 Processing helix chain 'p' and resid 340 through 353 removed outlier: 3.863A pdb=" N ASP p 348 " --> pdb=" O ILE p 344 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR p 349 " --> pdb=" O ALA p 345 " (cutoff:3.500A) Processing helix chain 'p' and resid 368 through 370 No H-bonds generated for 'chain 'p' and resid 368 through 370' Processing helix chain 'p' and resid 371 through 388 Processing helix chain 'p' and resid 398 through 408 Processing helix chain 'p' and resid 410 through 417 removed outlier: 3.994A pdb=" N ALA p 414 " --> pdb=" O THR p 410 " (cutoff:3.500A) Processing helix chain 'p' and resid 438 through 442 Processing helix chain 'p' and resid 479 through 482 Processing helix chain 'p' and resid 484 through 490 removed outlier: 3.724A pdb=" N ASP p 488 " --> pdb=" O LYS p 484 " (cutoff:3.500A) Processing helix chain 'p' and resid 495 through 502 Processing helix chain 'p' and resid 502 through 508 Processing helix chain 'p' and resid 523 through 527 Processing helix chain 'q' and resid 146 through 150 Processing helix chain 'q' and resid 208 through 219 Processing helix chain 'q' and resid 242 through 259 removed outlier: 4.175A pdb=" N LEU q 246 " --> pdb=" O GLY q 242 " (cutoff:3.500A) Processing helix chain 'r' and resid 31 through 43 Processing helix chain 'r' and resid 53 through 60 Processing helix chain 'r' and resid 65 through 85 removed outlier: 4.106A pdb=" N PHE r 81 " --> pdb=" O LEU r 77 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LEU r 82 " --> pdb=" O SER r 78 " (cutoff:3.500A) Processing helix chain 'r' and resid 85 through 98 Processing helix chain 'r' and resid 100 through 115 Processing helix chain 'r' and resid 117 through 138 Processing helix chain 'r' and resid 144 through 154 Processing helix chain 'r' and resid 158 through 171 Processing helix chain 'r' and resid 173 through 197 Processing helix chain 'r' and resid 200 through 210 Processing helix chain 'r' and resid 211 through 223 Processing helix chain 'r' and resid 226 through 230 Processing helix chain 'r' and resid 235 through 247 removed outlier: 4.095A pdb=" N GLU r 245 " --> pdb=" O ALA r 241 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER r 246 " --> pdb=" O MET r 242 " (cutoff:3.500A) Processing helix chain 's' and resid 4 through 27 Processing helix chain 's' and resid 31 through 50 Processing helix chain 's' and resid 53 through 61 Processing helix chain 's' and resid 62 through 64 No H-bonds generated for 'chain 's' and resid 62 through 64' Processing helix chain 's' and resid 66 through 70 removed outlier: 3.844A pdb=" N VAL s 70 " --> pdb=" O PRO s 67 " (cutoff:3.500A) Processing helix chain 's' and resid 73 through 78 Processing helix chain 's' and resid 146 through 150 Processing helix chain 's' and resid 157 through 162 removed outlier: 3.610A pdb=" N THR s 161 " --> pdb=" O ASP s 157 " (cutoff:3.500A) Processing helix chain 's' and resid 207 through 222 removed outlier: 3.576A pdb=" N LYS s 212 " --> pdb=" O ASN s 208 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE s 213 " --> pdb=" O GLU s 209 " (cutoff:3.500A) Processing helix chain 't' and resid 5 through 14 Processing helix chain 't' and resid 109 through 113 removed outlier: 3.647A pdb=" N SER t 113 " --> pdb=" O ASN t 110 " (cutoff:3.500A) Processing helix chain 't' and resid 143 through 152 removed outlier: 3.611A pdb=" N THR t 147 " --> pdb=" O GLN t 143 " (cutoff:3.500A) Processing helix chain 't' and resid 164 through 170 Processing helix chain 't' and resid 175 through 186 Processing helix chain 't' and resid 187 through 189 No H-bonds generated for 'chain 't' and resid 187 through 189' Processing helix chain 't' and resid 203 through 214 Processing helix chain 't' and resid 223 through 225 No H-bonds generated for 'chain 't' and resid 223 through 225' Processing helix chain 't' and resid 227 through 242 Processing helix chain 't' and resid 257 through 266 Processing helix chain 't' and resid 284 through 292 Processing helix chain 't' and resid 313 through 323 Processing helix chain 't' and resid 328 through 335 Processing helix chain 't' and resid 340 through 354 removed outlier: 3.856A pdb=" N ASP t 348 " --> pdb=" O ILE t 344 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR t 349 " --> pdb=" O ALA t 345 " (cutoff:3.500A) Processing helix chain 't' and resid 368 through 370 No H-bonds generated for 'chain 't' and resid 368 through 370' Processing helix chain 't' and resid 371 through 388 Processing helix chain 't' and resid 398 through 410 removed outlier: 3.962A pdb=" N TYR t 409 " --> pdb=" O TYR t 405 " (cutoff:3.500A) Processing helix chain 't' and resid 410 through 417 removed outlier: 3.937A pdb=" N ALA t 414 " --> pdb=" O THR t 410 " (cutoff:3.500A) Processing helix chain 't' and resid 438 through 442 Processing helix chain 't' and resid 479 through 482 Processing helix chain 't' and resid 484 through 490 removed outlier: 3.707A pdb=" N ASP t 488 " --> pdb=" O LYS t 484 " (cutoff:3.500A) Processing helix chain 't' and resid 495 through 502 Processing helix chain 't' and resid 502 through 508 Processing helix chain 't' and resid 523 through 527 Processing helix chain 'u' and resid 146 through 150 Processing helix chain 'u' and resid 208 through 219 Processing helix chain 'u' and resid 242 through 259 removed outlier: 4.165A pdb=" N LEU u 246 " --> pdb=" O GLY u 242 " (cutoff:3.500A) Processing helix chain 'v' and resid 31 through 43 Processing helix chain 'v' and resid 53 through 60 Processing helix chain 'v' and resid 65 through 85 removed outlier: 4.107A pdb=" N PHE v 81 " --> pdb=" O LEU v 77 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N LEU v 82 " --> pdb=" O SER v 78 " (cutoff:3.500A) Processing helix chain 'v' and resid 85 through 98 Processing helix chain 'v' and resid 100 through 115 Processing helix chain 'v' and resid 117 through 138 Processing helix chain 'v' and resid 144 through 154 Processing helix chain 'v' and resid 158 through 171 Processing helix chain 'v' and resid 173 through 197 Processing helix chain 'v' and resid 200 through 210 Processing helix chain 'v' and resid 211 through 223 Processing helix chain 'v' and resid 226 through 230 Processing helix chain 'v' and resid 235 through 247 removed outlier: 4.110A pdb=" N GLU v 245 " --> pdb=" O ALA v 241 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N SER v 246 " --> pdb=" O MET v 242 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 80 through 87 Processing sheet with id=AA2, first strand: chain 'A' and resid 111 through 112 Processing sheet with id=AA3, first strand: chain 'A' and resid 118 through 120 Processing sheet with id=AA4, first strand: chain 'A' and resid 154 through 155 Processing sheet with id=AA5, first strand: chain 'A' and resid 139 through 142 Processing sheet with id=AA6, first strand: chain 'A' and resid 194 through 195 Processing sheet with id=AA7, first strand: chain 'B' and resid 2 through 4 Processing sheet with id=AA8, first strand: chain 'B' and resid 29 through 31 Processing sheet with id=AA9, first strand: chain 'B' and resid 92 through 97 removed outlier: 5.143A pdb=" N ILE B 93 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N LYS B 89 " --> pdb=" O ILE B 93 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLY B 80 " --> pdb=" O VAL B 76 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL B 76 " --> pdb=" O GLY B 80 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N TYR B 82 " --> pdb=" O LEU B 74 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU B 74 " --> pdb=" O TYR B 82 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ALA B 84 " --> pdb=" O ASN B 72 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASN B 72 " --> pdb=" O ALA B 84 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 92 through 97 removed outlier: 5.143A pdb=" N ILE B 93 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N LYS B 89 " --> pdb=" O ILE B 93 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLY B 80 " --> pdb=" O VAL B 76 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL B 76 " --> pdb=" O GLY B 80 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N TYR B 82 " --> pdb=" O LEU B 74 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU B 74 " --> pdb=" O TYR B 82 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ALA B 84 " --> pdb=" O ASN B 72 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASN B 72 " --> pdb=" O ALA B 84 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ALA B 130 " --> pdb=" O VAL B 76 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE B 449 " --> pdb=" O ALA B 456 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 132 through 138 removed outlier: 6.310A pdb=" N GLY B 132 " --> pdb=" O THR B 155 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N ILE B 157 " --> pdb=" O GLY B 132 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ASP B 134 " --> pdb=" O ILE B 157 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N GLY B 159 " --> pdb=" O ASP B 134 " (cutoff:3.500A) removed outlier: 8.649A pdb=" N HIS B 136 " --> pdb=" O GLY B 159 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY B 217 " --> pdb=" O PHE B 195 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N PHE B 218 " --> pdb=" O ALA B 246 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N HIS B 248 " --> pdb=" O PHE B 218 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ILE B 220 " --> pdb=" O HIS B 248 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL B 245 " --> pdb=" O HIS B 271 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N MET B 270 " --> pdb=" O LEU B 296 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N ALA B 298 " --> pdb=" O MET B 270 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N THR B 272 " --> pdb=" O ALA B 298 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N THR B 300 " --> pdb=" O THR B 272 " (cutoff:3.500A) removed outlier: 8.610A pdb=" N ILE B 358 " --> pdb=" O ILE B 295 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N SER B 360 " --> pdb=" O PRO B 297 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N SER B 299 " --> pdb=" O SER B 360 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 132 through 138 removed outlier: 6.310A pdb=" N GLY B 132 " --> pdb=" O THR B 155 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N ILE B 157 " --> pdb=" O GLY B 132 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ASP B 134 " --> pdb=" O ILE B 157 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N GLY B 159 " --> pdb=" O ASP B 134 " (cutoff:3.500A) removed outlier: 8.649A pdb=" N HIS B 136 " --> pdb=" O GLY B 159 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU B 193 " --> pdb=" O PHE B 493 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 536 through 539 Processing sheet with id=AB5, first strand: chain 'C' and resid 22 through 29 removed outlier: 6.791A pdb=" N LYS C 13 " --> pdb=" O GLU C 25 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASN C 27 " --> pdb=" O ARG C 11 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N ARG C 11 " --> pdb=" O ASN C 27 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N PHE C 29 " --> pdb=" O LYS C 9 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LYS C 9 " --> pdb=" O PHE C 29 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N SER C 8 " --> pdb=" O ASP C 64 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N GLN C 66 " --> pdb=" O SER C 8 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N LEU C 10 " --> pdb=" O GLN C 66 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ASN C 68 " --> pdb=" O LEU C 10 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LEU C 12 " --> pdb=" O ASN C 68 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N GLN C 63 " --> pdb=" O ASP C 96 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N HIS C 98 " --> pdb=" O GLN C 63 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N VAL C 65 " --> pdb=" O HIS C 98 " (cutoff:3.500A) removed outlier: 8.063A pdb=" N VAL C 100 " --> pdb=" O VAL C 65 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N LEU C 67 " --> pdb=" O VAL C 100 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU C 158 " --> pdb=" O ILE C 177 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ILE C 177 " --> pdb=" O LEU C 158 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N THR C 160 " --> pdb=" O ASN C 175 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ASN C 175 " --> pdb=" O THR C 160 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE C 162 " --> pdb=" O TYR C 173 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N TYR C 173 " --> pdb=" O ILE C 162 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ILE C 164 " --> pdb=" O ILE C 171 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 33 through 35 removed outlier: 6.963A pdb=" N LEU C 107 " --> pdb=" O LEU C 137 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N SER C 139 " --> pdb=" O LEU C 107 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N PHE C 109 " --> pdb=" O SER C 139 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N ILE C 141 " --> pdb=" O PHE C 109 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.411A pdb=" N GLU C 83 " --> pdb=" O ILE C 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'E' and resid 80 through 87 Processing sheet with id=AB9, first strand: chain 'E' and resid 111 through 112 Processing sheet with id=AC1, first strand: chain 'E' and resid 118 through 120 Processing sheet with id=AC2, first strand: chain 'E' and resid 154 through 155 Processing sheet with id=AC3, first strand: chain 'E' and resid 139 through 142 Processing sheet with id=AC4, first strand: chain 'E' and resid 194 through 195 Processing sheet with id=AC5, first strand: chain 'F' and resid 92 through 97 removed outlier: 5.135A pdb=" N ILE F 93 " --> pdb=" O LYS F 89 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LYS F 89 " --> pdb=" O ILE F 93 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N GLY F 80 " --> pdb=" O VAL F 76 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL F 76 " --> pdb=" O GLY F 80 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N TYR F 82 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU F 74 " --> pdb=" O TYR F 82 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ALA F 84 " --> pdb=" O ASN F 72 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN F 72 " --> pdb=" O ALA F 84 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 92 through 97 removed outlier: 5.135A pdb=" N ILE F 93 " --> pdb=" O LYS F 89 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LYS F 89 " --> pdb=" O ILE F 93 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N GLY F 80 " --> pdb=" O VAL F 76 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL F 76 " --> pdb=" O GLY F 80 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N TYR F 82 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU F 74 " --> pdb=" O TYR F 82 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ALA F 84 " --> pdb=" O ASN F 72 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN F 72 " --> pdb=" O ALA F 84 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ALA F 130 " --> pdb=" O VAL F 76 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N ILE F 449 " --> pdb=" O ALA F 456 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 132 through 138 removed outlier: 6.318A pdb=" N GLY F 132 " --> pdb=" O THR F 155 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N ILE F 157 " --> pdb=" O GLY F 132 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ASP F 134 " --> pdb=" O ILE F 157 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N GLY F 159 " --> pdb=" O ASP F 134 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N HIS F 136 " --> pdb=" O GLY F 159 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLY F 217 " --> pdb=" O PHE F 195 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N PHE F 218 " --> pdb=" O ALA F 246 " (cutoff:3.500A) removed outlier: 7.956A pdb=" N HIS F 248 " --> pdb=" O PHE F 218 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ILE F 220 " --> pdb=" O HIS F 248 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N VAL F 245 " --> pdb=" O HIS F 271 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N MET F 270 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N ALA F 298 " --> pdb=" O MET F 270 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N THR F 272 " --> pdb=" O ALA F 298 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N THR F 300 " --> pdb=" O THR F 272 " (cutoff:3.500A) removed outlier: 8.593A pdb=" N ILE F 358 " --> pdb=" O ILE F 295 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N SER F 360 " --> pdb=" O PRO F 297 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N SER F 299 " --> pdb=" O SER F 360 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 132 through 138 removed outlier: 6.318A pdb=" N GLY F 132 " --> pdb=" O THR F 155 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N ILE F 157 " --> pdb=" O GLY F 132 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ASP F 134 " --> pdb=" O ILE F 157 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N GLY F 159 " --> pdb=" O ASP F 134 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N HIS F 136 " --> pdb=" O GLY F 159 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N LEU F 193 " --> pdb=" O PHE F 493 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 536 through 539 Processing sheet with id=AD1, first strand: chain 'G' and resid 22 through 29 removed outlier: 6.786A pdb=" N LYS G 13 " --> pdb=" O GLU G 25 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASN G 27 " --> pdb=" O ARG G 11 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N ARG G 11 " --> pdb=" O ASN G 27 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N PHE G 29 " --> pdb=" O LYS G 9 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LYS G 9 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N SER G 8 " --> pdb=" O ASP G 64 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N GLN G 66 " --> pdb=" O SER G 8 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N LEU G 10 " --> pdb=" O GLN G 66 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ASN G 68 " --> pdb=" O LEU G 10 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N LEU G 12 " --> pdb=" O ASN G 68 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLN G 63 " --> pdb=" O ASP G 96 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N HIS G 98 " --> pdb=" O GLN G 63 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N VAL G 65 " --> pdb=" O HIS G 98 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N VAL G 100 " --> pdb=" O VAL G 65 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N LEU G 67 " --> pdb=" O VAL G 100 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU G 158 " --> pdb=" O ILE G 177 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ILE G 177 " --> pdb=" O LEU G 158 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N THR G 160 " --> pdb=" O ASN G 175 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN G 175 " --> pdb=" O THR G 160 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ILE G 162 " --> pdb=" O TYR G 173 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N TYR G 173 " --> pdb=" O ILE G 162 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N ILE G 164 " --> pdb=" O ILE G 171 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 33 through 35 removed outlier: 6.959A pdb=" N LEU G 107 " --> pdb=" O LEU G 137 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N SER G 139 " --> pdb=" O LEU G 107 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N PHE G 109 " --> pdb=" O SER G 139 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N ILE G 141 " --> pdb=" O PHE G 109 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'G' and resid 83 through 85 removed outlier: 6.403A pdb=" N GLU G 83 " --> pdb=" O ILE G 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'I' and resid 80 through 87 Processing sheet with id=AD5, first strand: chain 'I' and resid 154 through 155 Processing sheet with id=AD6, first strand: chain 'I' and resid 139 through 142 Processing sheet with id=AD7, first strand: chain 'I' and resid 194 through 195 Processing sheet with id=AD8, first strand: chain 'J' and resid 92 through 97 removed outlier: 5.119A pdb=" N ILE J 93 " --> pdb=" O LYS J 89 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N LYS J 89 " --> pdb=" O ILE J 93 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N GLY J 80 " --> pdb=" O VAL J 76 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N VAL J 76 " --> pdb=" O GLY J 80 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N TYR J 82 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU J 74 " --> pdb=" O TYR J 82 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ALA J 84 " --> pdb=" O ASN J 72 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN J 72 " --> pdb=" O ALA J 84 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 92 through 97 removed outlier: 5.119A pdb=" N ILE J 93 " --> pdb=" O LYS J 89 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N LYS J 89 " --> pdb=" O ILE J 93 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N GLY J 80 " --> pdb=" O VAL J 76 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N VAL J 76 " --> pdb=" O GLY J 80 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N TYR J 82 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU J 74 " --> pdb=" O TYR J 82 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ALA J 84 " --> pdb=" O ASN J 72 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN J 72 " --> pdb=" O ALA J 84 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ALA J 130 " --> pdb=" O VAL J 76 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE J 449 " --> pdb=" O ALA J 456 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'J' and resid 132 through 138 removed outlier: 6.319A pdb=" N GLY J 132 " --> pdb=" O THR J 155 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N ILE J 157 " --> pdb=" O GLY J 132 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP J 134 " --> pdb=" O ILE J 157 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLY J 159 " --> pdb=" O ASP J 134 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N HIS J 136 " --> pdb=" O GLY J 159 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY J 217 " --> pdb=" O PHE J 195 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N PHE J 218 " --> pdb=" O ALA J 246 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N HIS J 248 " --> pdb=" O PHE J 218 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ILE J 220 " --> pdb=" O HIS J 248 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N VAL J 245 " --> pdb=" O HIS J 271 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N MET J 270 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N ALA J 298 " --> pdb=" O MET J 270 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N THR J 272 " --> pdb=" O ALA J 298 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N THR J 300 " --> pdb=" O THR J 272 " (cutoff:3.500A) removed outlier: 8.583A pdb=" N ILE J 358 " --> pdb=" O ILE J 295 " (cutoff:3.500A) removed outlier: 7.784A pdb=" N SER J 360 " --> pdb=" O PRO J 297 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N SER J 299 " --> pdb=" O SER J 360 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 132 through 138 removed outlier: 6.319A pdb=" N GLY J 132 " --> pdb=" O THR J 155 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N ILE J 157 " --> pdb=" O GLY J 132 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ASP J 134 " --> pdb=" O ILE J 157 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLY J 159 " --> pdb=" O ASP J 134 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N HIS J 136 " --> pdb=" O GLY J 159 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N LEU J 193 " --> pdb=" O PHE J 493 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'J' and resid 536 through 539 Processing sheet with id=AE4, first strand: chain 'K' and resid 22 through 29 removed outlier: 6.781A pdb=" N LYS K 13 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASN K 27 " --> pdb=" O ARG K 11 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ARG K 11 " --> pdb=" O ASN K 27 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N PHE K 29 " --> pdb=" O LYS K 9 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N LYS K 9 " --> pdb=" O PHE K 29 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N SER K 8 " --> pdb=" O ASP K 64 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N GLN K 66 " --> pdb=" O SER K 8 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N LEU K 10 " --> pdb=" O GLN K 66 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N ASN K 68 " --> pdb=" O LEU K 10 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N LEU K 12 " --> pdb=" O ASN K 68 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLN K 63 " --> pdb=" O ASP K 96 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N HIS K 98 " --> pdb=" O GLN K 63 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N VAL K 65 " --> pdb=" O HIS K 98 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N VAL K 100 " --> pdb=" O VAL K 65 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU K 67 " --> pdb=" O VAL K 100 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU K 158 " --> pdb=" O ILE K 177 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ILE K 177 " --> pdb=" O LEU K 158 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N THR K 160 " --> pdb=" O ASN K 175 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN K 175 " --> pdb=" O THR K 160 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ILE K 162 " --> pdb=" O TYR K 173 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N TYR K 173 " --> pdb=" O ILE K 162 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ILE K 164 " --> pdb=" O ILE K 171 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'K' and resid 33 through 35 removed outlier: 6.941A pdb=" N LEU K 107 " --> pdb=" O LEU K 137 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N SER K 139 " --> pdb=" O LEU K 107 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE K 109 " --> pdb=" O SER K 139 " (cutoff:3.500A) removed outlier: 8.289A pdb=" N ILE K 141 " --> pdb=" O PHE K 109 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 83 through 85 removed outlier: 6.402A pdb=" N GLU K 83 " --> pdb=" O ILE K 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'M' and resid 80 through 87 Processing sheet with id=AE8, first strand: chain 'M' and resid 111 through 112 Processing sheet with id=AE9, first strand: chain 'M' and resid 118 through 120 Processing sheet with id=AF1, first strand: chain 'M' and resid 154 through 155 Processing sheet with id=AF2, first strand: chain 'M' and resid 139 through 142 Processing sheet with id=AF3, first strand: chain 'M' and resid 194 through 195 Processing sheet with id=AF4, first strand: chain 'N' and resid 2 through 4 Processing sheet with id=AF5, first strand: chain 'N' and resid 29 through 31 Processing sheet with id=AF6, first strand: chain 'N' and resid 92 through 97 removed outlier: 5.151A pdb=" N ILE N 93 " --> pdb=" O LYS N 89 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LYS N 89 " --> pdb=" O ILE N 93 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLY N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL N 76 " --> pdb=" O GLY N 80 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N TYR N 82 " --> pdb=" O LEU N 74 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU N 74 " --> pdb=" O TYR N 82 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ALA N 84 " --> pdb=" O ASN N 72 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN N 72 " --> pdb=" O ALA N 84 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 92 through 97 removed outlier: 5.151A pdb=" N ILE N 93 " --> pdb=" O LYS N 89 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LYS N 89 " --> pdb=" O ILE N 93 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLY N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL N 76 " --> pdb=" O GLY N 80 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N TYR N 82 " --> pdb=" O LEU N 74 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU N 74 " --> pdb=" O TYR N 82 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ALA N 84 " --> pdb=" O ASN N 72 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN N 72 " --> pdb=" O ALA N 84 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N ALA N 130 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ILE N 449 " --> pdb=" O ALA N 456 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'N' and resid 132 through 138 removed outlier: 6.349A pdb=" N GLY N 132 " --> pdb=" O THR N 155 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N ILE N 157 " --> pdb=" O GLY N 132 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ASP N 134 " --> pdb=" O ILE N 157 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N GLY N 159 " --> pdb=" O ASP N 134 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N HIS N 136 " --> pdb=" O GLY N 159 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLY N 217 " --> pdb=" O PHE N 195 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N PHE N 218 " --> pdb=" O ALA N 246 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N HIS N 248 " --> pdb=" O PHE N 218 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N ILE N 220 " --> pdb=" O HIS N 248 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N VAL N 245 " --> pdb=" O HIS N 271 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N MET N 270 " --> pdb=" O LEU N 296 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N ALA N 298 " --> pdb=" O MET N 270 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N THR N 272 " --> pdb=" O ALA N 298 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N THR N 300 " --> pdb=" O THR N 272 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N ILE N 358 " --> pdb=" O ILE N 295 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N SER N 360 " --> pdb=" O PRO N 297 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N SER N 299 " --> pdb=" O SER N 360 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'N' and resid 132 through 138 removed outlier: 6.349A pdb=" N GLY N 132 " --> pdb=" O THR N 155 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N ILE N 157 " --> pdb=" O GLY N 132 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ASP N 134 " --> pdb=" O ILE N 157 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N GLY N 159 " --> pdb=" O ASP N 134 " (cutoff:3.500A) removed outlier: 8.676A pdb=" N HIS N 136 " --> pdb=" O GLY N 159 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N LEU N 193 " --> pdb=" O PHE N 493 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'N' and resid 536 through 539 Processing sheet with id=AG2, first strand: chain 'O' and resid 22 through 29 removed outlier: 4.940A pdb=" N ILE O 24 " --> pdb=" O LYS O 15 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N LYS O 15 " --> pdb=" O ILE O 24 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N SER O 8 " --> pdb=" O ASP O 64 " (cutoff:3.500A) removed outlier: 8.097A pdb=" N GLN O 66 " --> pdb=" O SER O 8 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU O 10 " --> pdb=" O GLN O 66 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ASN O 68 " --> pdb=" O LEU O 10 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N LEU O 12 " --> pdb=" O ASN O 68 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLN O 63 " --> pdb=" O ASP O 96 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N HIS O 98 " --> pdb=" O GLN O 63 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N VAL O 65 " --> pdb=" O HIS O 98 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N VAL O 100 " --> pdb=" O VAL O 65 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LEU O 67 " --> pdb=" O VAL O 100 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LEU O 158 " --> pdb=" O ILE O 177 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILE O 177 " --> pdb=" O LEU O 158 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR O 160 " --> pdb=" O ASN O 175 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASN O 175 " --> pdb=" O THR O 160 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE O 162 " --> pdb=" O TYR O 173 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N TYR O 173 " --> pdb=" O ILE O 162 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ILE O 164 " --> pdb=" O ILE O 171 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'O' and resid 33 through 35 removed outlier: 6.964A pdb=" N LEU O 107 " --> pdb=" O LEU O 137 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N SER O 139 " --> pdb=" O LEU O 107 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE O 109 " --> pdb=" O SER O 139 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N ILE O 141 " --> pdb=" O PHE O 109 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'O' and resid 83 through 85 removed outlier: 6.379A pdb=" N GLU O 83 " --> pdb=" O ILE O 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'Q' and resid 80 through 87 Processing sheet with id=AG6, first strand: chain 'Q' and resid 111 through 112 Processing sheet with id=AG7, first strand: chain 'Q' and resid 118 through 120 Processing sheet with id=AG8, first strand: chain 'Q' and resid 154 through 155 Processing sheet with id=AG9, first strand: chain 'Q' and resid 139 through 142 Processing sheet with id=AH1, first strand: chain 'Q' and resid 194 through 195 Processing sheet with id=AH2, first strand: chain 'R' and resid 92 through 97 removed outlier: 5.141A pdb=" N ILE R 93 " --> pdb=" O LYS R 89 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N LYS R 89 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N GLY R 80 " --> pdb=" O VAL R 76 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N VAL R 76 " --> pdb=" O GLY R 80 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR R 82 " --> pdb=" O LEU R 74 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU R 74 " --> pdb=" O TYR R 82 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N ALA R 84 " --> pdb=" O ASN R 72 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN R 72 " --> pdb=" O ALA R 84 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'R' and resid 92 through 97 removed outlier: 5.141A pdb=" N ILE R 93 " --> pdb=" O LYS R 89 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N LYS R 89 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N GLY R 80 " --> pdb=" O VAL R 76 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N VAL R 76 " --> pdb=" O GLY R 80 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR R 82 " --> pdb=" O LEU R 74 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU R 74 " --> pdb=" O TYR R 82 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N ALA R 84 " --> pdb=" O ASN R 72 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN R 72 " --> pdb=" O ALA R 84 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA R 130 " --> pdb=" O VAL R 76 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ILE R 449 " --> pdb=" O ALA R 456 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'R' and resid 132 through 138 removed outlier: 6.351A pdb=" N GLY R 132 " --> pdb=" O THR R 155 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ILE R 157 " --> pdb=" O GLY R 132 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ASP R 134 " --> pdb=" O ILE R 157 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N GLY R 159 " --> pdb=" O ASP R 134 " (cutoff:3.500A) removed outlier: 8.647A pdb=" N HIS R 136 " --> pdb=" O GLY R 159 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLY R 217 " --> pdb=" O PHE R 195 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N PHE R 218 " --> pdb=" O ALA R 246 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N HIS R 248 " --> pdb=" O PHE R 218 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE R 220 " --> pdb=" O HIS R 248 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N VAL R 245 " --> pdb=" O HIS R 271 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N MET R 270 " --> pdb=" O LEU R 296 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N ALA R 298 " --> pdb=" O MET R 270 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N THR R 272 " --> pdb=" O ALA R 298 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N THR R 300 " --> pdb=" O THR R 272 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N ILE R 358 " --> pdb=" O ILE R 295 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N SER R 360 " --> pdb=" O PRO R 297 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N SER R 299 " --> pdb=" O SER R 360 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'R' and resid 132 through 138 removed outlier: 6.351A pdb=" N GLY R 132 " --> pdb=" O THR R 155 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ILE R 157 " --> pdb=" O GLY R 132 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ASP R 134 " --> pdb=" O ILE R 157 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N GLY R 159 " --> pdb=" O ASP R 134 " (cutoff:3.500A) removed outlier: 8.647A pdb=" N HIS R 136 " --> pdb=" O GLY R 159 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N LEU R 193 " --> pdb=" O PHE R 493 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'R' and resid 536 through 539 Processing sheet with id=AH7, first strand: chain 'S' and resid 22 through 29 removed outlier: 6.792A pdb=" N LYS S 13 " --> pdb=" O GLU S 25 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ASN S 27 " --> pdb=" O ARG S 11 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ARG S 11 " --> pdb=" O ASN S 27 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N PHE S 29 " --> pdb=" O LYS S 9 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N LYS S 9 " --> pdb=" O PHE S 29 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N SER S 8 " --> pdb=" O ASP S 64 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N GLN S 66 " --> pdb=" O SER S 8 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU S 10 " --> pdb=" O GLN S 66 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N ASN S 68 " --> pdb=" O LEU S 10 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N LEU S 12 " --> pdb=" O ASN S 68 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N GLN S 63 " --> pdb=" O ASP S 96 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N HIS S 98 " --> pdb=" O GLN S 63 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL S 65 " --> pdb=" O HIS S 98 " (cutoff:3.500A) removed outlier: 8.064A pdb=" N VAL S 100 " --> pdb=" O VAL S 65 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU S 67 " --> pdb=" O VAL S 100 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU S 158 " --> pdb=" O ILE S 177 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE S 177 " --> pdb=" O LEU S 158 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR S 160 " --> pdb=" O ASN S 175 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ASN S 175 " --> pdb=" O THR S 160 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ILE S 162 " --> pdb=" O TYR S 173 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N TYR S 173 " --> pdb=" O ILE S 162 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ILE S 164 " --> pdb=" O ILE S 171 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'S' and resid 33 through 35 removed outlier: 6.942A pdb=" N LEU S 107 " --> pdb=" O LEU S 137 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N SER S 139 " --> pdb=" O LEU S 107 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N PHE S 109 " --> pdb=" O SER S 139 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N ILE S 141 " --> pdb=" O PHE S 109 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'S' and resid 83 through 85 removed outlier: 6.415A pdb=" N GLU S 83 " --> pdb=" O ILE S 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'U' and resid 80 through 87 Processing sheet with id=AI2, first strand: chain 'U' and resid 154 through 155 Processing sheet with id=AI3, first strand: chain 'U' and resid 139 through 142 Processing sheet with id=AI4, first strand: chain 'U' and resid 194 through 195 Processing sheet with id=AI5, first strand: chain 'V' and resid 92 through 97 removed outlier: 5.171A pdb=" N ILE V 93 " --> pdb=" O LYS V 89 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N LYS V 89 " --> pdb=" O ILE V 93 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N GLY V 80 " --> pdb=" O VAL V 76 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL V 76 " --> pdb=" O GLY V 80 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N TYR V 82 " --> pdb=" O LEU V 74 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N LEU V 74 " --> pdb=" O TYR V 82 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA V 84 " --> pdb=" O ASN V 72 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN V 72 " --> pdb=" O ALA V 84 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'V' and resid 92 through 97 removed outlier: 5.171A pdb=" N ILE V 93 " --> pdb=" O LYS V 89 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N LYS V 89 " --> pdb=" O ILE V 93 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N GLY V 80 " --> pdb=" O VAL V 76 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL V 76 " --> pdb=" O GLY V 80 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N TYR V 82 " --> pdb=" O LEU V 74 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N LEU V 74 " --> pdb=" O TYR V 82 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA V 84 " --> pdb=" O ASN V 72 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN V 72 " --> pdb=" O ALA V 84 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ALA V 130 " --> pdb=" O VAL V 76 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE V 449 " --> pdb=" O ALA V 456 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'V' and resid 132 through 138 removed outlier: 6.371A pdb=" N GLY V 132 " --> pdb=" O THR V 155 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ILE V 157 " --> pdb=" O GLY V 132 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ASP V 134 " --> pdb=" O ILE V 157 " (cutoff:3.500A) removed outlier: 8.128A pdb=" N GLY V 159 " --> pdb=" O ASP V 134 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N HIS V 136 " --> pdb=" O GLY V 159 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLY V 217 " --> pdb=" O PHE V 195 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N PHE V 218 " --> pdb=" O ALA V 246 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N HIS V 248 " --> pdb=" O PHE V 218 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N ILE V 220 " --> pdb=" O HIS V 248 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL V 245 " --> pdb=" O HIS V 271 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N MET V 270 " --> pdb=" O LEU V 296 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N ALA V 298 " --> pdb=" O MET V 270 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N THR V 272 " --> pdb=" O ALA V 298 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N THR V 300 " --> pdb=" O THR V 272 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'V' and resid 132 through 138 removed outlier: 6.371A pdb=" N GLY V 132 " --> pdb=" O THR V 155 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ILE V 157 " --> pdb=" O GLY V 132 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ASP V 134 " --> pdb=" O ILE V 157 " (cutoff:3.500A) removed outlier: 8.128A pdb=" N GLY V 159 " --> pdb=" O ASP V 134 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N HIS V 136 " --> pdb=" O GLY V 159 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU V 193 " --> pdb=" O PHE V 493 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'V' and resid 536 through 539 Processing sheet with id=AJ1, first strand: chain 'W' and resid 22 through 29 removed outlier: 6.781A pdb=" N LYS W 13 " --> pdb=" O GLU W 25 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ASN W 27 " --> pdb=" O ARG W 11 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ARG W 11 " --> pdb=" O ASN W 27 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE W 29 " --> pdb=" O LYS W 9 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LYS W 9 " --> pdb=" O PHE W 29 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N SER W 8 " --> pdb=" O ASP W 64 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N GLN W 66 " --> pdb=" O SER W 8 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N LEU W 10 " --> pdb=" O GLN W 66 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN W 68 " --> pdb=" O LEU W 10 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N LEU W 12 " --> pdb=" O ASN W 68 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLN W 63 " --> pdb=" O ASP W 96 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N HIS W 98 " --> pdb=" O GLN W 63 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N VAL W 65 " --> pdb=" O HIS W 98 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL W 100 " --> pdb=" O VAL W 65 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N LEU W 67 " --> pdb=" O VAL W 100 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N LEU W 158 " --> pdb=" O ILE W 177 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE W 177 " --> pdb=" O LEU W 158 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N THR W 160 " --> pdb=" O ASN W 175 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN W 175 " --> pdb=" O THR W 160 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ILE W 162 " --> pdb=" O TYR W 173 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N TYR W 173 " --> pdb=" O ILE W 162 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ILE W 164 " --> pdb=" O ILE W 171 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'W' and resid 33 through 35 removed outlier: 6.950A pdb=" N LEU W 107 " --> pdb=" O LEU W 137 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N SER W 139 " --> pdb=" O LEU W 107 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE W 109 " --> pdb=" O SER W 139 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N ILE W 141 " --> pdb=" O PHE W 109 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'W' and resid 83 through 85 removed outlier: 6.384A pdb=" N GLU W 83 " --> pdb=" O ILE W 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ3 Processing sheet with id=AJ4, first strand: chain 'Y' and resid 80 through 87 Processing sheet with id=AJ5, first strand: chain 'Y' and resid 111 through 112 Processing sheet with id=AJ6, first strand: chain 'Y' and resid 118 through 120 Processing sheet with id=AJ7, first strand: chain 'Y' and resid 154 through 155 Processing sheet with id=AJ8, first strand: chain 'Y' and resid 139 through 142 Processing sheet with id=AJ9, first strand: chain 'Y' and resid 194 through 195 Processing sheet with id=AK1, first strand: chain 'Z' and resid 2 through 4 Processing sheet with id=AK2, first strand: chain 'Z' and resid 29 through 31 Processing sheet with id=AK3, first strand: chain 'Z' and resid 92 through 97 removed outlier: 5.118A pdb=" N ILE Z 93 " --> pdb=" O LYS Z 89 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N LYS Z 89 " --> pdb=" O ILE Z 93 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N GLY Z 80 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N VAL Z 76 " --> pdb=" O GLY Z 80 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N TYR Z 82 " --> pdb=" O LEU Z 74 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU Z 74 " --> pdb=" O TYR Z 82 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ALA Z 84 " --> pdb=" O ASN Z 72 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN Z 72 " --> pdb=" O ALA Z 84 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Z' and resid 92 through 97 removed outlier: 5.118A pdb=" N ILE Z 93 " --> pdb=" O LYS Z 89 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N LYS Z 89 " --> pdb=" O ILE Z 93 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N GLY Z 80 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N VAL Z 76 " --> pdb=" O GLY Z 80 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N TYR Z 82 " --> pdb=" O LEU Z 74 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU Z 74 " --> pdb=" O TYR Z 82 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ALA Z 84 " --> pdb=" O ASN Z 72 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN Z 72 " --> pdb=" O ALA Z 84 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ALA Z 130 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ILE Z 449 " --> pdb=" O ALA Z 456 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'Z' and resid 132 through 138 removed outlier: 6.342A pdb=" N GLY Z 132 " --> pdb=" O THR Z 155 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ILE Z 157 " --> pdb=" O GLY Z 132 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ASP Z 134 " --> pdb=" O ILE Z 157 " (cutoff:3.500A) removed outlier: 8.117A pdb=" N GLY Z 159 " --> pdb=" O ASP Z 134 " (cutoff:3.500A) removed outlier: 8.613A pdb=" N HIS Z 136 " --> pdb=" O GLY Z 159 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLY Z 217 " --> pdb=" O PHE Z 195 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N PHE Z 218 " --> pdb=" O ALA Z 246 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N HIS Z 248 " --> pdb=" O PHE Z 218 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ILE Z 220 " --> pdb=" O HIS Z 248 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N VAL Z 245 " --> pdb=" O HIS Z 271 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N MET Z 270 " --> pdb=" O LEU Z 296 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N ALA Z 298 " --> pdb=" O MET Z 270 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N THR Z 272 " --> pdb=" O ALA Z 298 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N THR Z 300 " --> pdb=" O THR Z 272 " (cutoff:3.500A) removed outlier: 8.561A pdb=" N ILE Z 358 " --> pdb=" O ILE Z 295 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N SER Z 360 " --> pdb=" O PRO Z 297 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N SER Z 299 " --> pdb=" O SER Z 360 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'Z' and resid 132 through 138 removed outlier: 6.342A pdb=" N GLY Z 132 " --> pdb=" O THR Z 155 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N ILE Z 157 " --> pdb=" O GLY Z 132 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ASP Z 134 " --> pdb=" O ILE Z 157 " (cutoff:3.500A) removed outlier: 8.117A pdb=" N GLY Z 159 " --> pdb=" O ASP Z 134 " (cutoff:3.500A) removed outlier: 8.613A pdb=" N HIS Z 136 " --> pdb=" O GLY Z 159 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU Z 193 " --> pdb=" O PHE Z 493 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'Z' and resid 536 through 539 Processing sheet with id=AK8, first strand: chain 'a' and resid 22 through 29 removed outlier: 6.783A pdb=" N LYS a 13 " --> pdb=" O GLU a 25 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ASN a 27 " --> pdb=" O ARG a 11 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N ARG a 11 " --> pdb=" O ASN a 27 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N PHE a 29 " --> pdb=" O LYS a 9 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LYS a 9 " --> pdb=" O PHE a 29 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N SER a 8 " --> pdb=" O ASP a 64 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N GLN a 66 " --> pdb=" O SER a 8 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU a 10 " --> pdb=" O GLN a 66 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N ASN a 68 " --> pdb=" O LEU a 10 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU a 12 " --> pdb=" O ASN a 68 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N GLN a 63 " --> pdb=" O ASP a 96 " (cutoff:3.500A) removed outlier: 7.788A pdb=" N HIS a 98 " --> pdb=" O GLN a 63 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N VAL a 65 " --> pdb=" O HIS a 98 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N VAL a 100 " --> pdb=" O VAL a 65 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N LEU a 67 " --> pdb=" O VAL a 100 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU a 158 " --> pdb=" O ILE a 177 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE a 177 " --> pdb=" O LEU a 158 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR a 160 " --> pdb=" O ASN a 175 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ASN a 175 " --> pdb=" O THR a 160 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ILE a 162 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR a 173 " --> pdb=" O ILE a 162 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE a 164 " --> pdb=" O ILE a 171 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'a' and resid 33 through 35 removed outlier: 4.326A pdb=" N SER a 79 " --> pdb=" O ALA a 110 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N LEU a 107 " --> pdb=" O LEU a 137 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N SER a 139 " --> pdb=" O LEU a 107 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N PHE a 109 " --> pdb=" O SER a 139 " (cutoff:3.500A) removed outlier: 8.293A pdb=" N ILE a 141 " --> pdb=" O PHE a 109 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'a' and resid 83 through 85 removed outlier: 6.398A pdb=" N GLU a 83 " --> pdb=" O ILE a 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL1 Processing sheet with id=AL2, first strand: chain 'c' and resid 80 through 87 Processing sheet with id=AL3, first strand: chain 'c' and resid 111 through 112 Processing sheet with id=AL4, first strand: chain 'c' and resid 118 through 120 Processing sheet with id=AL5, first strand: chain 'c' and resid 154 through 155 Processing sheet with id=AL6, first strand: chain 'c' and resid 139 through 142 Processing sheet with id=AL7, first strand: chain 'c' and resid 194 through 195 Processing sheet with id=AL8, first strand: chain 'd' and resid 34 through 35 removed outlier: 6.766A pdb=" N AHIS d 34 " --> pdb=" O LYS d 83 " (cutoff:3.500A) removed outlier: 9.122A pdb=" N ASP d 85 " --> pdb=" O AHIS d 34 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLY d 80 " --> pdb=" O VAL d 76 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL d 76 " --> pdb=" O GLY d 80 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR d 82 " --> pdb=" O LEU d 74 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU d 74 " --> pdb=" O TYR d 82 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N ALA d 84 " --> pdb=" O ASN d 72 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN d 72 " --> pdb=" O ALA d 84 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'd' and resid 92 through 97 removed outlier: 5.160A pdb=" N ILE d 93 " --> pdb=" O LYS d 89 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N LYS d 89 " --> pdb=" O ILE d 93 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLY d 80 " --> pdb=" O VAL d 76 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL d 76 " --> pdb=" O GLY d 80 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N TYR d 82 " --> pdb=" O LEU d 74 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU d 74 " --> pdb=" O TYR d 82 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N ALA d 84 " --> pdb=" O ASN d 72 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASN d 72 " --> pdb=" O ALA d 84 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N ALA d 130 " --> pdb=" O VAL d 76 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ILE d 449 " --> pdb=" O ALA d 456 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'd' and resid 132 through 138 removed outlier: 6.332A pdb=" N GLY d 132 " --> pdb=" O THR d 155 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N ILE d 157 " --> pdb=" O GLY d 132 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N ASP d 134 " --> pdb=" O ILE d 157 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N GLY d 159 " --> pdb=" O ASP d 134 " (cutoff:3.500A) removed outlier: 8.666A pdb=" N HIS d 136 " --> pdb=" O GLY d 159 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY d 217 " --> pdb=" O PHE d 195 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N PHE d 218 " --> pdb=" O ALA d 246 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N HIS d 248 " --> pdb=" O PHE d 218 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N ILE d 220 " --> pdb=" O HIS d 248 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N VAL d 245 " --> pdb=" O HIS d 271 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N MET d 270 " --> pdb=" O LEU d 296 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ALA d 298 " --> pdb=" O MET d 270 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N THR d 272 " --> pdb=" O ALA d 298 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N THR d 300 " --> pdb=" O THR d 272 " (cutoff:3.500A) removed outlier: 8.610A pdb=" N ILE d 358 " --> pdb=" O ILE d 295 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N SER d 360 " --> pdb=" O PRO d 297 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N SER d 299 " --> pdb=" O SER d 360 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'd' and resid 132 through 138 removed outlier: 6.332A pdb=" N GLY d 132 " --> pdb=" O THR d 155 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N ILE d 157 " --> pdb=" O GLY d 132 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N ASP d 134 " --> pdb=" O ILE d 157 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N GLY d 159 " --> pdb=" O ASP d 134 " (cutoff:3.500A) removed outlier: 8.666A pdb=" N HIS d 136 " --> pdb=" O GLY d 159 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N LEU d 193 " --> pdb=" O PHE d 493 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'd' and resid 536 through 539 Processing sheet with id=AM4, first strand: chain 'e' and resid 22 through 29 removed outlier: 6.786A pdb=" N LYS e 13 " --> pdb=" O GLU e 25 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ASN e 27 " --> pdb=" O ARG e 11 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ARG e 11 " --> pdb=" O ASN e 27 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE e 29 " --> pdb=" O LYS e 9 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS e 9 " --> pdb=" O PHE e 29 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N SER e 8 " --> pdb=" O ASP e 64 " (cutoff:3.500A) removed outlier: 8.089A pdb=" N GLN e 66 " --> pdb=" O SER e 8 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N LEU e 10 " --> pdb=" O GLN e 66 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N ASN e 68 " --> pdb=" O LEU e 10 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N LEU e 12 " --> pdb=" O ASN e 68 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N GLN e 63 " --> pdb=" O ASP e 96 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N HIS e 98 " --> pdb=" O GLN e 63 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N VAL e 65 " --> pdb=" O HIS e 98 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL e 100 " --> pdb=" O VAL e 65 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N LEU e 67 " --> pdb=" O VAL e 100 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU e 158 " --> pdb=" O ILE e 177 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE e 177 " --> pdb=" O LEU e 158 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N THR e 160 " --> pdb=" O ASN e 175 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN e 175 " --> pdb=" O THR e 160 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ILE e 162 " --> pdb=" O TYR e 173 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N TYR e 173 " --> pdb=" O ILE e 162 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ILE e 164 " --> pdb=" O ILE e 171 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'e' and resid 33 through 35 removed outlier: 6.961A pdb=" N LEU e 107 " --> pdb=" O LEU e 137 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N SER e 139 " --> pdb=" O LEU e 107 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N PHE e 109 " --> pdb=" O SER e 139 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N ILE e 141 " --> pdb=" O PHE e 109 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'e' and resid 83 through 85 removed outlier: 6.397A pdb=" N GLU e 83 " --> pdb=" O ILE e 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM6 Processing sheet with id=AM7, first strand: chain 'g' and resid 80 through 87 Processing sheet with id=AM8, first strand: chain 'g' and resid 154 through 155 Processing sheet with id=AM9, first strand: chain 'g' and resid 139 through 142 Processing sheet with id=AN1, first strand: chain 'g' and resid 194 through 195 Processing sheet with id=AN2, first strand: chain 'h' and resid 92 through 97 removed outlier: 5.124A pdb=" N ILE h 93 " --> pdb=" O LYS h 89 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N LYS h 89 " --> pdb=" O ILE h 93 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N GLY h 80 " --> pdb=" O VAL h 76 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL h 76 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N TYR h 82 " --> pdb=" O LEU h 74 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LEU h 74 " --> pdb=" O TYR h 82 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N ALA h 84 " --> pdb=" O ASN h 72 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASN h 72 " --> pdb=" O ALA h 84 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'h' and resid 92 through 97 removed outlier: 5.124A pdb=" N ILE h 93 " --> pdb=" O LYS h 89 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N LYS h 89 " --> pdb=" O ILE h 93 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N GLY h 80 " --> pdb=" O VAL h 76 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL h 76 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N TYR h 82 " --> pdb=" O LEU h 74 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LEU h 74 " --> pdb=" O TYR h 82 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N ALA h 84 " --> pdb=" O ASN h 72 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASN h 72 " --> pdb=" O ALA h 84 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N ALA h 130 " --> pdb=" O VAL h 76 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ILE h 449 " --> pdb=" O ALA h 456 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'h' and resid 132 through 138 removed outlier: 6.327A pdb=" N GLY h 132 " --> pdb=" O THR h 155 " (cutoff:3.500A) removed outlier: 7.791A pdb=" N ILE h 157 " --> pdb=" O GLY h 132 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ASP h 134 " --> pdb=" O ILE h 157 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N GLY h 159 " --> pdb=" O ASP h 134 " (cutoff:3.500A) removed outlier: 8.645A pdb=" N HIS h 136 " --> pdb=" O GLY h 159 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU h 193 " --> pdb=" O PHE h 493 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'h' and resid 197 through 198 removed outlier: 6.238A pdb=" N PHE h 218 " --> pdb=" O ALA h 246 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N HIS h 248 " --> pdb=" O PHE h 218 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ILE h 220 " --> pdb=" O HIS h 248 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N VAL h 245 " --> pdb=" O HIS h 271 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N MET h 270 " --> pdb=" O LEU h 296 " (cutoff:3.500A) removed outlier: 7.563A pdb=" N ALA h 298 " --> pdb=" O MET h 270 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N THR h 272 " --> pdb=" O ALA h 298 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N THR h 300 " --> pdb=" O THR h 272 " (cutoff:3.500A) removed outlier: 8.562A pdb=" N ILE h 358 " --> pdb=" O ILE h 295 " (cutoff:3.500A) removed outlier: 7.796A pdb=" N SER h 360 " --> pdb=" O PRO h 297 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N SER h 299 " --> pdb=" O SER h 360 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'h' and resid 536 through 539 Processing sheet with id=AN7, first strand: chain 'i' and resid 22 through 29 removed outlier: 6.788A pdb=" N LYS i 13 " --> pdb=" O GLU i 25 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ASN i 27 " --> pdb=" O ARG i 11 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG i 11 " --> pdb=" O ASN i 27 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N PHE i 29 " --> pdb=" O LYS i 9 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N LYS i 9 " --> pdb=" O PHE i 29 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N SER i 8 " --> pdb=" O ASP i 64 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N GLN i 66 " --> pdb=" O SER i 8 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N LEU i 10 " --> pdb=" O GLN i 66 " (cutoff:3.500A) removed outlier: 7.432A pdb=" N ASN i 68 " --> pdb=" O LEU i 10 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU i 12 " --> pdb=" O ASN i 68 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N GLN i 63 " --> pdb=" O ASP i 96 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N HIS i 98 " --> pdb=" O GLN i 63 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N VAL i 65 " --> pdb=" O HIS i 98 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL i 100 " --> pdb=" O VAL i 65 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LEU i 67 " --> pdb=" O VAL i 100 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N LEU i 158 " --> pdb=" O ILE i 177 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE i 177 " --> pdb=" O LEU i 158 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR i 160 " --> pdb=" O ASN i 175 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ASN i 175 " --> pdb=" O THR i 160 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ILE i 162 " --> pdb=" O TYR i 173 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N TYR i 173 " --> pdb=" O ILE i 162 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ILE i 164 " --> pdb=" O ILE i 171 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'i' and resid 33 through 35 removed outlier: 6.936A pdb=" N LEU i 107 " --> pdb=" O LEU i 137 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N SER i 139 " --> pdb=" O LEU i 107 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N PHE i 109 " --> pdb=" O SER i 139 " (cutoff:3.500A) removed outlier: 8.288A pdb=" N ILE i 141 " --> pdb=" O PHE i 109 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'i' and resid 83 through 85 removed outlier: 6.421A pdb=" N GLU i 83 " --> pdb=" O ILE i 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN9 Processing sheet with id=AO1, first strand: chain 'k' and resid 80 through 87 Processing sheet with id=AO2, first strand: chain 'k' and resid 111 through 112 Processing sheet with id=AO3, first strand: chain 'k' and resid 118 through 120 Processing sheet with id=AO4, first strand: chain 'k' and resid 154 through 155 Processing sheet with id=AO5, first strand: chain 'k' and resid 139 through 142 Processing sheet with id=AO6, first strand: chain 'k' and resid 194 through 195 Processing sheet with id=AO7, first strand: chain 'l' and resid 2 through 4 Processing sheet with id=AO8, first strand: chain 'l' and resid 29 through 31 Processing sheet with id=AO9, first strand: chain 'l' and resid 92 through 97 removed outlier: 5.132A pdb=" N ILE l 93 " --> pdb=" O LYS l 89 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N LYS l 89 " --> pdb=" O ILE l 93 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N GLY l 80 " --> pdb=" O VAL l 76 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N VAL l 76 " --> pdb=" O GLY l 80 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N TYR l 82 " --> pdb=" O LEU l 74 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU l 74 " --> pdb=" O TYR l 82 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ALA l 84 " --> pdb=" O ASN l 72 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN l 72 " --> pdb=" O ALA l 84 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'l' and resid 92 through 97 removed outlier: 5.132A pdb=" N ILE l 93 " --> pdb=" O LYS l 89 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N LYS l 89 " --> pdb=" O ILE l 93 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N GLY l 80 " --> pdb=" O VAL l 76 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N VAL l 76 " --> pdb=" O GLY l 80 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N TYR l 82 " --> pdb=" O LEU l 74 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU l 74 " --> pdb=" O TYR l 82 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ALA l 84 " --> pdb=" O ASN l 72 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN l 72 " --> pdb=" O ALA l 84 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ALA l 130 " --> pdb=" O VAL l 76 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N ILE l 449 " --> pdb=" O ALA l 456 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'l' and resid 132 through 138 removed outlier: 6.324A pdb=" N GLY l 132 " --> pdb=" O THR l 155 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ILE l 157 " --> pdb=" O GLY l 132 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N ASP l 134 " --> pdb=" O ILE l 157 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N GLY l 159 " --> pdb=" O ASP l 134 " (cutoff:3.500A) removed outlier: 8.656A pdb=" N HIS l 136 " --> pdb=" O GLY l 159 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLY l 217 " --> pdb=" O PHE l 195 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N PHE l 218 " --> pdb=" O ALA l 246 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N HIS l 248 " --> pdb=" O PHE l 218 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N ILE l 220 " --> pdb=" O HIS l 248 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N VAL l 245 " --> pdb=" O HIS l 271 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N MET l 270 " --> pdb=" O LEU l 296 " (cutoff:3.500A) removed outlier: 7.564A pdb=" N ALA l 298 " --> pdb=" O MET l 270 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N THR l 272 " --> pdb=" O ALA l 298 " (cutoff:3.500A) removed outlier: 7.645A pdb=" N THR l 300 " --> pdb=" O THR l 272 " (cutoff:3.500A) removed outlier: 8.553A pdb=" N ILE l 358 " --> pdb=" O ILE l 295 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N SER l 360 " --> pdb=" O PRO l 297 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N SER l 299 " --> pdb=" O SER l 360 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'l' and resid 132 through 138 removed outlier: 6.324A pdb=" N GLY l 132 " --> pdb=" O THR l 155 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ILE l 157 " --> pdb=" O GLY l 132 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N ASP l 134 " --> pdb=" O ILE l 157 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N GLY l 159 " --> pdb=" O ASP l 134 " (cutoff:3.500A) removed outlier: 8.656A pdb=" N HIS l 136 " --> pdb=" O GLY l 159 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU l 193 " --> pdb=" O PHE l 493 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'l' and resid 536 through 539 Processing sheet with id=AP5, first strand: chain 'm' and resid 22 through 29 removed outlier: 6.796A pdb=" N LYS m 13 " --> pdb=" O GLU m 25 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN m 27 " --> pdb=" O ARG m 11 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ARG m 11 " --> pdb=" O ASN m 27 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N PHE m 29 " --> pdb=" O LYS m 9 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LYS m 9 " --> pdb=" O PHE m 29 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N SER m 8 " --> pdb=" O ASP m 64 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N GLN m 66 " --> pdb=" O SER m 8 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU m 10 " --> pdb=" O GLN m 66 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N ASN m 68 " --> pdb=" O LEU m 10 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N LEU m 12 " --> pdb=" O ASN m 68 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N GLN m 63 " --> pdb=" O ASP m 96 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N HIS m 98 " --> pdb=" O GLN m 63 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL m 65 " --> pdb=" O HIS m 98 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N VAL m 100 " --> pdb=" O VAL m 65 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N LEU m 67 " --> pdb=" O VAL m 100 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N LEU m 158 " --> pdb=" O ILE m 177 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE m 177 " --> pdb=" O LEU m 158 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N THR m 160 " --> pdb=" O ASN m 175 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN m 175 " --> pdb=" O THR m 160 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE m 162 " --> pdb=" O TYR m 173 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N TYR m 173 " --> pdb=" O ILE m 162 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ILE m 164 " --> pdb=" O ILE m 171 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'm' and resid 33 through 35 removed outlier: 6.948A pdb=" N LEU m 107 " --> pdb=" O LEU m 137 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N SER m 139 " --> pdb=" O LEU m 107 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N PHE m 109 " --> pdb=" O SER m 139 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ILE m 141 " --> pdb=" O PHE m 109 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'm' and resid 83 through 85 removed outlier: 6.402A pdb=" N GLU m 83 " --> pdb=" O ILE m 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP7 Processing sheet with id=AP8, first strand: chain 'o' and resid 80 through 87 Processing sheet with id=AP9, first strand: chain 'o' and resid 111 through 112 Processing sheet with id=AQ1, first strand: chain 'o' and resid 118 through 120 Processing sheet with id=AQ2, first strand: chain 'o' and resid 154 through 155 Processing sheet with id=AQ3, first strand: chain 'o' and resid 139 through 142 Processing sheet with id=AQ4, first strand: chain 'o' and resid 194 through 195 Processing sheet with id=AQ5, first strand: chain 'p' and resid 92 through 97 removed outlier: 5.186A pdb=" N ILE p 93 " --> pdb=" O LYS p 89 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N LYS p 89 " --> pdb=" O ILE p 93 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N GLY p 80 " --> pdb=" O VAL p 76 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N VAL p 76 " --> pdb=" O GLY p 80 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N TYR p 82 " --> pdb=" O LEU p 74 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N LEU p 74 " --> pdb=" O TYR p 82 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N ALA p 84 " --> pdb=" O ASN p 72 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN p 72 " --> pdb=" O ALA p 84 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'p' and resid 92 through 97 removed outlier: 5.186A pdb=" N ILE p 93 " --> pdb=" O LYS p 89 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N LYS p 89 " --> pdb=" O ILE p 93 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N GLY p 80 " --> pdb=" O VAL p 76 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N VAL p 76 " --> pdb=" O GLY p 80 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N TYR p 82 " --> pdb=" O LEU p 74 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N LEU p 74 " --> pdb=" O TYR p 82 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N ALA p 84 " --> pdb=" O ASN p 72 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN p 72 " --> pdb=" O ALA p 84 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ALA p 130 " --> pdb=" O VAL p 76 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ILE p 449 " --> pdb=" O ALA p 456 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'p' and resid 132 through 138 removed outlier: 6.359A pdb=" N GLY p 132 " --> pdb=" O THR p 155 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N ILE p 157 " --> pdb=" O GLY p 132 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ASP p 134 " --> pdb=" O ILE p 157 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N GLY p 159 " --> pdb=" O ASP p 134 " (cutoff:3.500A) removed outlier: 8.620A pdb=" N HIS p 136 " --> pdb=" O GLY p 159 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLY p 217 " --> pdb=" O PHE p 195 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N PHE p 218 " --> pdb=" O ALA p 246 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N HIS p 248 " --> pdb=" O PHE p 218 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ILE p 220 " --> pdb=" O HIS p 248 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL p 245 " --> pdb=" O HIS p 271 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N MET p 270 " --> pdb=" O LEU p 296 " (cutoff:3.500A) removed outlier: 7.563A pdb=" N ALA p 298 " --> pdb=" O MET p 270 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N THR p 272 " --> pdb=" O ALA p 298 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N THR p 300 " --> pdb=" O THR p 272 " (cutoff:3.500A) removed outlier: 8.565A pdb=" N ILE p 358 " --> pdb=" O ILE p 295 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N SER p 360 " --> pdb=" O PRO p 297 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N SER p 299 " --> pdb=" O SER p 360 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'p' and resid 132 through 138 removed outlier: 6.359A pdb=" N GLY p 132 " --> pdb=" O THR p 155 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N ILE p 157 " --> pdb=" O GLY p 132 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ASP p 134 " --> pdb=" O ILE p 157 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N GLY p 159 " --> pdb=" O ASP p 134 " (cutoff:3.500A) removed outlier: 8.620A pdb=" N HIS p 136 " --> pdb=" O GLY p 159 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N LEU p 193 " --> pdb=" O PHE p 493 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'p' and resid 536 through 539 Processing sheet with id=AR1, first strand: chain 'q' and resid 22 through 29 removed outlier: 4.919A pdb=" N ILE q 24 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N LYS q 15 " --> pdb=" O ILE q 24 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N SER q 8 " --> pdb=" O ASP q 64 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N GLN q 66 " --> pdb=" O SER q 8 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU q 10 " --> pdb=" O GLN q 66 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N ASN q 68 " --> pdb=" O LEU q 10 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N LEU q 12 " --> pdb=" O ASN q 68 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLN q 63 " --> pdb=" O ASP q 96 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N HIS q 98 " --> pdb=" O GLN q 63 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N VAL q 65 " --> pdb=" O HIS q 98 " (cutoff:3.500A) removed outlier: 8.061A pdb=" N VAL q 100 " --> pdb=" O VAL q 65 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N LEU q 67 " --> pdb=" O VAL q 100 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N LEU q 158 " --> pdb=" O ILE q 177 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ILE q 177 " --> pdb=" O LEU q 158 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N THR q 160 " --> pdb=" O ASN q 175 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASN q 175 " --> pdb=" O THR q 160 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILE q 162 " --> pdb=" O TYR q 173 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N TYR q 173 " --> pdb=" O ILE q 162 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ILE q 164 " --> pdb=" O ILE q 171 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'q' and resid 33 through 35 removed outlier: 6.961A pdb=" N LEU q 107 " --> pdb=" O LEU q 137 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N SER q 139 " --> pdb=" O LEU q 107 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE q 109 " --> pdb=" O SER q 139 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ILE q 141 " --> pdb=" O PHE q 109 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'q' and resid 83 through 85 removed outlier: 6.381A pdb=" N GLU q 83 " --> pdb=" O ILE q 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR3 Processing sheet with id=AR4, first strand: chain 's' and resid 80 through 87 Processing sheet with id=AR5, first strand: chain 's' and resid 154 through 155 Processing sheet with id=AR6, first strand: chain 's' and resid 139 through 142 Processing sheet with id=AR7, first strand: chain 's' and resid 194 through 195 Processing sheet with id=AR8, first strand: chain 't' and resid 92 through 97 removed outlier: 5.137A pdb=" N ILE t 93 " --> pdb=" O LYS t 89 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N LYS t 89 " --> pdb=" O ILE t 93 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N GLY t 80 " --> pdb=" O VAL t 76 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N VAL t 76 " --> pdb=" O GLY t 80 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N TYR t 82 " --> pdb=" O LEU t 74 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU t 74 " --> pdb=" O TYR t 82 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ALA t 84 " --> pdb=" O ASN t 72 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASN t 72 " --> pdb=" O ALA t 84 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 't' and resid 92 through 97 removed outlier: 5.137A pdb=" N ILE t 93 " --> pdb=" O LYS t 89 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N LYS t 89 " --> pdb=" O ILE t 93 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N GLY t 80 " --> pdb=" O VAL t 76 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N VAL t 76 " --> pdb=" O GLY t 80 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N TYR t 82 " --> pdb=" O LEU t 74 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU t 74 " --> pdb=" O TYR t 82 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ALA t 84 " --> pdb=" O ASN t 72 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASN t 72 " --> pdb=" O ALA t 84 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ALA t 130 " --> pdb=" O VAL t 76 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ILE t 449 " --> pdb=" O ALA t 456 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 't' and resid 132 through 138 removed outlier: 6.337A pdb=" N GLY t 132 " --> pdb=" O THR t 155 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ILE t 157 " --> pdb=" O GLY t 132 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASP t 134 " --> pdb=" O ILE t 157 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N GLY t 159 " --> pdb=" O ASP t 134 " (cutoff:3.500A) removed outlier: 8.655A pdb=" N HIS t 136 " --> pdb=" O GLY t 159 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLY t 217 " --> pdb=" O PHE t 195 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N PHE t 218 " --> pdb=" O ALA t 246 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N HIS t 248 " --> pdb=" O PHE t 218 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N ILE t 220 " --> pdb=" O HIS t 248 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL t 245 " --> pdb=" O HIS t 271 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N MET t 270 " --> pdb=" O LEU t 296 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N ALA t 298 " --> pdb=" O MET t 270 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N THR t 272 " --> pdb=" O ALA t 298 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N THR t 300 " --> pdb=" O THR t 272 " (cutoff:3.500A) removed outlier: 8.618A pdb=" N ILE t 358 " --> pdb=" O ILE t 295 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N SER t 360 " --> pdb=" O PRO t 297 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N SER t 299 " --> pdb=" O SER t 360 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 't' and resid 132 through 138 removed outlier: 6.337A pdb=" N GLY t 132 " --> pdb=" O THR t 155 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ILE t 157 " --> pdb=" O GLY t 132 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASP t 134 " --> pdb=" O ILE t 157 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N GLY t 159 " --> pdb=" O ASP t 134 " (cutoff:3.500A) removed outlier: 8.655A pdb=" N HIS t 136 " --> pdb=" O GLY t 159 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU t 193 " --> pdb=" O PHE t 493 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 't' and resid 536 through 539 Processing sheet with id=AS4, first strand: chain 'u' and resid 22 through 29 removed outlier: 6.793A pdb=" N LYS u 13 " --> pdb=" O GLU u 25 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ASN u 27 " --> pdb=" O ARG u 11 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N ARG u 11 " --> pdb=" O ASN u 27 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N PHE u 29 " --> pdb=" O LYS u 9 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N LYS u 9 " --> pdb=" O PHE u 29 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N SER u 8 " --> pdb=" O ASP u 64 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N GLN u 66 " --> pdb=" O SER u 8 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU u 10 " --> pdb=" O GLN u 66 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N ASN u 68 " --> pdb=" O LEU u 10 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU u 12 " --> pdb=" O ASN u 68 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N GLN u 63 " --> pdb=" O ASP u 96 " (cutoff:3.500A) removed outlier: 7.784A pdb=" N HIS u 98 " --> pdb=" O GLN u 63 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N VAL u 65 " --> pdb=" O HIS u 98 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL u 100 " --> pdb=" O VAL u 65 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N LEU u 67 " --> pdb=" O VAL u 100 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU u 158 " --> pdb=" O ILE u 177 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILE u 177 " --> pdb=" O LEU u 158 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N THR u 160 " --> pdb=" O ASN u 175 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ASN u 175 " --> pdb=" O THR u 160 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ILE u 162 " --> pdb=" O TYR u 173 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N TYR u 173 " --> pdb=" O ILE u 162 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ILE u 164 " --> pdb=" O ILE u 171 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'u' and resid 33 through 35 removed outlier: 6.943A pdb=" N LEU u 107 " --> pdb=" O LEU u 137 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N SER u 139 " --> pdb=" O LEU u 107 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N PHE u 109 " --> pdb=" O SER u 139 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N ILE u 141 " --> pdb=" O PHE u 109 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'u' and resid 83 through 85 removed outlier: 6.398A pdb=" N GLU u 83 " --> pdb=" O ILE u 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS6 5611 hydrogen bonds defined for protein. 15339 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: 69.65 Time building geometry restraints manager: 37.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 40019 1.34 - 1.46: 18907 1.46 - 1.57: 62178 1.57 - 1.69: 0 1.69 - 1.81: 1128 Bond restraints: 122232 Sorted by residual: bond pdb=" C THR p 173 " pdb=" N PRO p 174 " ideal model delta sigma weight residual 1.335 1.317 0.018 8.70e-03 1.32e+04 4.08e+00 bond pdb=" C THR V 173 " pdb=" N PRO V 174 " ideal model delta sigma weight residual 1.335 1.317 0.018 8.70e-03 1.32e+04 4.07e+00 bond pdb=" C THR t 173 " pdb=" N PRO t 174 " ideal model delta sigma weight residual 1.335 1.318 0.017 8.70e-03 1.32e+04 4.03e+00 bond pdb=" C THR Z 173 " pdb=" N PRO Z 174 " ideal model delta sigma weight residual 1.335 1.318 0.017 8.70e-03 1.32e+04 4.03e+00 bond pdb=" C THR N 173 " pdb=" N PRO N 174 " ideal model delta sigma weight residual 1.335 1.318 0.017 8.70e-03 1.32e+04 3.95e+00 ... (remaining 122227 not shown) Histogram of bond angle deviations from ideal: 99.18 - 106.15: 2692 106.15 - 113.12: 67838 113.12 - 120.09: 40903 120.09 - 127.06: 52496 127.06 - 134.03: 1095 Bond angle restraints: 165024 Sorted by residual: angle pdb=" N THR h 469 " pdb=" CA THR h 469 " pdb=" C THR h 469 " ideal model delta sigma weight residual 109.81 117.16 -7.35 2.21e+00 2.05e-01 1.11e+01 angle pdb=" N THR l 469 " pdb=" CA THR l 469 " pdb=" C THR l 469 " ideal model delta sigma weight residual 109.81 117.12 -7.31 2.21e+00 2.05e-01 1.09e+01 angle pdb=" N THR F 469 " pdb=" CA THR F 469 " pdb=" C THR F 469 " ideal model delta sigma weight residual 109.81 117.08 -7.27 2.21e+00 2.05e-01 1.08e+01 angle pdb=" N THR p 469 " pdb=" CA THR p 469 " pdb=" C THR p 469 " ideal model delta sigma weight residual 109.81 117.08 -7.27 2.21e+00 2.05e-01 1.08e+01 angle pdb=" N THR d 469 " pdb=" CA THR d 469 " pdb=" C THR d 469 " ideal model delta sigma weight residual 109.81 117.06 -7.25 2.21e+00 2.05e-01 1.08e+01 ... (remaining 165019 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 65545 17.88 - 35.76: 7111 35.76 - 53.64: 1311 53.64 - 71.52: 217 71.52 - 89.40: 84 Dihedral angle restraints: 74268 sinusoidal: 29736 harmonic: 44532 Sorted by residual: dihedral pdb=" CA SER d 361 " pdb=" C SER d 361 " pdb=" N ASP d 362 " pdb=" CA ASP d 362 " ideal model delta harmonic sigma weight residual -180.00 -157.26 -22.74 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA SER V 361 " pdb=" C SER V 361 " pdb=" N ASP V 362 " pdb=" CA ASP V 362 " ideal model delta harmonic sigma weight residual 180.00 -157.26 -22.74 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA SER F 361 " pdb=" C SER F 361 " pdb=" N ASP F 362 " pdb=" CA ASP F 362 " ideal model delta harmonic sigma weight residual -180.00 -157.38 -22.62 0 5.00e+00 4.00e-02 2.05e+01 ... (remaining 74265 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 11231 0.031 - 0.063: 4769 0.063 - 0.094: 1592 0.094 - 0.125: 948 0.125 - 0.157: 84 Chirality restraints: 18624 Sorted by residual: chirality pdb=" CA THR h 469 " pdb=" N THR h 469 " pdb=" C THR h 469 " pdb=" CB THR h 469 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.14e-01 chirality pdb=" CA THR F 469 " pdb=" N THR F 469 " pdb=" C THR F 469 " pdb=" CB THR F 469 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.14e-01 chirality pdb=" CA THR l 469 " pdb=" N THR l 469 " pdb=" C THR l 469 " pdb=" CB THR l 469 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.06e-01 ... (remaining 18621 not shown) Planarity restraints: 21468 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE Y 87 " -0.026 5.00e-02 4.00e+02 3.95e-02 2.50e+00 pdb=" N PRO Y 88 " 0.068 5.00e-02 4.00e+02 pdb=" CA PRO Y 88 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO Y 88 " -0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE U 87 " -0.026 5.00e-02 4.00e+02 3.90e-02 2.43e+00 pdb=" N PRO U 88 " 0.067 5.00e-02 4.00e+02 pdb=" CA PRO U 88 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO U 88 " -0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE A 87 " 0.025 5.00e-02 4.00e+02 3.84e-02 2.36e+00 pdb=" N PRO A 88 " -0.066 5.00e-02 4.00e+02 pdb=" CA PRO A 88 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO A 88 " 0.022 5.00e-02 4.00e+02 ... (remaining 21465 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 4645 2.71 - 3.26: 119349 3.26 - 3.81: 213553 3.81 - 4.35: 276640 4.35 - 4.90: 464573 Nonbonded interactions: 1078760 Sorted by model distance: nonbonded pdb=" O SER E 170 " pdb=" OH TYR J 13 " model vdw 2.168 2.440 nonbonded pdb=" O SER A 170 " pdb=" OH TYR F 13 " model vdw 2.173 2.440 nonbonded pdb=" O SER c 170 " pdb=" OH TYR h 13 " model vdw 2.177 2.440 nonbonded pdb=" O SER M 170 " pdb=" OH TYR R 13 " model vdw 2.178 2.440 nonbonded pdb=" O SER Y 170 " pdb=" OH TYR d 13 " model vdw 2.182 2.440 ... (remaining 1078755 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 'A' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'E' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'I' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'M' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'Q' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'U' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'Y' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'c' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'g' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'k' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 'o' and (resid 1 through 96 or resid 98 through 238)) selection = (chain 's' and (resid 1 through 96 or resid 98 through 238)) } ncs_group { reference = (chain 'B' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'F' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'J' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'N' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'R' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'V' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'Z' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'd' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'h' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'l' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 'p' and (resid 1 through 33 or resid 35 through 569)) selection = (chain 't' and (resid 1 through 33 or resid 35 through 569)) } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' selection = chain 'O' selection = chain 'S' selection = chain 'W' selection = chain 'a' selection = chain 'e' selection = chain 'i' selection = chain 'm' selection = chain 'q' selection = chain 'u' } ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' selection = chain 'b' selection = chain 'f' selection = chain 'j' selection = chain 'n' selection = chain 'r' selection = chain 'v' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.220 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: 0.100 Extract box with map and model: 17.310 Check model and map are aligned: 1.270 Set scattering table: 0.780 Process input model: 297.760 Find NCS groups from input model: 6.810 Set up NCS constraints: 0.960 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:8.890 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 336.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8428 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 : 0.005 0.072 122232 Z= 0.337 Angle : 0.504 9.089 165024 Z= 0.275 Chirality : 0.043 0.157 18624 Planarity : 0.003 0.040 21468 Dihedral : 15.029 89.404 45612 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 0.69 % Allowed : 14.34 % Favored : 84.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.07), residues: 15396 helix: 2.23 (0.07), residues: 5220 sheet: 0.21 (0.10), residues: 2856 loop : -0.33 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP N 377 HIS 0.008 0.001 HIS p 417 PHE 0.013 0.001 PHE p 45 TYR 0.024 0.001 TYR k 15 ARG 0.003 0.000 ARG J 511 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1504 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 1414 time to evaluate : 10.078 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 1 MET cc_start: 0.7439 (tmm) cc_final: 0.6937 (tmm) REVERT: C 214 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8041 (mt-10) REVERT: D 71 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7414 (mm-30) REVERT: D 102 LYS cc_start: 0.8517 (mtmm) cc_final: 0.8228 (mmtt) REVERT: D 192 ASN cc_start: 0.7534 (m-40) cc_final: 0.7202 (t0) REVERT: D 201 GLN cc_start: 0.7369 (tp40) cc_final: 0.7103 (tm-30) REVERT: F 317 MET cc_start: 0.8063 (mtm) cc_final: 0.7853 (mtp) REVERT: G 1 MET cc_start: 0.7627 (tmm) cc_final: 0.7184 (tmm) REVERT: G 108 ASP cc_start: 0.7629 (t0) cc_final: 0.7407 (t0) REVERT: G 214 GLU cc_start: 0.8373 (mt-10) cc_final: 0.7960 (pt0) REVERT: H 102 LYS cc_start: 0.8427 (mtmm) cc_final: 0.8160 (mmtt) REVERT: H 201 GLN cc_start: 0.7528 (tp40) cc_final: 0.7311 (tm-30) REVERT: H 205 GLN cc_start: 0.7537 (mm-40) cc_final: 0.7301 (mm110) REVERT: H 209 LEU cc_start: 0.8391 (tp) cc_final: 0.8138 (mm) REVERT: H 253 MET cc_start: 0.6567 (mmm) cc_final: 0.6313 (mmm) REVERT: J 315 MET cc_start: 0.7909 (tpp) cc_final: 0.7698 (tpp) REVERT: K 1 MET cc_start: 0.7549 (tmm) cc_final: 0.6947 (tmm) REVERT: K 108 ASP cc_start: 0.7555 (t0) cc_final: 0.7324 (t0) REVERT: K 214 GLU cc_start: 0.8531 (mt-10) cc_final: 0.7963 (tp30) REVERT: L 201 GLN cc_start: 0.7348 (tp40) cc_final: 0.7045 (tm-30) REVERT: M 1 MET cc_start: 0.8049 (ptt) cc_final: 0.7604 (ptt) REVERT: N 333 GLN cc_start: 0.8346 (mt0) cc_final: 0.8089 (mt0) REVERT: O 1 MET cc_start: 0.7489 (tmm) cc_final: 0.6936 (tmm) REVERT: O 214 GLU cc_start: 0.8425 (mt-10) cc_final: 0.7979 (pt0) REVERT: P 124 ASN cc_start: 0.7815 (m-40) cc_final: 0.7565 (m110) REVERT: P 201 GLN cc_start: 0.7303 (tp40) cc_final: 0.6979 (tm-30) REVERT: P 209 LEU cc_start: 0.8319 (tp) cc_final: 0.8063 (mm) REVERT: R 315 MET cc_start: 0.7934 (tpp) cc_final: 0.7651 (tpp) REVERT: R 317 MET cc_start: 0.8071 (mtm) cc_final: 0.7818 (mtp) REVERT: S 108 ASP cc_start: 0.7744 (t0) cc_final: 0.7443 (t0) REVERT: S 188 MET cc_start: 0.8443 (ttp) cc_final: 0.8177 (ttp) REVERT: S 214 GLU cc_start: 0.8463 (mt-10) cc_final: 0.7655 (pt0) REVERT: S 218 GLU cc_start: 0.7552 (pt0) cc_final: 0.7281 (pt0) REVERT: T 253 MET cc_start: 0.6574 (mmm) cc_final: 0.6334 (mmm) REVERT: W 1 MET cc_start: 0.7653 (tmm) cc_final: 0.7238 (tmm) REVERT: W 44 ASP cc_start: 0.7960 (t0) cc_final: 0.7741 (t70) REVERT: W 169 LYS cc_start: 0.7446 (mttt) cc_final: 0.7155 (ptmm) REVERT: X 71 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7239 (mm-30) REVERT: X 102 LYS cc_start: 0.8568 (mtmm) cc_final: 0.8293 (mmtt) REVERT: X 175 LYS cc_start: 0.8523 (ttpt) cc_final: 0.8304 (mtpp) REVERT: X 201 GLN cc_start: 0.7385 (tp40) cc_final: 0.7175 (tm-30) REVERT: X 209 LEU cc_start: 0.8299 (tp) cc_final: 0.8061 (mm) REVERT: Z 262 MET cc_start: 0.8309 (mmm) cc_final: 0.8049 (mmm) REVERT: a 1 MET cc_start: 0.7584 (tmm) cc_final: 0.7002 (tmm) REVERT: a 44 ASP cc_start: 0.7980 (t0) cc_final: 0.7768 (t70) REVERT: a 108 ASP cc_start: 0.7607 (t0) cc_final: 0.7296 (t0) REVERT: a 214 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8010 (pt0) REVERT: b 102 LYS cc_start: 0.8514 (mtmm) cc_final: 0.8209 (mmtt) REVERT: b 155 LYS cc_start: 0.7786 (mtpp) cc_final: 0.7320 (mtmt) REVERT: b 209 LEU cc_start: 0.8205 (tp) cc_final: 0.7979 (mm) REVERT: d 317 MET cc_start: 0.8039 (mtm) cc_final: 0.7531 (mtm) REVERT: e 1 MET cc_start: 0.7419 (tmm) cc_final: 0.6937 (tmm) REVERT: e 188 MET cc_start: 0.8456 (ttp) cc_final: 0.8218 (ttp) REVERT: e 214 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7650 (pt0) REVERT: f 71 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7297 (mm-30) REVERT: f 102 LYS cc_start: 0.8476 (mtmm) cc_final: 0.8215 (mmtt) REVERT: f 124 ASN cc_start: 0.7977 (m-40) cc_final: 0.7751 (m110) REVERT: f 201 GLN cc_start: 0.7622 (tp40) cc_final: 0.7245 (tm-30) REVERT: f 209 LEU cc_start: 0.8265 (tp) cc_final: 0.8011 (mm) REVERT: h 322 HIS cc_start: 0.8509 (m-70) cc_final: 0.8306 (m-70) REVERT: i 1 MET cc_start: 0.7632 (tmm) cc_final: 0.7369 (tmm) REVERT: i 108 ASP cc_start: 0.7541 (t0) cc_final: 0.7195 (t0) REVERT: i 188 MET cc_start: 0.8468 (ttp) cc_final: 0.8187 (ttp) REVERT: i 214 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8126 (pt0) REVERT: j 66 LYS cc_start: 0.7221 (tttt) cc_final: 0.6966 (ptmt) REVERT: j 71 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7230 (mm-30) REVERT: j 102 LYS cc_start: 0.8595 (mtmm) cc_final: 0.8339 (mmtt) REVERT: j 209 LEU cc_start: 0.8304 (tp) cc_final: 0.8096 (mm) REVERT: l 317 MET cc_start: 0.8132 (mtm) cc_final: 0.7553 (mtm) REVERT: l 333 GLN cc_start: 0.8631 (mt0) cc_final: 0.8380 (mt0) REVERT: m 1 MET cc_start: 0.7586 (tmm) cc_final: 0.7268 (tmm) REVERT: m 47 GLU cc_start: 0.7379 (mt-10) cc_final: 0.7162 (tp30) REVERT: m 108 ASP cc_start: 0.7751 (t0) cc_final: 0.7445 (t0) REVERT: m 214 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8055 (pt0) REVERT: n 71 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7199 (mm-30) REVERT: n 102 LYS cc_start: 0.8578 (mtmm) cc_final: 0.8294 (mmtt) REVERT: n 108 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7228 (tt0) REVERT: n 201 GLN cc_start: 0.7400 (tp40) cc_final: 0.7159 (tm-30) REVERT: p 262 MET cc_start: 0.8341 (mmm) cc_final: 0.8132 (mmm) REVERT: q 1 MET cc_start: 0.7506 (tmm) cc_final: 0.7157 (tmm) REVERT: q 214 GLU cc_start: 0.8434 (mt-10) cc_final: 0.7711 (pt0) REVERT: r 102 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8242 (mmtt) REVERT: r 175 LYS cc_start: 0.8454 (ttpt) cc_final: 0.8249 (mtpp) REVERT: r 209 LEU cc_start: 0.8303 (tp) cc_final: 0.8053 (mm) REVERT: t 317 MET cc_start: 0.8106 (mtm) cc_final: 0.7804 (mtp) REVERT: u 1 MET cc_start: 0.7309 (tmm) cc_final: 0.6838 (tmm) REVERT: u 44 ASP cc_start: 0.7962 (t0) cc_final: 0.7743 (t70) REVERT: u 188 MET cc_start: 0.8353 (ttp) cc_final: 0.7994 (ttp) REVERT: u 214 GLU cc_start: 0.8408 (mt-10) cc_final: 0.7671 (pt0) REVERT: u 218 GLU cc_start: 0.7388 (pt0) cc_final: 0.7157 (pt0) REVERT: v 91 LEU cc_start: 0.7819 (mt) cc_final: 0.7518 (mp) REVERT: v 102 LYS cc_start: 0.8501 (mtmm) cc_final: 0.8215 (mmtt) REVERT: v 124 ASN cc_start: 0.7814 (m-40) cc_final: 0.7475 (m110) REVERT: v 201 GLN cc_start: 0.7292 (tp40) cc_final: 0.6973 (tm-30) REVERT: v 209 LEU cc_start: 0.8263 (tp) cc_final: 0.8045 (mm) REVERT: v 253 MET cc_start: 0.6596 (mmm) cc_final: 0.6388 (mmm) outliers start: 90 outliers final: 78 residues processed: 1504 average time/residue: 1.9998 time to fit residues: 4125.9543 Evaluate side-chains 1152 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 1074 time to evaluate : 10.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 SER Chi-restraints excluded: chain B residue 21 VAL Chi-restraints excluded: chain B residue 190 SER Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain C residue 210 SER Chi-restraints excluded: chain D residue 200 SER Chi-restraints excluded: chain F residue 190 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 210 SER Chi-restraints excluded: chain H residue 200 SER Chi-restraints excluded: chain J residue 60 ASN Chi-restraints excluded: chain J residue 190 SER Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain O residue 183 THR Chi-restraints excluded: chain O residue 210 SER Chi-restraints excluded: chain P residue 200 SER Chi-restraints excluded: chain Q residue 101 GLU Chi-restraints excluded: chain R residue 190 SER Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 198 LEU Chi-restraints excluded: chain T residue 200 SER Chi-restraints excluded: chain U residue 40 SER Chi-restraints excluded: chain V residue 289 VAL Chi-restraints excluded: chain V residue 431 VAL Chi-restraints excluded: chain W residue 210 SER Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 200 SER Chi-restraints excluded: chain Y residue 40 SER Chi-restraints excluded: chain Z residue 190 SER Chi-restraints excluded: chain Z residue 222 GLU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain a residue 198 LEU Chi-restraints excluded: chain a residue 210 SER Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 200 SER Chi-restraints excluded: chain d residue 190 SER Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 165 LEU Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 200 SER Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 289 VAL Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 210 SER Chi-restraints excluded: chain j residue 222 THR Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 101 GLU Chi-restraints excluded: chain l residue 21 VAL Chi-restraints excluded: chain l residue 190 SER Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain o residue 40 SER Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain r residue 200 SER Chi-restraints excluded: chain r residue 222 THR Chi-restraints excluded: chain s residue 40 SER Chi-restraints excluded: chain t residue 190 SER Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 210 SER Chi-restraints excluded: chain v residue 200 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1286 optimal weight: 3.9990 chunk 1155 optimal weight: 3.9990 chunk 640 optimal weight: 5.9990 chunk 394 optimal weight: 10.0000 chunk 779 optimal weight: 1.9990 chunk 617 optimal weight: 40.0000 chunk 1194 optimal weight: 0.8980 chunk 462 optimal weight: 7.9990 chunk 726 optimal weight: 6.9990 chunk 889 optimal weight: 8.9990 chunk 1383 optimal weight: 0.0370 overall best weight: 2.1864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 76 ASN D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 459 GLN H 60 GLN H 76 ASN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 GLN L 60 GLN L 76 ASN L 237 ASN M 140 GLN N 60 ASN ** N 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 76 ASN P 237 ASN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 459 GLN R 558 ASN T 76 ASN T 237 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN X 76 ASN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 237 ASN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 76 ASN b 237 ASN ** d 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN f 76 ASN f 237 ASN ** h 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 333 GLN j 76 ASN j 237 ASN ** l 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 76 ASN ** n 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 237 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 333 GLN r 76 ASN r 237 ASN ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN v 76 ASN ** v 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 237 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.0719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 122232 Z= 0.209 Angle : 0.506 11.451 165024 Z= 0.261 Chirality : 0.042 0.237 18624 Planarity : 0.003 0.040 21468 Dihedral : 4.666 43.902 16553 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 8.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 1.88 % Allowed : 16.99 % Favored : 81.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.01 (0.07), residues: 15396 helix: 2.38 (0.07), residues: 5148 sheet: 0.12 (0.09), residues: 2844 loop : -0.30 (0.07), residues: 7404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP l 437 HIS 0.005 0.001 HIS p 481 PHE 0.019 0.001 PHE N 334 TYR 0.021 0.001 TYR k 15 ARG 0.007 0.000 ARG m 255 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1373 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1129 time to evaluate : 10.290 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 333 GLN cc_start: 0.8563 (mt0) cc_final: 0.8322 (mt0) REVERT: B 459 GLN cc_start: 0.9006 (OUTLIER) cc_final: 0.8699 (pt0) REVERT: C 1 MET cc_start: 0.7433 (tmm) cc_final: 0.6838 (tmm) REVERT: C 214 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8077 (tp30) REVERT: C 217 GLU cc_start: 0.7542 (pp20) cc_final: 0.6863 (pp20) REVERT: D 102 LYS cc_start: 0.8520 (mtmm) cc_final: 0.8229 (mmtt) REVERT: D 155 LYS cc_start: 0.7735 (mtpp) cc_final: 0.7342 (mtmt) REVERT: D 192 ASN cc_start: 0.7516 (m-40) cc_final: 0.7102 (t0) REVERT: D 201 GLN cc_start: 0.7458 (tp40) cc_final: 0.7155 (tm-30) REVERT: D 253 MET cc_start: 0.6264 (mmm) cc_final: 0.5816 (mmm) REVERT: G 1 MET cc_start: 0.7583 (tmm) cc_final: 0.7144 (tmm) REVERT: G 108 ASP cc_start: 0.7641 (t0) cc_final: 0.7413 (t0) REVERT: G 214 GLU cc_start: 0.8301 (mt-10) cc_final: 0.7844 (pt0) REVERT: H 66 LYS cc_start: 0.7112 (ptmt) cc_final: 0.6414 (ptmt) REVERT: H 102 LYS cc_start: 0.8430 (mtmm) cc_final: 0.8155 (mmtt) REVERT: H 155 LYS cc_start: 0.7770 (mtpp) cc_final: 0.7357 (mtmt) REVERT: H 201 GLN cc_start: 0.7502 (tp40) cc_final: 0.7203 (tm-30) REVERT: H 208 LEU cc_start: 0.7586 (mt) cc_final: 0.7325 (mt) REVERT: H 209 LEU cc_start: 0.8370 (tp) cc_final: 0.8130 (mm) REVERT: H 242 MET cc_start: 0.6644 (mtm) cc_final: 0.6364 (mtm) REVERT: H 253 MET cc_start: 0.6544 (mmm) cc_final: 0.6323 (mmm) REVERT: J 288 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8325 (ptmm) REVERT: J 315 MET cc_start: 0.7909 (tpp) cc_final: 0.7653 (tpp) REVERT: K 1 MET cc_start: 0.7526 (tmm) cc_final: 0.6896 (tmm) REVERT: K 214 GLU cc_start: 0.8423 (mt-10) cc_final: 0.8163 (tp30) REVERT: K 217 GLU cc_start: 0.7577 (pp20) cc_final: 0.6698 (pp20) REVERT: L 60 GLN cc_start: 0.7075 (mt0) cc_final: 0.6757 (mt0) REVERT: L 102 LYS cc_start: 0.8485 (mtmm) cc_final: 0.8215 (mmtt) REVERT: L 192 ASN cc_start: 0.7476 (m-40) cc_final: 0.7119 (t0) REVERT: L 201 GLN cc_start: 0.7412 (tp40) cc_final: 0.7106 (tm-30) REVERT: L 253 MET cc_start: 0.6384 (mmm) cc_final: 0.5982 (mmm) REVERT: M 1 MET cc_start: 0.7904 (ptt) cc_final: 0.7361 (ptt) REVERT: N 333 GLN cc_start: 0.8372 (mt0) cc_final: 0.8119 (mt0) REVERT: O 1 MET cc_start: 0.7459 (tmm) cc_final: 0.6899 (tmm) REVERT: O 188 MET cc_start: 0.8283 (ttp) cc_final: 0.8034 (ttp) REVERT: O 214 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7845 (pt0) REVERT: P 124 ASN cc_start: 0.7810 (m-40) cc_final: 0.7559 (m110) REVERT: P 201 GLN cc_start: 0.7346 (tp40) cc_final: 0.7040 (tm-30) REVERT: P 208 LEU cc_start: 0.7576 (mt) cc_final: 0.7306 (mt) REVERT: P 209 LEU cc_start: 0.8305 (tp) cc_final: 0.8092 (mm) REVERT: P 227 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7151 (tm-30) REVERT: P 253 MET cc_start: 0.6633 (mmm) cc_final: 0.6090 (mmm) REVERT: R 315 MET cc_start: 0.7849 (tpp) cc_final: 0.7559 (tpp) REVERT: R 319 MET cc_start: 0.8619 (mtp) cc_final: 0.8301 (mtp) REVERT: S 1 MET cc_start: 0.7318 (tmm) cc_final: 0.6291 (tmm) REVERT: S 108 ASP cc_start: 0.7763 (t0) cc_final: 0.7459 (t0) REVERT: S 214 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7943 (pt0) REVERT: T 253 MET cc_start: 0.6575 (mmm) cc_final: 0.6302 (mmm) REVERT: W 1 MET cc_start: 0.7646 (tmm) cc_final: 0.7099 (tmm) REVERT: W 169 LYS cc_start: 0.7516 (mttt) cc_final: 0.7183 (ptmm) REVERT: W 214 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7936 (pt0) REVERT: X 71 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7217 (mm-30) REVERT: X 91 LEU cc_start: 0.8202 (mm) cc_final: 0.7909 (mp) REVERT: X 102 LYS cc_start: 0.8562 (mtmm) cc_final: 0.8287 (mmtt) REVERT: X 201 GLN cc_start: 0.7419 (tp40) cc_final: 0.7202 (tm-30) REVERT: X 209 LEU cc_start: 0.8362 (tp) cc_final: 0.8125 (mm) REVERT: X 227 GLU cc_start: 0.7844 (pp20) cc_final: 0.7569 (mt-10) REVERT: X 253 MET cc_start: 0.6466 (mmm) cc_final: 0.6029 (mmm) REVERT: Z 262 MET cc_start: 0.8272 (mmm) cc_final: 0.8015 (mmm) REVERT: a 1 MET cc_start: 0.7578 (tmm) cc_final: 0.6965 (tmm) REVERT: a 44 ASP cc_start: 0.7969 (t0) cc_final: 0.7743 (t70) REVERT: a 108 ASP cc_start: 0.7589 (t0) cc_final: 0.7300 (t0) REVERT: a 214 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7913 (pt0) REVERT: b 102 LYS cc_start: 0.8498 (mtmm) cc_final: 0.8192 (mmtt) REVERT: b 155 LYS cc_start: 0.7797 (mtpp) cc_final: 0.7329 (mtmt) REVERT: b 201 GLN cc_start: 0.7229 (tp40) cc_final: 0.6985 (tm-30) REVERT: b 208 LEU cc_start: 0.7515 (mt) cc_final: 0.7236 (mt) REVERT: b 209 LEU cc_start: 0.8219 (tp) cc_final: 0.7994 (mm) REVERT: b 253 MET cc_start: 0.6470 (mmm) cc_final: 0.5967 (mmm) REVERT: d 317 MET cc_start: 0.8014 (mtm) cc_final: 0.7563 (mtm) REVERT: e 1 MET cc_start: 0.7444 (tmm) cc_final: 0.7119 (tmm) REVERT: e 96 ASP cc_start: 0.7190 (OUTLIER) cc_final: 0.6881 (m-30) REVERT: e 188 MET cc_start: 0.8474 (ttp) cc_final: 0.8198 (ttp) REVERT: e 214 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7941 (pt0) REVERT: f 66 LYS cc_start: 0.7227 (ptmt) cc_final: 0.6798 (tttp) REVERT: f 71 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7276 (mm-30) REVERT: f 102 LYS cc_start: 0.8478 (mtmm) cc_final: 0.8206 (mmtt) REVERT: f 124 ASN cc_start: 0.7970 (m-40) cc_final: 0.7746 (m110) REVERT: f 141 LEU cc_start: 0.4537 (OUTLIER) cc_final: 0.4329 (pt) REVERT: f 201 GLN cc_start: 0.7595 (tp40) cc_final: 0.7215 (tm-30) REVERT: f 208 LEU cc_start: 0.7565 (mt) cc_final: 0.7313 (mt) REVERT: f 209 LEU cc_start: 0.8284 (tp) cc_final: 0.8046 (mm) REVERT: f 253 MET cc_start: 0.6316 (mmm) cc_final: 0.5729 (mmm) REVERT: h 191 MET cc_start: 0.9018 (OUTLIER) cc_final: 0.8095 (ttp) REVERT: i 1 MET cc_start: 0.7620 (tmm) cc_final: 0.7142 (tmm) REVERT: i 108 ASP cc_start: 0.7527 (t0) cc_final: 0.7192 (t0) REVERT: i 188 MET cc_start: 0.8491 (ttp) cc_final: 0.8142 (ttp) REVERT: j 66 LYS cc_start: 0.7199 (tttt) cc_final: 0.6904 (ptmt) REVERT: j 102 LYS cc_start: 0.8611 (mtmm) cc_final: 0.8330 (mmtt) REVERT: j 208 LEU cc_start: 0.7606 (mt) cc_final: 0.7380 (mt) REVERT: j 253 MET cc_start: 0.6413 (mmm) cc_final: 0.5905 (mmm) REVERT: l 315 MET cc_start: 0.8000 (tpp) cc_final: 0.7596 (tpp) REVERT: l 317 MET cc_start: 0.8077 (mtm) cc_final: 0.7547 (mtm) REVERT: l 333 GLN cc_start: 0.8647 (mt0) cc_final: 0.8403 (mt0) REVERT: m 1 MET cc_start: 0.7593 (tmm) cc_final: 0.7271 (tmm) REVERT: m 108 ASP cc_start: 0.7770 (t0) cc_final: 0.7480 (t0) REVERT: m 214 GLU cc_start: 0.8349 (mt-10) cc_final: 0.8129 (pt0) REVERT: n 102 LYS cc_start: 0.8580 (mtmm) cc_final: 0.8309 (mmtt) REVERT: n 108 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7236 (tt0) REVERT: n 124 ASN cc_start: 0.8157 (m-40) cc_final: 0.7956 (m110) REVERT: n 135 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7344 (mm) REVERT: n 201 GLN cc_start: 0.7343 (tp40) cc_final: 0.7131 (tm-30) REVERT: n 253 MET cc_start: 0.6318 (mmm) cc_final: 0.5758 (mmm) REVERT: p 262 MET cc_start: 0.8331 (mmm) cc_final: 0.8124 (mmm) REVERT: q 1 MET cc_start: 0.7492 (tmm) cc_final: 0.7135 (tmm) REVERT: q 188 MET cc_start: 0.7981 (ttp) cc_final: 0.7774 (ttp) REVERT: r 66 LYS cc_start: 0.7230 (ptmt) cc_final: 0.6944 (ptmt) REVERT: r 91 LEU cc_start: 0.7998 (mm) cc_final: 0.7641 (mp) REVERT: r 102 LYS cc_start: 0.8538 (mtmm) cc_final: 0.8216 (mmtt) REVERT: r 175 LYS cc_start: 0.8455 (ttpt) cc_final: 0.8251 (mtpp) REVERT: r 208 LEU cc_start: 0.7485 (mt) cc_final: 0.7228 (mt) REVERT: r 209 LEU cc_start: 0.8317 (tp) cc_final: 0.8082 (mm) REVERT: r 227 GLU cc_start: 0.7823 (pp20) cc_final: 0.7554 (mt-10) REVERT: r 253 MET cc_start: 0.6780 (mmm) cc_final: 0.6283 (mmm) REVERT: t 317 MET cc_start: 0.8014 (mtm) cc_final: 0.7714 (mtp) REVERT: u 1 MET cc_start: 0.7311 (tmm) cc_final: 0.6814 (tmm) REVERT: u 188 MET cc_start: 0.8429 (ttp) cc_final: 0.8003 (ttp) REVERT: u 214 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7876 (pt0) REVERT: v 91 LEU cc_start: 0.7917 (mt) cc_final: 0.7575 (mp) REVERT: v 124 ASN cc_start: 0.7799 (m-40) cc_final: 0.7460 (m110) REVERT: v 135 LEU cc_start: 0.7484 (OUTLIER) cc_final: 0.7154 (mm) REVERT: v 201 GLN cc_start: 0.7311 (tp40) cc_final: 0.6990 (tm-30) REVERT: v 208 LEU cc_start: 0.7544 (mt) cc_final: 0.7249 (mt) REVERT: v 209 LEU cc_start: 0.8306 (tp) cc_final: 0.8079 (mm) REVERT: v 227 GLU cc_start: 0.7597 (tm-30) cc_final: 0.7093 (tt0) outliers start: 244 outliers final: 57 residues processed: 1325 average time/residue: 1.8557 time to fit residues: 3484.3175 Evaluate side-chains 1118 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 1054 time to evaluate : 10.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 60 GLN Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain J residue 288 LYS Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 200 SER Chi-restraints excluded: chain L residue 237 ASN Chi-restraints excluded: chain N residue 60 ASN Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 86 MET Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain T residue 194 VAL Chi-restraints excluded: chain T residue 222 THR Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 431 VAL Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain a residue 183 THR Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 96 ASP Chi-restraints excluded: chain e residue 190 MET Chi-restraints excluded: chain e residue 218 GLU Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 141 LEU Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 191 MET Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain h residue 488 ASP Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain n residue 200 SER Chi-restraints excluded: chain n residue 222 THR Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain r residue 51 SER Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 769 optimal weight: 4.9990 chunk 429 optimal weight: 10.0000 chunk 1151 optimal weight: 1.9990 chunk 942 optimal weight: 7.9990 chunk 381 optimal weight: 10.0000 chunk 1386 optimal weight: 8.9990 chunk 1497 optimal weight: 10.0000 chunk 1234 optimal weight: 20.0000 chunk 1374 optimal weight: 7.9990 chunk 472 optimal weight: 20.0000 chunk 1112 optimal weight: 20.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 60 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 237 ASN Q 140 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 496 GLN R 558 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 60 ASN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 237 ASN ** d 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN d 539 ASN f 237 ASN h 333 GLN j 237 ASN ** n 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN ** v 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8448 moved from start: 0.0767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.074 122232 Z= 0.466 Angle : 0.574 14.111 165024 Z= 0.296 Chirality : 0.046 0.283 18624 Planarity : 0.004 0.035 21468 Dihedral : 4.613 42.485 16475 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 2.04 % Allowed : 17.57 % Favored : 80.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.07), residues: 15396 helix: 2.11 (0.07), residues: 5220 sheet: 0.23 (0.09), residues: 2844 loop : -0.35 (0.07), residues: 7332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.003 TRP N 377 HIS 0.010 0.001 HIS p 417 PHE 0.023 0.002 PHE r 43 TYR 0.026 0.001 TYR I 15 ARG 0.003 0.000 ARG J 511 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1350 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1085 time to evaluate : 10.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 459 GLN cc_start: 0.9048 (OUTLIER) cc_final: 0.8775 (pt0) REVERT: C 1 MET cc_start: 0.7446 (tmm) cc_final: 0.6921 (tmm) REVERT: C 214 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8037 (tp30) REVERT: C 217 GLU cc_start: 0.7556 (pp20) cc_final: 0.6895 (pp20) REVERT: D 66 LYS cc_start: 0.7135 (ptmt) cc_final: 0.6442 (ptmt) REVERT: D 102 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8220 (mmtt) REVERT: D 155 LYS cc_start: 0.7768 (mtpp) cc_final: 0.7371 (mtmt) REVERT: D 201 GLN cc_start: 0.7447 (tp40) cc_final: 0.7146 (tm-30) REVERT: D 253 MET cc_start: 0.6292 (mmm) cc_final: 0.5715 (tmm) REVERT: F 449 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9170 (mm) REVERT: G 1 MET cc_start: 0.7600 (tmm) cc_final: 0.7193 (tmm) REVERT: G 47 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7097 (tp30) REVERT: G 108 ASP cc_start: 0.7650 (t0) cc_final: 0.7442 (t0) REVERT: G 214 GLU cc_start: 0.8141 (mt-10) cc_final: 0.7795 (pt0) REVERT: H 66 LYS cc_start: 0.7106 (ptmt) cc_final: 0.6388 (ptmt) REVERT: H 102 LYS cc_start: 0.8460 (mtmm) cc_final: 0.8177 (mmtt) REVERT: H 155 LYS cc_start: 0.7829 (mtpp) cc_final: 0.7404 (mtmt) REVERT: H 201 GLN cc_start: 0.7381 (tp40) cc_final: 0.7113 (tm-30) REVERT: H 208 LEU cc_start: 0.7611 (mt) cc_final: 0.7308 (mt) REVERT: H 209 LEU cc_start: 0.8358 (tp) cc_final: 0.8115 (mm) REVERT: H 242 MET cc_start: 0.6634 (mtm) cc_final: 0.6409 (mtm) REVERT: H 253 MET cc_start: 0.6511 (mmm) cc_final: 0.6284 (mmm) REVERT: J 55 MET cc_start: 0.8842 (OUTLIER) cc_final: 0.8554 (mtm) REVERT: J 288 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8335 (ptmm) REVERT: J 315 MET cc_start: 0.7982 (tpp) cc_final: 0.7733 (tpp) REVERT: K 1 MET cc_start: 0.7588 (tmm) cc_final: 0.7069 (tmm) REVERT: K 214 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8079 (tp30) REVERT: K 217 GLU cc_start: 0.7624 (pp20) cc_final: 0.6749 (pp20) REVERT: K 218 GLU cc_start: 0.7683 (pt0) cc_final: 0.7412 (pt0) REVERT: L 60 GLN cc_start: 0.7078 (mt0) cc_final: 0.6780 (mt0) REVERT: L 102 LYS cc_start: 0.8488 (mtmm) cc_final: 0.8221 (mmtt) REVERT: L 192 ASN cc_start: 0.7465 (m-40) cc_final: 0.7035 (t0) REVERT: L 201 GLN cc_start: 0.7382 (tp40) cc_final: 0.6978 (tm-30) REVERT: L 253 MET cc_start: 0.6219 (mmm) cc_final: 0.5696 (mmm) REVERT: M 1 MET cc_start: 0.8123 (ptt) cc_final: 0.7577 (ptt) REVERT: N 333 GLN cc_start: 0.8358 (mt0) cc_final: 0.8146 (mt0) REVERT: O 1 MET cc_start: 0.7508 (tmm) cc_final: 0.6978 (tmm) REVERT: O 188 MET cc_start: 0.8433 (ttp) cc_final: 0.8133 (ttp) REVERT: P 124 ASN cc_start: 0.7812 (m-40) cc_final: 0.7566 (m110) REVERT: P 201 GLN cc_start: 0.7337 (tp40) cc_final: 0.7026 (tm-30) REVERT: P 208 LEU cc_start: 0.7612 (mt) cc_final: 0.7273 (mt) REVERT: P 209 LEU cc_start: 0.8291 (tp) cc_final: 0.8084 (mm) REVERT: P 227 GLU cc_start: 0.7621 (tm-30) cc_final: 0.7235 (tt0) REVERT: P 253 MET cc_start: 0.6405 (mmm) cc_final: 0.5751 (tmm) REVERT: R 336 ASP cc_start: 0.6363 (t0) cc_final: 0.5797 (t0) REVERT: S 1 MET cc_start: 0.7332 (tmm) cc_final: 0.6473 (ptp) REVERT: S 47 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.6984 (tp30) REVERT: S 108 ASP cc_start: 0.7763 (t0) cc_final: 0.7487 (t0) REVERT: T 253 MET cc_start: 0.6584 (mmm) cc_final: 0.6327 (mmm) REVERT: W 1 MET cc_start: 0.7635 (tmm) cc_final: 0.7240 (tmm) REVERT: W 169 LYS cc_start: 0.7524 (mttt) cc_final: 0.7182 (ptmm) REVERT: X 71 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7227 (mm-30) REVERT: X 102 LYS cc_start: 0.8577 (mtmm) cc_final: 0.8309 (mmtt) REVERT: X 201 GLN cc_start: 0.7395 (tp40) cc_final: 0.7181 (tm-30) REVERT: X 242 MET cc_start: 0.6606 (mtm) cc_final: 0.6395 (mtp) REVERT: X 253 MET cc_start: 0.6447 (mmm) cc_final: 0.5854 (tmm) REVERT: Y 1 MET cc_start: 0.8296 (OUTLIER) cc_final: 0.7774 (ptt) REVERT: Z 262 MET cc_start: 0.8320 (mmm) cc_final: 0.8070 (mmm) REVERT: a 1 MET cc_start: 0.7593 (tmm) cc_final: 0.7011 (tmm) REVERT: a 44 ASP cc_start: 0.7986 (t0) cc_final: 0.7770 (t70) REVERT: a 108 ASP cc_start: 0.7634 (t0) cc_final: 0.7336 (t0) REVERT: b 102 LYS cc_start: 0.8504 (mtmm) cc_final: 0.8201 (mmtt) REVERT: b 155 LYS cc_start: 0.7772 (mtpp) cc_final: 0.7295 (mtmt) REVERT: b 201 GLN cc_start: 0.7270 (tp40) cc_final: 0.7042 (tm-30) REVERT: b 208 LEU cc_start: 0.7410 (mt) cc_final: 0.7122 (mt) REVERT: b 209 LEU cc_start: 0.8226 (tp) cc_final: 0.7994 (mm) REVERT: b 253 MET cc_start: 0.6373 (mmm) cc_final: 0.6019 (mmm) REVERT: d 288 LYS cc_start: 0.8641 (pttp) cc_final: 0.8307 (ptmm) REVERT: d 317 MET cc_start: 0.8063 (mtm) cc_final: 0.7677 (mtm) REVERT: e 1 MET cc_start: 0.7440 (tmm) cc_final: 0.7140 (tmm) REVERT: e 47 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6511 (tp30) REVERT: e 96 ASP cc_start: 0.7149 (OUTLIER) cc_final: 0.6870 (m-30) REVERT: e 188 MET cc_start: 0.8566 (ttp) cc_final: 0.8245 (ttp) REVERT: f 66 LYS cc_start: 0.7227 (ptmt) cc_final: 0.6778 (tttp) REVERT: f 71 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7283 (mm-30) REVERT: f 102 LYS cc_start: 0.8571 (mtmm) cc_final: 0.8296 (mmtt) REVERT: f 124 ASN cc_start: 0.7984 (m-40) cc_final: 0.7751 (m110) REVERT: f 189 MET cc_start: 0.7904 (mtt) cc_final: 0.7617 (mtt) REVERT: f 201 GLN cc_start: 0.7555 (tp40) cc_final: 0.7189 (tm-30) REVERT: f 208 LEU cc_start: 0.7552 (mt) cc_final: 0.7243 (mt) REVERT: f 209 LEU cc_start: 0.8287 (tp) cc_final: 0.8054 (mm) REVERT: f 253 MET cc_start: 0.6391 (mmm) cc_final: 0.5656 (tmm) REVERT: g 1 MET cc_start: 0.8240 (OUTLIER) cc_final: 0.7699 (ptt) REVERT: h 92 LYS cc_start: 0.9099 (OUTLIER) cc_final: 0.8299 (mmmm) REVERT: h 288 LYS cc_start: 0.8633 (pttp) cc_final: 0.8396 (ptmm) REVERT: i 1 MET cc_start: 0.7635 (tmm) cc_final: 0.7406 (tmm) REVERT: i 108 ASP cc_start: 0.7535 (t0) cc_final: 0.7244 (t0) REVERT: i 188 MET cc_start: 0.8564 (ttp) cc_final: 0.8214 (ttp) REVERT: j 66 LYS cc_start: 0.7228 (tttt) cc_final: 0.6947 (ptmt) REVERT: j 102 LYS cc_start: 0.8630 (mtmm) cc_final: 0.8362 (mmtt) REVERT: j 208 LEU cc_start: 0.7515 (mt) cc_final: 0.7185 (mt) REVERT: j 253 MET cc_start: 0.6493 (mmm) cc_final: 0.5808 (tmm) REVERT: l 315 MET cc_start: 0.7953 (tpp) cc_final: 0.7675 (tpp) REVERT: l 317 MET cc_start: 0.8152 (mtm) cc_final: 0.7603 (mtm) REVERT: m 1 MET cc_start: 0.7600 (tmm) cc_final: 0.7287 (tmm) REVERT: m 108 ASP cc_start: 0.7765 (t0) cc_final: 0.7503 (t0) REVERT: m 214 GLU cc_start: 0.8317 (mt-10) cc_final: 0.8090 (pt0) REVERT: n 94 GLU cc_start: 0.7351 (mt-10) cc_final: 0.7142 (mt-10) REVERT: n 102 LYS cc_start: 0.8574 (mtmm) cc_final: 0.8293 (mmtt) REVERT: n 108 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7237 (tt0) REVERT: n 135 LEU cc_start: 0.7651 (OUTLIER) cc_final: 0.7360 (mm) REVERT: n 189 MET cc_start: 0.7953 (mtt) cc_final: 0.7738 (mtt) REVERT: n 201 GLN cc_start: 0.7340 (tp40) cc_final: 0.7117 (tm-30) REVERT: n 253 MET cc_start: 0.6353 (mmm) cc_final: 0.5590 (tmm) REVERT: p 92 LYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8472 (mmmm) REVERT: q 1 MET cc_start: 0.7486 (tmm) cc_final: 0.7136 (tmm) REVERT: r 102 LYS cc_start: 0.8573 (mtmm) cc_final: 0.8280 (mmtt) REVERT: r 175 LYS cc_start: 0.8451 (ttpt) cc_final: 0.8247 (mtpp) REVERT: r 208 LEU cc_start: 0.7408 (mt) cc_final: 0.7089 (mt) REVERT: r 209 LEU cc_start: 0.8344 (tp) cc_final: 0.8109 (mm) REVERT: r 253 MET cc_start: 0.6657 (mmm) cc_final: 0.5974 (tmm) REVERT: t 317 MET cc_start: 0.8142 (mtm) cc_final: 0.7853 (mtp) REVERT: t 326 LYS cc_start: 0.8758 (OUTLIER) cc_final: 0.8412 (mttt) REVERT: t 550 LYS cc_start: 0.8476 (mppt) cc_final: 0.7845 (mptp) REVERT: u 1 MET cc_start: 0.7342 (tmm) cc_final: 0.6922 (tmm) REVERT: u 188 MET cc_start: 0.8492 (ttp) cc_final: 0.8040 (ttp) REVERT: v 91 LEU cc_start: 0.7896 (mt) cc_final: 0.7629 (mp) REVERT: v 124 ASN cc_start: 0.7793 (m-40) cc_final: 0.7461 (m110) REVERT: v 135 LEU cc_start: 0.7393 (OUTLIER) cc_final: 0.7064 (mm) REVERT: v 201 GLN cc_start: 0.7290 (tp40) cc_final: 0.6979 (tm-30) REVERT: v 208 LEU cc_start: 0.7450 (mt) cc_final: 0.7044 (mt) REVERT: v 253 MET cc_start: 0.6447 (mmm) cc_final: 0.5894 (mmm) outliers start: 265 outliers final: 103 residues processed: 1310 average time/residue: 1.8698 time to fit residues: 3445.2596 Evaluate side-chains 1161 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1043 time to evaluate : 10.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 449 ILE Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 222 THR Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 56 SER Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 288 LYS Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 183 THR Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 200 SER Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 170 SER Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 362 ASP Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain R residue 83 LYS Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 47 GLU Chi-restraints excluded: chain S residue 183 THR Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain T residue 194 VAL Chi-restraints excluded: chain U residue 103 ASN Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 236 ASP Chi-restraints excluded: chain V residue 288 LYS Chi-restraints excluded: chain V residue 362 ASP Chi-restraints excluded: chain V residue 431 VAL Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 108 GLU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 56 SER Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 324 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain a residue 183 THR Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 34 LEU Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 47 GLU Chi-restraints excluded: chain e residue 96 ASP Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain h residue 289 VAL Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 183 THR Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain n residue 200 SER Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 190 SER Chi-restraints excluded: chain p residue 288 LYS Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 326 LYS Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 183 THR Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 105 LEU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1369 optimal weight: 0.5980 chunk 1042 optimal weight: 3.9990 chunk 719 optimal weight: 8.9990 chunk 153 optimal weight: 2.9990 chunk 661 optimal weight: 6.9990 chunk 930 optimal weight: 0.7980 chunk 1391 optimal weight: 40.0000 chunk 1473 optimal weight: 7.9990 chunk 726 optimal weight: 6.9990 chunk 1318 optimal weight: 5.9990 chunk 396 optimal weight: 3.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 496 GLN R 558 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 237 ASN ** d 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN ** j 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 GLN j 237 ASN n 60 GLN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.0875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 122232 Z= 0.224 Angle : 0.509 13.525 165024 Z= 0.260 Chirality : 0.042 0.253 18624 Planarity : 0.003 0.030 21468 Dihedral : 4.402 30.300 16472 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 1.89 % Allowed : 18.07 % Favored : 80.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.07), residues: 15396 helix: 2.31 (0.07), residues: 5136 sheet: 0.18 (0.09), residues: 2844 loop : -0.37 (0.07), residues: 7416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP l 437 HIS 0.005 0.001 HIS Z 417 PHE 0.021 0.001 PHE N 334 TYR 0.022 0.001 TYR k 15 ARG 0.002 0.000 ARG m 255 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1313 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 1068 time to evaluate : 10.131 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 459 GLN cc_start: 0.9016 (OUTLIER) cc_final: 0.8722 (pt0) REVERT: C 1 MET cc_start: 0.7434 (tmm) cc_final: 0.6836 (tmm) REVERT: C 58 MET cc_start: 0.8257 (mtt) cc_final: 0.7863 (mtp) REVERT: C 214 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8098 (tp30) REVERT: C 217 GLU cc_start: 0.7543 (pp20) cc_final: 0.6916 (pp20) REVERT: D 66 LYS cc_start: 0.7126 (ptmt) cc_final: 0.6440 (ptmt) REVERT: D 102 LYS cc_start: 0.8504 (mtmm) cc_final: 0.8216 (mmtt) REVERT: D 155 LYS cc_start: 0.7736 (mtpp) cc_final: 0.7344 (mtmt) REVERT: D 201 GLN cc_start: 0.7399 (tp40) cc_final: 0.7127 (tm-30) REVERT: D 253 MET cc_start: 0.6279 (mmm) cc_final: 0.5648 (tmm) REVERT: G 1 MET cc_start: 0.7567 (tmm) cc_final: 0.7119 (tmm) REVERT: G 108 ASP cc_start: 0.7643 (t0) cc_final: 0.7435 (t0) REVERT: G 214 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7892 (pt0) REVERT: H 66 LYS cc_start: 0.7064 (ptmt) cc_final: 0.6348 (ptmt) REVERT: H 102 LYS cc_start: 0.8436 (mtmm) cc_final: 0.8146 (mmtt) REVERT: H 155 LYS cc_start: 0.7774 (mtpp) cc_final: 0.7360 (mtmt) REVERT: H 201 GLN cc_start: 0.7437 (tp40) cc_final: 0.7152 (tm-30) REVERT: H 208 LEU cc_start: 0.7633 (mt) cc_final: 0.7286 (mt) REVERT: H 209 LEU cc_start: 0.8354 (tp) cc_final: 0.8119 (mm) REVERT: H 242 MET cc_start: 0.6641 (mtm) cc_final: 0.6431 (mtm) REVERT: H 253 MET cc_start: 0.6529 (mmm) cc_final: 0.6305 (mmm) REVERT: J 288 LYS cc_start: 0.8635 (OUTLIER) cc_final: 0.8391 (ptmm) REVERT: J 315 MET cc_start: 0.7969 (tpp) cc_final: 0.7752 (tpp) REVERT: K 1 MET cc_start: 0.7541 (tmm) cc_final: 0.6946 (tmm) REVERT: K 214 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8046 (tp30) REVERT: K 217 GLU cc_start: 0.7651 (pp20) cc_final: 0.6814 (pp20) REVERT: K 218 GLU cc_start: 0.7663 (pt0) cc_final: 0.7393 (pt0) REVERT: L 60 GLN cc_start: 0.7139 (mt0) cc_final: 0.6845 (mt0) REVERT: L 118 MET cc_start: 0.7285 (ttp) cc_final: 0.7058 (tpp) REVERT: L 155 LYS cc_start: 0.7786 (mtpp) cc_final: 0.7406 (mtmt) REVERT: L 192 ASN cc_start: 0.7458 (m-40) cc_final: 0.7089 (t0) REVERT: L 201 GLN cc_start: 0.7344 (tp40) cc_final: 0.6931 (tm-30) REVERT: L 253 MET cc_start: 0.6297 (mmm) cc_final: 0.5766 (mmm) REVERT: M 1 MET cc_start: 0.7917 (ptt) cc_final: 0.7284 (ptt) REVERT: O 1 MET cc_start: 0.7461 (tmm) cc_final: 0.6901 (tmm) REVERT: O 188 MET cc_start: 0.8421 (ttp) cc_final: 0.8143 (ttp) REVERT: P 124 ASN cc_start: 0.7806 (m-40) cc_final: 0.7554 (m110) REVERT: P 201 GLN cc_start: 0.7339 (tp40) cc_final: 0.7020 (tm-30) REVERT: P 208 LEU cc_start: 0.7549 (mt) cc_final: 0.7158 (mt) REVERT: P 209 LEU cc_start: 0.8253 (tp) cc_final: 0.8050 (mm) REVERT: P 253 MET cc_start: 0.6390 (mmm) cc_final: 0.5683 (tmm) REVERT: R 336 ASP cc_start: 0.6302 (t0) cc_final: 0.5788 (t0) REVERT: S 1 MET cc_start: 0.7263 (tmm) cc_final: 0.6347 (ptp) REVERT: S 108 ASP cc_start: 0.7771 (t0) cc_final: 0.7499 (t0) REVERT: T 208 LEU cc_start: 0.7431 (mt) cc_final: 0.7082 (mt) REVERT: T 253 MET cc_start: 0.6602 (mmm) cc_final: 0.6343 (mmm) REVERT: U 25 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7257 (mp0) REVERT: W 1 MET cc_start: 0.7619 (tmm) cc_final: 0.7103 (tmm) REVERT: W 169 LYS cc_start: 0.7526 (mttt) cc_final: 0.7184 (ptmm) REVERT: X 71 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7198 (mm-30) REVERT: X 102 LYS cc_start: 0.8575 (mtmm) cc_final: 0.8298 (mmtt) REVERT: X 201 GLN cc_start: 0.7405 (tp40) cc_final: 0.7202 (tm-30) REVERT: X 208 LEU cc_start: 0.7431 (mt) cc_final: 0.7214 (mt) REVERT: X 227 GLU cc_start: 0.7894 (pp20) cc_final: 0.7657 (mt-10) REVERT: X 253 MET cc_start: 0.6455 (mmm) cc_final: 0.5776 (tmm) REVERT: Y 1 MET cc_start: 0.8215 (OUTLIER) cc_final: 0.7869 (ptt) REVERT: Y 25 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7119 (mp0) REVERT: Z 262 MET cc_start: 0.8272 (mmm) cc_final: 0.8030 (mmm) REVERT: a 1 MET cc_start: 0.7557 (tmm) cc_final: 0.6904 (tmm) REVERT: a 44 ASP cc_start: 0.7955 (t0) cc_final: 0.7730 (t70) REVERT: a 58 MET cc_start: 0.7798 (mtp) cc_final: 0.7540 (mtp) REVERT: a 108 ASP cc_start: 0.7579 (t0) cc_final: 0.7302 (t0) REVERT: b 102 LYS cc_start: 0.8503 (mtmm) cc_final: 0.8202 (mmtt) REVERT: b 155 LYS cc_start: 0.7786 (mtpp) cc_final: 0.7313 (mtmt) REVERT: b 208 LEU cc_start: 0.7522 (mt) cc_final: 0.7233 (mt) REVERT: b 209 LEU cc_start: 0.8238 (tp) cc_final: 0.8012 (mm) REVERT: b 253 MET cc_start: 0.6428 (mmm) cc_final: 0.5966 (mmm) REVERT: d 288 LYS cc_start: 0.8600 (pttp) cc_final: 0.8301 (ptmm) REVERT: d 317 MET cc_start: 0.7945 (mtm) cc_final: 0.7493 (mtm) REVERT: e 1 MET cc_start: 0.7453 (tmm) cc_final: 0.6967 (tmm) REVERT: e 96 ASP cc_start: 0.7100 (OUTLIER) cc_final: 0.6810 (m-30) REVERT: e 188 MET cc_start: 0.8550 (ttp) cc_final: 0.8239 (ttp) REVERT: f 66 LYS cc_start: 0.7181 (ptmt) cc_final: 0.6713 (tttp) REVERT: f 71 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7326 (mm-30) REVERT: f 102 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8274 (mmtt) REVERT: f 124 ASN cc_start: 0.7977 (m-40) cc_final: 0.7760 (m110) REVERT: f 189 MET cc_start: 0.7936 (mtt) cc_final: 0.7641 (mtt) REVERT: f 201 GLN cc_start: 0.7537 (tp40) cc_final: 0.7179 (tm-30) REVERT: f 208 LEU cc_start: 0.7551 (mt) cc_final: 0.7217 (mt) REVERT: f 209 LEU cc_start: 0.8271 (tp) cc_final: 0.8032 (mm) REVERT: f 253 MET cc_start: 0.6241 (mmm) cc_final: 0.5495 (tmm) REVERT: g 137 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.7559 (mtp85) REVERT: i 1 MET cc_start: 0.7621 (tmm) cc_final: 0.7107 (tmm) REVERT: i 108 ASP cc_start: 0.7522 (t0) cc_final: 0.7216 (t0) REVERT: i 188 MET cc_start: 0.8530 (ttp) cc_final: 0.8170 (ttp) REVERT: j 66 LYS cc_start: 0.7243 (tttt) cc_final: 0.6960 (ptmt) REVERT: j 102 LYS cc_start: 0.8629 (mtmm) cc_final: 0.8367 (mmtt) REVERT: j 208 LEU cc_start: 0.7466 (mt) cc_final: 0.7106 (mt) REVERT: j 253 MET cc_start: 0.6513 (mmm) cc_final: 0.5727 (tmm) REVERT: l 315 MET cc_start: 0.7960 (tpp) cc_final: 0.7748 (tpp) REVERT: l 317 MET cc_start: 0.8094 (mtm) cc_final: 0.7577 (mtm) REVERT: m 1 MET cc_start: 0.7595 (tmm) cc_final: 0.7062 (tmm) REVERT: m 108 ASP cc_start: 0.7769 (t0) cc_final: 0.7504 (t0) REVERT: m 214 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7901 (pt0) REVERT: n 91 LEU cc_start: 0.8273 (mp) cc_final: 0.7974 (mm) REVERT: n 94 GLU cc_start: 0.7351 (mt-10) cc_final: 0.6979 (mt-10) REVERT: n 102 LYS cc_start: 0.8569 (mtmm) cc_final: 0.8297 (mmtt) REVERT: n 108 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7240 (tt0) REVERT: n 135 LEU cc_start: 0.7604 (OUTLIER) cc_final: 0.7335 (mm) REVERT: n 189 MET cc_start: 0.7912 (mtt) cc_final: 0.7683 (mtt) REVERT: n 201 GLN cc_start: 0.7307 (tp40) cc_final: 0.7071 (tm-30) REVERT: n 227 GLU cc_start: 0.7515 (tm-30) cc_final: 0.7117 (tt0) REVERT: n 253 MET cc_start: 0.6292 (mmm) cc_final: 0.5492 (tmm) REVERT: o 1 MET cc_start: 0.8106 (OUTLIER) cc_final: 0.7802 (ptt) REVERT: p 449 ILE cc_start: 0.9397 (OUTLIER) cc_final: 0.8871 (mm) REVERT: p 459 GLN cc_start: 0.9037 (OUTLIER) cc_final: 0.8731 (pt0) REVERT: q 1 MET cc_start: 0.7455 (tmm) cc_final: 0.7115 (tmm) REVERT: r 91 LEU cc_start: 0.7943 (mm) cc_final: 0.7684 (mp) REVERT: r 102 LYS cc_start: 0.8583 (mtmm) cc_final: 0.8284 (mmtt) REVERT: r 208 LEU cc_start: 0.7451 (mt) cc_final: 0.7112 (mt) REVERT: r 209 LEU cc_start: 0.8339 (tp) cc_final: 0.8110 (mm) REVERT: r 227 GLU cc_start: 0.7755 (pp20) cc_final: 0.7506 (mt-10) REVERT: r 253 MET cc_start: 0.6582 (mmm) cc_final: 0.5846 (tmm) REVERT: t 317 MET cc_start: 0.8044 (mtm) cc_final: 0.7759 (mtp) REVERT: t 550 LYS cc_start: 0.8447 (mppt) cc_final: 0.7777 (mptp) REVERT: u 1 MET cc_start: 0.7304 (tmm) cc_final: 0.6813 (tmm) REVERT: u 108 ASP cc_start: 0.7552 (t0) cc_final: 0.7348 (t0) REVERT: u 188 MET cc_start: 0.8464 (ttp) cc_final: 0.8018 (ttp) REVERT: u 218 GLU cc_start: 0.7502 (pt0) cc_final: 0.7280 (pt0) REVERT: v 91 LEU cc_start: 0.7939 (mt) cc_final: 0.7576 (mp) REVERT: v 124 ASN cc_start: 0.7749 (m-40) cc_final: 0.7417 (m110) REVERT: v 135 LEU cc_start: 0.7410 (OUTLIER) cc_final: 0.7087 (mm) REVERT: v 201 GLN cc_start: 0.7233 (tp40) cc_final: 0.6945 (tm-30) REVERT: v 208 LEU cc_start: 0.7503 (mt) cc_final: 0.7132 (mt) REVERT: v 227 GLU cc_start: 0.7753 (pp20) cc_final: 0.7493 (tt0) REVERT: v 253 MET cc_start: 0.6315 (mmm) cc_final: 0.5746 (tmm) outliers start: 245 outliers final: 99 residues processed: 1273 average time/residue: 1.8396 time to fit residues: 3292.7775 Evaluate side-chains 1142 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1031 time to evaluate : 9.941 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 288 LYS Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 183 THR Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 198 LEU Chi-restraints excluded: chain O residue 222 VAL Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 141 LEU Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 12 MET Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 194 VAL Chi-restraints excluded: chain U residue 25 GLU Chi-restraints excluded: chain U residue 103 ASN Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 236 ASP Chi-restraints excluded: chain V residue 362 ASP Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 108 GLU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Z residue 56 SER Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 96 ASP Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 183 THR Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 136 GLN Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain n residue 222 THR Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 190 SER Chi-restraints excluded: chain p residue 318 LEU Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 449 ILE Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 51 SER Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain r residue 222 THR Chi-restraints excluded: chain s residue 25 GLU Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain v residue 43 PHE Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1226 optimal weight: 20.0000 chunk 836 optimal weight: 3.9990 chunk 21 optimal weight: 4.9990 chunk 1096 optimal weight: 5.9990 chunk 607 optimal weight: 0.4980 chunk 1257 optimal weight: 10.0000 chunk 1018 optimal weight: 2.9990 chunk 1 optimal weight: 4.9990 chunk 752 optimal weight: 0.5980 chunk 1322 optimal weight: 6.9990 chunk 371 optimal weight: 0.0870 overall best weight: 1.6362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 60 ASN N 333 GLN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN Z 60 ASN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 237 ASN ** d 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN ** j 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 237 ASN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.1019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 122232 Z= 0.179 Angle : 0.493 13.199 165024 Z= 0.250 Chirality : 0.041 0.271 18624 Planarity : 0.003 0.030 21468 Dihedral : 4.232 29.923 16471 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 1.96 % Allowed : 18.10 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.03 (0.07), residues: 15396 helix: 2.39 (0.07), residues: 5136 sheet: 0.21 (0.10), residues: 2844 loop : -0.32 (0.07), residues: 7416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP l 437 HIS 0.005 0.001 HIS p 481 PHE 0.031 0.001 PHE X 43 TYR 0.020 0.001 TYR f 72 ARG 0.002 0.000 ARG Q 137 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1367 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 1112 time to evaluate : 10.178 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8505 (OUTLIER) cc_final: 0.7585 (mtp85) REVERT: B 459 GLN cc_start: 0.8999 (OUTLIER) cc_final: 0.8697 (pt0) REVERT: C 1 MET cc_start: 0.7439 (tmm) cc_final: 0.6812 (tmm) REVERT: C 214 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8076 (tp30) REVERT: C 217 GLU cc_start: 0.7513 (pp20) cc_final: 0.6983 (pp20) REVERT: C 218 GLU cc_start: 0.7742 (pt0) cc_final: 0.7263 (pt0) REVERT: D 66 LYS cc_start: 0.7105 (ptmt) cc_final: 0.6425 (ptmt) REVERT: D 102 LYS cc_start: 0.8512 (mtmm) cc_final: 0.8226 (mmtt) REVERT: D 155 LYS cc_start: 0.7732 (mtpp) cc_final: 0.7340 (mtmt) REVERT: D 201 GLN cc_start: 0.7349 (tp40) cc_final: 0.7108 (tm-30) REVERT: D 253 MET cc_start: 0.6419 (mmm) cc_final: 0.5753 (tmm) REVERT: G 1 MET cc_start: 0.7562 (tmm) cc_final: 0.7112 (tmm) REVERT: G 108 ASP cc_start: 0.7636 (t0) cc_final: 0.7428 (t0) REVERT: G 214 GLU cc_start: 0.8128 (mt-10) cc_final: 0.7789 (pt0) REVERT: H 66 LYS cc_start: 0.7073 (ptmt) cc_final: 0.6371 (ptmt) REVERT: H 102 LYS cc_start: 0.8444 (mtmm) cc_final: 0.8151 (mmtt) REVERT: H 155 LYS cc_start: 0.7767 (mtpp) cc_final: 0.7359 (mtmt) REVERT: H 201 GLN cc_start: 0.7416 (tp40) cc_final: 0.7154 (tm-30) REVERT: H 208 LEU cc_start: 0.7652 (mt) cc_final: 0.7318 (mt) REVERT: H 209 LEU cc_start: 0.8380 (tp) cc_final: 0.8147 (mm) REVERT: H 253 MET cc_start: 0.6458 (mmm) cc_final: 0.6249 (mmm) REVERT: J 288 LYS cc_start: 0.8635 (ttpp) cc_final: 0.8402 (ptmm) REVERT: K 1 MET cc_start: 0.7522 (tmm) cc_final: 0.6900 (tmm) REVERT: K 44 ASP cc_start: 0.7321 (t70) cc_final: 0.7074 (t70) REVERT: K 108 ASP cc_start: 0.7648 (t0) cc_final: 0.7419 (t0) REVERT: K 214 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8037 (tp30) REVERT: K 217 GLU cc_start: 0.7632 (pp20) cc_final: 0.6818 (pp20) REVERT: K 218 GLU cc_start: 0.7595 (pt0) cc_final: 0.7337 (pt0) REVERT: L 60 GLN cc_start: 0.7118 (mt0) cc_final: 0.6858 (mt0) REVERT: L 102 LYS cc_start: 0.8534 (mtmm) cc_final: 0.8231 (mmtt) REVERT: L 155 LYS cc_start: 0.7796 (mtpp) cc_final: 0.7388 (mtmt) REVERT: L 192 ASN cc_start: 0.7465 (m-40) cc_final: 0.7062 (t0) REVERT: L 201 GLN cc_start: 0.7318 (tp40) cc_final: 0.6923 (tm-30) REVERT: L 208 LEU cc_start: 0.7332 (mt) cc_final: 0.7014 (mt) REVERT: L 253 MET cc_start: 0.6238 (mmm) cc_final: 0.5718 (mmm) REVERT: M 1 MET cc_start: 0.7816 (ptt) cc_final: 0.7118 (ptt) REVERT: O 1 MET cc_start: 0.7408 (tmm) cc_final: 0.6850 (tmm) REVERT: O 108 ASP cc_start: 0.7073 (t0) cc_final: 0.6869 (t0) REVERT: O 188 MET cc_start: 0.8414 (ttp) cc_final: 0.8145 (ttp) REVERT: P 124 ASN cc_start: 0.7802 (m-40) cc_final: 0.7547 (m110) REVERT: P 201 GLN cc_start: 0.7330 (tp40) cc_final: 0.7018 (tm-30) REVERT: P 208 LEU cc_start: 0.7568 (mt) cc_final: 0.7151 (mt) REVERT: P 227 GLU cc_start: 0.7499 (tm-30) cc_final: 0.7210 (tt0) REVERT: P 253 MET cc_start: 0.6400 (mmm) cc_final: 0.5682 (tmm) REVERT: R 336 ASP cc_start: 0.6225 (t0) cc_final: 0.5705 (t0) REVERT: R 366 MET cc_start: 0.7652 (mtp) cc_final: 0.7318 (mpp) REVERT: S 1 MET cc_start: 0.7269 (tmm) cc_final: 0.6344 (ptp) REVERT: S 108 ASP cc_start: 0.7760 (t0) cc_final: 0.7493 (t0) REVERT: T 208 LEU cc_start: 0.7518 (mt) cc_final: 0.7114 (mt) REVERT: U 25 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.7255 (mp0) REVERT: V 191 MET cc_start: 0.9044 (OUTLIER) cc_final: 0.8600 (ttp) REVERT: W 1 MET cc_start: 0.7609 (tmm) cc_final: 0.7051 (tmm) REVERT: W 169 LYS cc_start: 0.7509 (mttt) cc_final: 0.7175 (ptmm) REVERT: X 71 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7222 (mm-30) REVERT: X 102 LYS cc_start: 0.8571 (mtmm) cc_final: 0.8297 (mmtt) REVERT: X 201 GLN cc_start: 0.7441 (tp40) cc_final: 0.7203 (tm-30) REVERT: X 208 LEU cc_start: 0.7471 (mt) cc_final: 0.7181 (mt) REVERT: Y 1 MET cc_start: 0.8100 (OUTLIER) cc_final: 0.7720 (ptt) REVERT: Z 262 MET cc_start: 0.8277 (mmm) cc_final: 0.8047 (mmm) REVERT: Z 550 LYS cc_start: 0.8473 (mppt) cc_final: 0.8103 (mmtm) REVERT: a 1 MET cc_start: 0.7539 (tmm) cc_final: 0.6909 (tmm) REVERT: a 44 ASP cc_start: 0.7870 (t0) cc_final: 0.7626 (t70) REVERT: a 58 MET cc_start: 0.7787 (OUTLIER) cc_final: 0.7581 (mtp) REVERT: a 108 ASP cc_start: 0.7574 (t0) cc_final: 0.7258 (t0) REVERT: b 102 LYS cc_start: 0.8503 (mtmm) cc_final: 0.8198 (mmtt) REVERT: b 155 LYS cc_start: 0.7774 (mtpp) cc_final: 0.7298 (mtmt) REVERT: b 208 LEU cc_start: 0.7483 (mt) cc_final: 0.7157 (mt) REVERT: b 209 LEU cc_start: 0.8207 (tp) cc_final: 0.7988 (mm) REVERT: d 288 LYS cc_start: 0.8598 (pttp) cc_final: 0.8290 (ptmm) REVERT: d 317 MET cc_start: 0.7943 (mtm) cc_final: 0.7397 (mtm) REVERT: e 1 MET cc_start: 0.7462 (tmm) cc_final: 0.6975 (tmm) REVERT: e 188 MET cc_start: 0.8516 (ttp) cc_final: 0.8227 (ttp) REVERT: f 66 LYS cc_start: 0.7147 (ptmt) cc_final: 0.6643 (ttpp) REVERT: f 71 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7275 (mm-30) REVERT: f 91 LEU cc_start: 0.8240 (mt) cc_final: 0.8019 (mt) REVERT: f 102 LYS cc_start: 0.8558 (mtmm) cc_final: 0.8273 (mmtt) REVERT: f 124 ASN cc_start: 0.7976 (m-40) cc_final: 0.7776 (m110) REVERT: f 155 LYS cc_start: 0.7636 (mtpp) cc_final: 0.7253 (mtmm) REVERT: f 189 MET cc_start: 0.7958 (mtt) cc_final: 0.7648 (mtt) REVERT: f 201 GLN cc_start: 0.7536 (tp40) cc_final: 0.7195 (tm-30) REVERT: f 208 LEU cc_start: 0.7573 (mt) cc_final: 0.7215 (mt) REVERT: f 209 LEU cc_start: 0.8252 (tp) cc_final: 0.8052 (mm) REVERT: f 253 MET cc_start: 0.6282 (mmm) cc_final: 0.5497 (tmm) REVERT: g 137 ARG cc_start: 0.8565 (OUTLIER) cc_final: 0.7617 (mtp85) REVERT: h 92 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8314 (mmmm) REVERT: h 288 LYS cc_start: 0.8586 (pttp) cc_final: 0.8330 (mtmm) REVERT: h 555 LYS cc_start: 0.8764 (mmpt) cc_final: 0.8526 (mmtt) REVERT: i 1 MET cc_start: 0.7614 (tmm) cc_final: 0.7098 (tmm) REVERT: i 108 ASP cc_start: 0.7521 (t0) cc_final: 0.7213 (t0) REVERT: i 188 MET cc_start: 0.8419 (ttp) cc_final: 0.8035 (ttp) REVERT: j 60 GLN cc_start: 0.7147 (mm-40) cc_final: 0.6931 (mt0) REVERT: j 66 LYS cc_start: 0.7235 (tttt) cc_final: 0.6957 (ptmt) REVERT: j 102 LYS cc_start: 0.8617 (mtmm) cc_final: 0.8354 (mmtt) REVERT: j 152 GLN cc_start: 0.8005 (tt0) cc_final: 0.7702 (mt0) REVERT: j 205 GLN cc_start: 0.7444 (mm-40) cc_final: 0.7071 (mm-40) REVERT: j 208 LEU cc_start: 0.7449 (mt) cc_final: 0.7007 (mt) REVERT: l 315 MET cc_start: 0.7944 (tpp) cc_final: 0.7602 (tpp) REVERT: l 317 MET cc_start: 0.8043 (mtm) cc_final: 0.7598 (mtm) REVERT: l 333 GLN cc_start: 0.8671 (mt0) cc_final: 0.8441 (mt0) REVERT: m 1 MET cc_start: 0.7564 (tmm) cc_final: 0.7002 (tmm) REVERT: m 58 MET cc_start: 0.7368 (mtp) cc_final: 0.7168 (mtt) REVERT: m 108 ASP cc_start: 0.7771 (t0) cc_final: 0.7498 (t0) REVERT: m 214 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7942 (pt0) REVERT: n 91 LEU cc_start: 0.8278 (mp) cc_final: 0.8018 (mm) REVERT: n 94 GLU cc_start: 0.7293 (mt-10) cc_final: 0.6960 (mt-10) REVERT: n 102 LYS cc_start: 0.8567 (mtmm) cc_final: 0.8297 (mmtt) REVERT: n 108 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7263 (tt0) REVERT: n 118 MET cc_start: 0.7329 (ttp) cc_final: 0.7128 (tpp) REVERT: n 135 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7274 (mm) REVERT: n 189 MET cc_start: 0.7960 (mtt) cc_final: 0.7722 (mtt) REVERT: n 249 SER cc_start: 0.6393 (p) cc_final: 0.6151 (m) REVERT: o 1 MET cc_start: 0.7970 (OUTLIER) cc_final: 0.7637 (ptt) REVERT: p 92 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8290 (mmmm) REVERT: p 336 ASP cc_start: 0.6558 (t0) cc_final: 0.6353 (t0) REVERT: p 459 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8699 (pt0) REVERT: q 1 MET cc_start: 0.7469 (tmm) cc_final: 0.7135 (tmm) REVERT: r 102 LYS cc_start: 0.8578 (mtmm) cc_final: 0.8283 (mmtt) REVERT: r 208 LEU cc_start: 0.7466 (mt) cc_final: 0.7132 (mt) REVERT: r 209 LEU cc_start: 0.8320 (tp) cc_final: 0.8094 (mm) REVERT: t 317 MET cc_start: 0.8063 (mtm) cc_final: 0.7790 (mtp) REVERT: u 1 MET cc_start: 0.7328 (tmm) cc_final: 0.6844 (tmm) REVERT: u 108 ASP cc_start: 0.7534 (t0) cc_final: 0.7320 (t0) REVERT: u 188 MET cc_start: 0.8469 (ttp) cc_final: 0.8017 (ttp) REVERT: v 91 LEU cc_start: 0.7941 (mt) cc_final: 0.7598 (mp) REVERT: v 102 LYS cc_start: 0.8486 (mtmm) cc_final: 0.8195 (mmtt) REVERT: v 124 ASN cc_start: 0.7774 (m-40) cc_final: 0.7451 (m110) REVERT: v 135 LEU cc_start: 0.7367 (OUTLIER) cc_final: 0.7048 (mm) REVERT: v 201 GLN cc_start: 0.7220 (tp40) cc_final: 0.6936 (tm-30) REVERT: v 208 LEU cc_start: 0.7460 (mt) cc_final: 0.7068 (mt) REVERT: v 227 GLU cc_start: 0.7786 (pp20) cc_final: 0.7539 (tm-30) REVERT: v 253 MET cc_start: 0.6409 (mmm) cc_final: 0.5715 (tmm) outliers start: 255 outliers final: 102 residues processed: 1322 average time/residue: 1.8141 time to fit residues: 3381.4174 Evaluate side-chains 1172 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1057 time to evaluate : 9.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 141 LEU Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain N residue 60 ASN Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 222 VAL Chi-restraints excluded: chain P residue 43 PHE Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 12 MET Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain T residue 194 VAL Chi-restraints excluded: chain U residue 25 GLU Chi-restraints excluded: chain U residue 68 ASP Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 191 MET Chi-restraints excluded: chain V residue 289 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 108 GLU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain a residue 58 MET Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 34 LEU Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 45 LEU Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain h residue 289 VAL Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain h residue 488 ASP Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain j residue 222 THR Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 318 LEU Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 51 SER Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain r residue 222 THR Chi-restraints excluded: chain s residue 25 GLU Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 43 PHE Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 495 optimal weight: 40.0000 chunk 1326 optimal weight: 20.0000 chunk 291 optimal weight: 0.1980 chunk 864 optimal weight: 7.9990 chunk 363 optimal weight: 30.0000 chunk 1474 optimal weight: 9.9990 chunk 1224 optimal weight: 9.9990 chunk 682 optimal weight: 0.8980 chunk 122 optimal weight: 2.9990 chunk 487 optimal weight: 40.0000 chunk 774 optimal weight: 9.9990 overall best weight: 4.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 201 GLN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN Z 60 ASN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 512 GLN b 237 ASN ** d 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN ** j 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 237 ASN j 243 GLN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8425 moved from start: 0.0944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 122232 Z= 0.341 Angle : 0.540 13.841 165024 Z= 0.276 Chirality : 0.044 0.281 18624 Planarity : 0.003 0.055 21468 Dihedral : 4.354 24.571 16469 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 1.94 % Allowed : 18.44 % Favored : 79.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.01 (0.07), residues: 15396 helix: 2.22 (0.07), residues: 5208 sheet: 0.32 (0.10), residues: 2844 loop : -0.29 (0.07), residues: 7344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 377 HIS 0.008 0.001 HIS p 417 PHE 0.022 0.001 PHE l 334 TYR 0.023 0.001 TYR I 15 ARG 0.010 0.000 ARG K 255 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1312 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1060 time to evaluate : 10.103 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.7609 (mtp85) REVERT: B 459 GLN cc_start: 0.9025 (OUTLIER) cc_final: 0.8740 (pt0) REVERT: C 1 MET cc_start: 0.7440 (tmm) cc_final: 0.6831 (tmm) REVERT: C 214 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8073 (tp30) REVERT: C 217 GLU cc_start: 0.7530 (pp20) cc_final: 0.6990 (pp20) REVERT: C 218 GLU cc_start: 0.7727 (pt0) cc_final: 0.7295 (pt0) REVERT: D 66 LYS cc_start: 0.7093 (ptmt) cc_final: 0.6414 (ptmt) REVERT: D 102 LYS cc_start: 0.8527 (mtmm) cc_final: 0.8235 (mmtt) REVERT: D 155 LYS cc_start: 0.7737 (mtpp) cc_final: 0.7342 (mtmt) REVERT: D 201 GLN cc_start: 0.7356 (tp40) cc_final: 0.7119 (tm-30) REVERT: D 253 MET cc_start: 0.6381 (mmm) cc_final: 0.5682 (tmm) REVERT: G 1 MET cc_start: 0.7573 (tmm) cc_final: 0.7128 (tmm) REVERT: G 108 ASP cc_start: 0.7635 (t0) cc_final: 0.7401 (t0) REVERT: G 214 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7808 (pt0) REVERT: H 66 LYS cc_start: 0.7055 (ptmt) cc_final: 0.6356 (ptmt) REVERT: H 102 LYS cc_start: 0.8425 (mtmm) cc_final: 0.8143 (mmtt) REVERT: H 155 LYS cc_start: 0.7766 (mtpp) cc_final: 0.7353 (mtmt) REVERT: H 201 GLN cc_start: 0.7385 (tp40) cc_final: 0.7127 (tm-30) REVERT: H 208 LEU cc_start: 0.7677 (mt) cc_final: 0.7339 (mt) REVERT: H 209 LEU cc_start: 0.8369 (tp) cc_final: 0.8137 (mm) REVERT: H 253 MET cc_start: 0.6478 (mmm) cc_final: 0.6249 (mmm) REVERT: J 288 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8416 (ptmm) REVERT: J 324 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8157 (mt) REVERT: K 1 MET cc_start: 0.7537 (tmm) cc_final: 0.6974 (tmm) REVERT: K 108 ASP cc_start: 0.7614 (t0) cc_final: 0.7379 (t0) REVERT: K 214 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8036 (tp30) REVERT: K 217 GLU cc_start: 0.7642 (pp20) cc_final: 0.6831 (pp20) REVERT: K 218 GLU cc_start: 0.7621 (pt0) cc_final: 0.7370 (pt0) REVERT: L 60 GLN cc_start: 0.7143 (mt0) cc_final: 0.6844 (mt0) REVERT: L 102 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8235 (mmtt) REVERT: L 155 LYS cc_start: 0.7793 (mtpp) cc_final: 0.7380 (mtmt) REVERT: L 192 ASN cc_start: 0.7459 (m-40) cc_final: 0.7052 (t0) REVERT: L 201 GLN cc_start: 0.7298 (tp40) cc_final: 0.6912 (tm-30) REVERT: L 208 LEU cc_start: 0.7322 (mt) cc_final: 0.7004 (mt) REVERT: L 253 MET cc_start: 0.6309 (mmm) cc_final: 0.5759 (mmm) REVERT: M 1 MET cc_start: 0.8035 (ptt) cc_final: 0.7358 (ptt) REVERT: O 1 MET cc_start: 0.7472 (tmm) cc_final: 0.6908 (tmm) REVERT: O 108 ASP cc_start: 0.7053 (t0) cc_final: 0.6852 (t0) REVERT: O 188 MET cc_start: 0.8387 (ttp) cc_final: 0.8109 (ttp) REVERT: P 124 ASN cc_start: 0.7806 (m-40) cc_final: 0.7553 (m110) REVERT: P 201 GLN cc_start: 0.7362 (tp40) cc_final: 0.7035 (tm-30) REVERT: P 208 LEU cc_start: 0.7515 (mt) cc_final: 0.7184 (mt) REVERT: P 227 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7206 (tt0) REVERT: P 253 MET cc_start: 0.6343 (mmm) cc_final: 0.5631 (tmm) REVERT: R 336 ASP cc_start: 0.6303 (t0) cc_final: 0.5824 (t0) REVERT: S 1 MET cc_start: 0.7327 (tmm) cc_final: 0.6466 (ptp) REVERT: S 96 ASP cc_start: 0.7145 (OUTLIER) cc_final: 0.6908 (m-30) REVERT: S 108 ASP cc_start: 0.7751 (t0) cc_final: 0.7481 (t0) REVERT: T 91 LEU cc_start: 0.7940 (mt) cc_final: 0.7628 (mt) REVERT: T 94 GLU cc_start: 0.7276 (mt-10) cc_final: 0.6979 (mt-10) REVERT: T 201 GLN cc_start: 0.6646 (OUTLIER) cc_final: 0.6402 (tp-100) REVERT: T 208 LEU cc_start: 0.7546 (mt) cc_final: 0.7260 (mt) REVERT: T 253 MET cc_start: 0.6501 (mmm) cc_final: 0.6246 (mmm) REVERT: U 25 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.7259 (mp0) REVERT: W 1 MET cc_start: 0.7626 (tmm) cc_final: 0.7108 (tmm) REVERT: W 169 LYS cc_start: 0.7529 (mttt) cc_final: 0.7189 (ptmm) REVERT: W 214 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.7114 (pm20) REVERT: X 71 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7262 (mm-30) REVERT: X 102 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8305 (mmtt) REVERT: X 201 GLN cc_start: 0.7447 (tp40) cc_final: 0.7220 (tm-30) REVERT: X 208 LEU cc_start: 0.7296 (mt) cc_final: 0.7048 (mt) REVERT: Y 1 MET cc_start: 0.8231 (OUTLIER) cc_final: 0.7814 (ptt) REVERT: Z 262 MET cc_start: 0.8303 (mmm) cc_final: 0.8066 (mmm) REVERT: Z 449 ILE cc_start: 0.9398 (OUTLIER) cc_final: 0.9075 (mm) REVERT: Z 550 LYS cc_start: 0.8489 (mppt) cc_final: 0.8120 (mmtm) REVERT: a 1 MET cc_start: 0.7555 (tmm) cc_final: 0.6935 (tmm) REVERT: a 44 ASP cc_start: 0.7883 (t0) cc_final: 0.7666 (t70) REVERT: a 108 ASP cc_start: 0.7605 (t0) cc_final: 0.7319 (t0) REVERT: b 102 LYS cc_start: 0.8498 (mtmm) cc_final: 0.8193 (mmtt) REVERT: b 155 LYS cc_start: 0.7782 (mtpp) cc_final: 0.7298 (mtmt) REVERT: b 208 LEU cc_start: 0.7524 (mt) cc_final: 0.7172 (mt) REVERT: b 209 LEU cc_start: 0.8202 (tp) cc_final: 0.7984 (mm) REVERT: b 253 MET cc_start: 0.6547 (mmm) cc_final: 0.5986 (mmm) REVERT: d 288 LYS cc_start: 0.8615 (pttp) cc_final: 0.8318 (ptmm) REVERT: d 317 MET cc_start: 0.7995 (mtm) cc_final: 0.7515 (mtm) REVERT: e 1 MET cc_start: 0.7472 (tmm) cc_final: 0.7021 (tmm) REVERT: e 188 MET cc_start: 0.8533 (ttp) cc_final: 0.8229 (ttp) REVERT: f 66 LYS cc_start: 0.7155 (ptmt) cc_final: 0.6686 (tttp) REVERT: f 71 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7266 (mm-30) REVERT: f 102 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8275 (mmtt) REVERT: f 124 ASN cc_start: 0.7982 (m-40) cc_final: 0.7766 (m110) REVERT: f 189 MET cc_start: 0.7963 (mtt) cc_final: 0.7647 (mtt) REVERT: f 201 GLN cc_start: 0.7531 (tp40) cc_final: 0.7192 (tm-30) REVERT: f 208 LEU cc_start: 0.7560 (mt) cc_final: 0.7181 (mt) REVERT: f 209 LEU cc_start: 0.8251 (tp) cc_final: 0.8048 (mm) REVERT: f 253 MET cc_start: 0.6257 (mmm) cc_final: 0.5458 (tmm) REVERT: g 1 MET cc_start: 0.8122 (OUTLIER) cc_final: 0.7340 (ptt) REVERT: g 137 ARG cc_start: 0.8597 (OUTLIER) cc_final: 0.7600 (mtp85) REVERT: h 92 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8321 (mmmm) REVERT: i 1 MET cc_start: 0.7629 (tmm) cc_final: 0.7399 (tmm) REVERT: i 108 ASP cc_start: 0.7511 (t0) cc_final: 0.7213 (t0) REVERT: i 188 MET cc_start: 0.8534 (ttp) cc_final: 0.8172 (ttp) REVERT: i 217 GLU cc_start: 0.7443 (pp20) cc_final: 0.7209 (pp20) REVERT: i 218 GLU cc_start: 0.7548 (pt0) cc_final: 0.7343 (pt0) REVERT: j 55 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7772 (tm-30) REVERT: j 66 LYS cc_start: 0.7233 (tttt) cc_final: 0.6958 (ptmt) REVERT: j 102 LYS cc_start: 0.8610 (mtmm) cc_final: 0.8345 (mmtt) REVERT: j 208 LEU cc_start: 0.7451 (mt) cc_final: 0.7032 (mt) REVERT: l 315 MET cc_start: 0.7970 (tpp) cc_final: 0.7718 (tpp) REVERT: l 317 MET cc_start: 0.8105 (mtm) cc_final: 0.7645 (mtm) REVERT: m 1 MET cc_start: 0.7580 (tmm) cc_final: 0.6987 (tmm) REVERT: m 58 MET cc_start: 0.7545 (mtp) cc_final: 0.7318 (mtp) REVERT: m 108 ASP cc_start: 0.7796 (t0) cc_final: 0.7523 (t0) REVERT: m 214 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7944 (pt0) REVERT: n 102 LYS cc_start: 0.8578 (mtmm) cc_final: 0.8309 (mmtt) REVERT: n 108 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7247 (tt0) REVERT: n 135 LEU cc_start: 0.7505 (OUTLIER) cc_final: 0.7230 (mm) REVERT: n 189 MET cc_start: 0.7973 (mtt) cc_final: 0.7718 (mtt) REVERT: n 249 SER cc_start: 0.6414 (p) cc_final: 0.6164 (m) REVERT: o 1 MET cc_start: 0.8108 (ptt) cc_final: 0.7808 (ptt) REVERT: p 92 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8278 (mmmm) REVERT: p 449 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.8891 (mm) REVERT: p 459 GLN cc_start: 0.9043 (OUTLIER) cc_final: 0.8755 (pt0) REVERT: q 1 MET cc_start: 0.7485 (tmm) cc_final: 0.7141 (tmm) REVERT: r 102 LYS cc_start: 0.8579 (mtmm) cc_final: 0.8298 (mmtt) REVERT: r 208 LEU cc_start: 0.7491 (mt) cc_final: 0.7152 (mt) REVERT: r 209 LEU cc_start: 0.8330 (tp) cc_final: 0.8099 (mm) REVERT: t 317 MET cc_start: 0.8095 (mtm) cc_final: 0.7818 (mtp) REVERT: u 1 MET cc_start: 0.7346 (tmm) cc_final: 0.6884 (tmm) REVERT: u 188 MET cc_start: 0.8488 (ttp) cc_final: 0.8019 (ttp) REVERT: v 91 LEU cc_start: 0.7908 (mt) cc_final: 0.7576 (mp) REVERT: v 124 ASN cc_start: 0.7736 (m-40) cc_final: 0.7403 (m110) REVERT: v 135 LEU cc_start: 0.7331 (OUTLIER) cc_final: 0.7005 (mm) REVERT: v 201 GLN cc_start: 0.7243 (tp40) cc_final: 0.6947 (tm-30) REVERT: v 208 LEU cc_start: 0.7422 (mt) cc_final: 0.7040 (mt) outliers start: 252 outliers final: 115 residues processed: 1264 average time/residue: 1.8553 time to fit residues: 3307.4212 Evaluate side-chains 1179 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1045 time to evaluate : 9.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 324 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 141 LEU Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 288 LYS Chi-restraints excluded: chain J residue 324 LEU Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain L residue 35 ILE Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain O residue 222 VAL Chi-restraints excluded: chain P residue 34 LEU Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 96 ASP Chi-restraints excluded: chain S residue 183 THR Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain T residue 194 VAL Chi-restraints excluded: chain T residue 201 GLN Chi-restraints excluded: chain U residue 25 GLU Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 288 LYS Chi-restraints excluded: chain V residue 362 ASP Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 214 GLU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain Z residue 449 ILE Chi-restraints excluded: chain Z residue 467 ILE Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 34 LEU Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 105 LEU Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 45 LEU Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain h residue 289 VAL Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 55 GLU Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 183 THR Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 190 SER Chi-restraints excluded: chain p residue 288 LYS Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 449 ILE Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain p residue 501 LYS Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain r residue 222 THR Chi-restraints excluded: chain s residue 25 GLU Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 183 THR Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1421 optimal weight: 0.9980 chunk 166 optimal weight: 1.9990 chunk 840 optimal weight: 6.9990 chunk 1076 optimal weight: 0.8980 chunk 834 optimal weight: 0.9980 chunk 1241 optimal weight: 30.0000 chunk 823 optimal weight: 5.9990 chunk 1468 optimal weight: 0.8980 chunk 919 optimal weight: 5.9990 chunk 895 optimal weight: 5.9990 chunk 678 optimal weight: 6.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 201 GLN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN Z 60 ASN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 237 ASN ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN ** j 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 GLN j 237 ASN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 558 ASN ** v 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8380 moved from start: 0.1136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 122232 Z= 0.156 Angle : 0.496 13.140 165024 Z= 0.251 Chirality : 0.041 0.266 18624 Planarity : 0.003 0.038 21468 Dihedral : 4.161 24.334 16469 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 8.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 1.58 % Allowed : 18.83 % Favored : 79.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.09 (0.07), residues: 15396 helix: 2.40 (0.07), residues: 5136 sheet: 0.32 (0.10), residues: 2784 loop : -0.29 (0.07), residues: 7476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP p 437 HIS 0.006 0.001 HIS p 481 PHE 0.014 0.001 PHE X 43 TYR 0.016 0.001 TYR k 15 ARG 0.009 0.000 ARG K 255 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1290 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1085 time to evaluate : 10.136 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7565 (mtp85) REVERT: B 459 GLN cc_start: 0.8988 (OUTLIER) cc_final: 0.8660 (pt0) REVERT: C 1 MET cc_start: 0.7435 (tmm) cc_final: 0.6809 (tmm) REVERT: C 214 GLU cc_start: 0.8419 (mt-10) cc_final: 0.7996 (tp30) REVERT: C 217 GLU cc_start: 0.7516 (pp20) cc_final: 0.6994 (pp20) REVERT: C 218 GLU cc_start: 0.7708 (pt0) cc_final: 0.7175 (pt0) REVERT: D 66 LYS cc_start: 0.7089 (ptmt) cc_final: 0.6405 (ptmt) REVERT: D 102 LYS cc_start: 0.8521 (mtmm) cc_final: 0.8229 (mmtt) REVERT: D 155 LYS cc_start: 0.7662 (mtpp) cc_final: 0.7249 (mtmt) REVERT: D 253 MET cc_start: 0.6445 (mmm) cc_final: 0.5733 (tmm) REVERT: F 288 LYS cc_start: 0.8650 (ttpp) cc_final: 0.8439 (pttp) REVERT: G 1 MET cc_start: 0.7560 (tmm) cc_final: 0.7111 (tmm) REVERT: G 108 ASP cc_start: 0.7633 (t0) cc_final: 0.7432 (t0) REVERT: G 214 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7823 (pt0) REVERT: H 66 LYS cc_start: 0.7035 (ptmt) cc_final: 0.6353 (ptmt) REVERT: H 102 LYS cc_start: 0.8417 (mtmm) cc_final: 0.8126 (mmtt) REVERT: H 155 LYS cc_start: 0.7759 (mtpp) cc_final: 0.7379 (mtmt) REVERT: H 201 GLN cc_start: 0.7420 (tp40) cc_final: 0.7143 (tm-30) REVERT: H 208 LEU cc_start: 0.7638 (mt) cc_final: 0.7290 (mt) REVERT: H 209 LEU cc_start: 0.8385 (tp) cc_final: 0.8151 (mm) REVERT: H 253 MET cc_start: 0.6471 (mmm) cc_final: 0.6257 (mmm) REVERT: J 288 LYS cc_start: 0.8638 (ttpp) cc_final: 0.8410 (ptmm) REVERT: K 1 MET cc_start: 0.7522 (tmm) cc_final: 0.6876 (tmm) REVERT: K 44 ASP cc_start: 0.7288 (t70) cc_final: 0.7032 (t70) REVERT: K 108 ASP cc_start: 0.7654 (t0) cc_final: 0.7418 (t0) REVERT: K 214 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8035 (tp30) REVERT: K 217 GLU cc_start: 0.7656 (pp20) cc_final: 0.6839 (pp20) REVERT: K 218 GLU cc_start: 0.7631 (pt0) cc_final: 0.7410 (pt0) REVERT: L 60 GLN cc_start: 0.7146 (mt0) cc_final: 0.6881 (mt0) REVERT: L 66 LYS cc_start: 0.7185 (ptmt) cc_final: 0.6462 (ptmt) REVERT: L 102 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8224 (mmtt) REVERT: L 155 LYS cc_start: 0.7764 (mtpp) cc_final: 0.7346 (mtmt) REVERT: L 192 ASN cc_start: 0.7435 (m-40) cc_final: 0.7039 (t0) REVERT: L 201 GLN cc_start: 0.7287 (tp40) cc_final: 0.6944 (tm-30) REVERT: L 208 LEU cc_start: 0.7396 (mt) cc_final: 0.7071 (mt) REVERT: L 253 MET cc_start: 0.6278 (mmm) cc_final: 0.5730 (mmm) REVERT: O 1 MET cc_start: 0.7432 (tmm) cc_final: 0.6854 (tmm) REVERT: O 44 ASP cc_start: 0.7182 (t70) cc_final: 0.6850 (t70) REVERT: O 188 MET cc_start: 0.8324 (ttp) cc_final: 0.8092 (ttp) REVERT: P 124 ASN cc_start: 0.7799 (m-40) cc_final: 0.7546 (m110) REVERT: P 201 GLN cc_start: 0.7359 (tp40) cc_final: 0.7055 (tm-30) REVERT: P 208 LEU cc_start: 0.7483 (mt) cc_final: 0.7134 (mt) REVERT: P 227 GLU cc_start: 0.7545 (tm-30) cc_final: 0.7199 (tt0) REVERT: P 253 MET cc_start: 0.6263 (mmm) cc_final: 0.5547 (tmm) REVERT: R 336 ASP cc_start: 0.6527 (t0) cc_final: 0.6072 (t0) REVERT: R 366 MET cc_start: 0.7678 (mtp) cc_final: 0.7350 (mpp) REVERT: S 1 MET cc_start: 0.7333 (tmm) cc_final: 0.6347 (tmm) REVERT: S 44 ASP cc_start: 0.7390 (t70) cc_final: 0.7186 (t0) REVERT: S 108 ASP cc_start: 0.7754 (t0) cc_final: 0.7495 (t0) REVERT: T 91 LEU cc_start: 0.7949 (mt) cc_final: 0.7531 (mt) REVERT: T 94 GLU cc_start: 0.7275 (mt-10) cc_final: 0.6963 (mt-10) REVERT: T 175 LYS cc_start: 0.8399 (mtpp) cc_final: 0.8126 (mppt) REVERT: T 208 LEU cc_start: 0.7466 (mt) cc_final: 0.7179 (mt) REVERT: T 253 MET cc_start: 0.6406 (mmm) cc_final: 0.6034 (mmm) REVERT: W 1 MET cc_start: 0.7600 (tmm) cc_final: 0.6997 (tmm) REVERT: W 169 LYS cc_start: 0.7572 (mttt) cc_final: 0.7236 (ptmm) REVERT: X 102 LYS cc_start: 0.8576 (mtmm) cc_final: 0.8295 (mmtt) REVERT: X 201 GLN cc_start: 0.7445 (tp40) cc_final: 0.7214 (tm-30) REVERT: X 208 LEU cc_start: 0.7297 (mt) cc_final: 0.7048 (mt) REVERT: X 242 MET cc_start: 0.6575 (mtm) cc_final: 0.6307 (mtp) REVERT: Y 1 MET cc_start: 0.8057 (OUTLIER) cc_final: 0.7658 (ptt) REVERT: Y 59 GLN cc_start: 0.8810 (tt0) cc_final: 0.8487 (tt0) REVERT: Z 262 MET cc_start: 0.8272 (mmm) cc_final: 0.8035 (mmm) REVERT: a 1 MET cc_start: 0.7525 (tmm) cc_final: 0.6878 (tmm) REVERT: a 44 ASP cc_start: 0.7839 (t0) cc_final: 0.7600 (t70) REVERT: a 108 ASP cc_start: 0.7545 (t0) cc_final: 0.7245 (t0) REVERT: b 102 LYS cc_start: 0.8519 (mtmm) cc_final: 0.8205 (mmtt) REVERT: b 155 LYS cc_start: 0.7759 (mtpp) cc_final: 0.7290 (mtmt) REVERT: b 208 LEU cc_start: 0.7512 (mt) cc_final: 0.7155 (mt) REVERT: b 209 LEU cc_start: 0.8184 (tp) cc_final: 0.7977 (mm) REVERT: e 1 MET cc_start: 0.7462 (tmm) cc_final: 0.7001 (tmm) REVERT: e 188 MET cc_start: 0.8520 (ttp) cc_final: 0.8224 (ttp) REVERT: f 66 LYS cc_start: 0.7142 (ptmt) cc_final: 0.6674 (tttp) REVERT: f 71 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7257 (mm-30) REVERT: f 91 LEU cc_start: 0.8251 (mt) cc_final: 0.8007 (mt) REVERT: f 102 LYS cc_start: 0.8559 (mtmm) cc_final: 0.8271 (mmtt) REVERT: f 155 LYS cc_start: 0.7700 (mtpp) cc_final: 0.7321 (mtmm) REVERT: f 189 MET cc_start: 0.7991 (mtt) cc_final: 0.7658 (mtt) REVERT: f 201 GLN cc_start: 0.7525 (tp40) cc_final: 0.7174 (tm-30) REVERT: f 208 LEU cc_start: 0.7594 (mt) cc_final: 0.7205 (mt) REVERT: f 209 LEU cc_start: 0.8258 (tp) cc_final: 0.8044 (mm) REVERT: f 253 MET cc_start: 0.6188 (mmm) cc_final: 0.5386 (tmm) REVERT: g 137 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7596 (mtp85) REVERT: h 92 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8314 (mmmm) REVERT: h 366 MET cc_start: 0.7685 (mtp) cc_final: 0.7405 (mpp) REVERT: h 555 LYS cc_start: 0.8837 (mmpt) cc_final: 0.8612 (mmtt) REVERT: i 1 MET cc_start: 0.7606 (tmm) cc_final: 0.7092 (tmm) REVERT: i 44 ASP cc_start: 0.7341 (t70) cc_final: 0.7076 (t70) REVERT: i 108 ASP cc_start: 0.7519 (t0) cc_final: 0.7230 (t0) REVERT: i 188 MET cc_start: 0.8425 (ttp) cc_final: 0.8035 (ttp) REVERT: i 218 GLU cc_start: 0.7430 (pt0) cc_final: 0.7186 (pt0) REVERT: j 66 LYS cc_start: 0.7213 (tttt) cc_final: 0.6956 (ptmt) REVERT: j 102 LYS cc_start: 0.8602 (mtmm) cc_final: 0.8341 (mmtt) REVERT: j 208 LEU cc_start: 0.7471 (OUTLIER) cc_final: 0.7060 (mt) REVERT: l 315 MET cc_start: 0.8000 (tpp) cc_final: 0.7741 (tpp) REVERT: l 317 MET cc_start: 0.8054 (mtm) cc_final: 0.7604 (mtm) REVERT: l 333 GLN cc_start: 0.8662 (mt0) cc_final: 0.8428 (mt0) REVERT: m 1 MET cc_start: 0.7561 (tmm) cc_final: 0.6955 (tmm) REVERT: m 108 ASP cc_start: 0.7777 (t0) cc_final: 0.7515 (t0) REVERT: n 102 LYS cc_start: 0.8588 (mtmm) cc_final: 0.8299 (mmtt) REVERT: n 108 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7253 (tt0) REVERT: n 135 LEU cc_start: 0.7519 (OUTLIER) cc_final: 0.7257 (mm) REVERT: n 189 MET cc_start: 0.8010 (mtt) cc_final: 0.7784 (mtt) REVERT: n 249 SER cc_start: 0.6435 (p) cc_final: 0.6218 (m) REVERT: o 1 MET cc_start: 0.7820 (OUTLIER) cc_final: 0.7449 (ptt) REVERT: p 92 LYS cc_start: 0.9033 (OUTLIER) cc_final: 0.8267 (mmmm) REVERT: p 459 GLN cc_start: 0.8994 (OUTLIER) cc_final: 0.8680 (pt0) REVERT: q 1 MET cc_start: 0.7468 (tmm) cc_final: 0.7124 (tmm) REVERT: r 102 LYS cc_start: 0.8554 (mtmm) cc_final: 0.8237 (mmtt) REVERT: r 208 LEU cc_start: 0.7481 (mt) cc_final: 0.7148 (mt) REVERT: r 209 LEU cc_start: 0.8294 (tp) cc_final: 0.8077 (mm) REVERT: t 317 MET cc_start: 0.8053 (mtm) cc_final: 0.7781 (mtp) REVERT: u 1 MET cc_start: 0.7322 (tmm) cc_final: 0.6847 (tmm) REVERT: u 188 MET cc_start: 0.8465 (ttp) cc_final: 0.8005 (ttp) REVERT: v 91 LEU cc_start: 0.7911 (mt) cc_final: 0.7425 (mp) REVERT: v 124 ASN cc_start: 0.7817 (m-40) cc_final: 0.7491 (m110) REVERT: v 135 LEU cc_start: 0.7290 (OUTLIER) cc_final: 0.7030 (mm) REVERT: v 201 GLN cc_start: 0.7224 (tp40) cc_final: 0.6926 (tm-30) REVERT: v 208 LEU cc_start: 0.7446 (mt) cc_final: 0.7071 (mt) REVERT: v 220 GLU cc_start: 0.7275 (mm-30) cc_final: 0.6844 (mt-10) REVERT: v 227 GLU cc_start: 0.7795 (pp20) cc_final: 0.7527 (tt0) outliers start: 205 outliers final: 105 residues processed: 1252 average time/residue: 1.8275 time to fit residues: 3226.0782 Evaluate side-chains 1173 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1057 time to evaluate : 10.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 366 MET Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 56 SER Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 188 MET Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 222 GLU Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 56 SER Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 324 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain Z residue 467 ILE Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 34 LEU Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 211 ILE Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain h residue 289 VAL Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain j residue 208 LEU Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 118 MET Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 318 LEU Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain r residue 222 THR Chi-restraints excluded: chain t residue 56 SER Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 908 optimal weight: 10.0000 chunk 586 optimal weight: 40.0000 chunk 877 optimal weight: 0.0040 chunk 442 optimal weight: 7.9990 chunk 288 optimal weight: 0.8980 chunk 284 optimal weight: 5.9990 chunk 933 optimal weight: 5.9990 chunk 1000 optimal weight: 0.6980 chunk 726 optimal weight: 20.0000 chunk 136 optimal weight: 2.9990 chunk 1154 optimal weight: 4.9990 overall best weight: 1.9196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 237 ASN ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN j 201 GLN j 237 ASN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN v 136 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.1158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 122232 Z= 0.193 Angle : 0.504 13.049 165024 Z= 0.256 Chirality : 0.042 0.255 18624 Planarity : 0.003 0.035 21468 Dihedral : 4.139 24.197 16469 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 8.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 1.49 % Allowed : 19.17 % Favored : 79.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.13 (0.07), residues: 15396 helix: 2.41 (0.07), residues: 5136 sheet: 0.36 (0.10), residues: 2880 loop : -0.25 (0.07), residues: 7380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP h 437 HIS 0.006 0.001 HIS h 322 PHE 0.023 0.001 PHE B 334 TYR 0.019 0.001 TYR k 15 ARG 0.007 0.000 ARG K 255 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1256 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1063 time to evaluate : 10.226 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7567 (mtp85) REVERT: B 459 GLN cc_start: 0.9004 (OUTLIER) cc_final: 0.8712 (pt0) REVERT: C 1 MET cc_start: 0.7439 (tmm) cc_final: 0.6815 (tmm) REVERT: C 214 GLU cc_start: 0.8428 (mt-10) cc_final: 0.7991 (tp30) REVERT: C 217 GLU cc_start: 0.7554 (pp20) cc_final: 0.7100 (pp20) REVERT: C 218 GLU cc_start: 0.7695 (pt0) cc_final: 0.7164 (pt0) REVERT: D 66 LYS cc_start: 0.7110 (ptmt) cc_final: 0.6514 (ptmt) REVERT: D 102 LYS cc_start: 0.8526 (mtmm) cc_final: 0.8230 (mmtt) REVERT: D 155 LYS cc_start: 0.7663 (mtpp) cc_final: 0.7249 (mtmt) REVERT: D 253 MET cc_start: 0.6422 (mmm) cc_final: 0.5690 (tmm) REVERT: G 1 MET cc_start: 0.7563 (tmm) cc_final: 0.7148 (tmm) REVERT: G 108 ASP cc_start: 0.7627 (t0) cc_final: 0.7423 (t0) REVERT: G 214 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7833 (pt0) REVERT: H 66 LYS cc_start: 0.7029 (ptmt) cc_final: 0.6418 (ptmt) REVERT: H 102 LYS cc_start: 0.8442 (mtmm) cc_final: 0.8147 (mmtt) REVERT: H 155 LYS cc_start: 0.7755 (mtpp) cc_final: 0.7373 (mtmt) REVERT: H 201 GLN cc_start: 0.7414 (tp40) cc_final: 0.7137 (tm-30) REVERT: H 208 LEU cc_start: 0.7648 (mt) cc_final: 0.7309 (mt) REVERT: H 209 LEU cc_start: 0.8369 (tp) cc_final: 0.8146 (mm) REVERT: H 253 MET cc_start: 0.6470 (mmm) cc_final: 0.6255 (mmm) REVERT: J 288 LYS cc_start: 0.8660 (ttpp) cc_final: 0.8444 (ptmm) REVERT: J 394 LYS cc_start: 0.8547 (mmpt) cc_final: 0.8346 (mmpt) REVERT: K 1 MET cc_start: 0.7529 (tmm) cc_final: 0.6885 (tmm) REVERT: K 44 ASP cc_start: 0.7274 (t70) cc_final: 0.7013 (t70) REVERT: K 108 ASP cc_start: 0.7643 (t0) cc_final: 0.7398 (t0) REVERT: K 214 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8007 (tp30) REVERT: K 217 GLU cc_start: 0.7653 (pp20) cc_final: 0.6840 (pp20) REVERT: K 218 GLU cc_start: 0.7619 (pt0) cc_final: 0.7383 (pt0) REVERT: L 60 GLN cc_start: 0.7146 (mt0) cc_final: 0.6869 (mt0) REVERT: L 66 LYS cc_start: 0.7167 (ptmt) cc_final: 0.6478 (ptmt) REVERT: L 102 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8229 (mmtt) REVERT: L 155 LYS cc_start: 0.7765 (mtpp) cc_final: 0.7342 (mtmt) REVERT: L 192 ASN cc_start: 0.7431 (m-40) cc_final: 0.7040 (t0) REVERT: L 201 GLN cc_start: 0.7290 (tp40) cc_final: 0.6942 (tm-30) REVERT: L 208 LEU cc_start: 0.7394 (mt) cc_final: 0.7041 (mt) REVERT: L 253 MET cc_start: 0.6148 (mmm) cc_final: 0.5633 (mmm) REVERT: M 1 MET cc_start: 0.7942 (OUTLIER) cc_final: 0.7088 (ptt) REVERT: O 1 MET cc_start: 0.7438 (tmm) cc_final: 0.6862 (tmm) REVERT: O 44 ASP cc_start: 0.7132 (t70) cc_final: 0.6748 (t70) REVERT: O 188 MET cc_start: 0.8368 (ttp) cc_final: 0.8125 (ttp) REVERT: P 124 ASN cc_start: 0.7802 (m-40) cc_final: 0.7549 (m110) REVERT: P 201 GLN cc_start: 0.7376 (tp40) cc_final: 0.7062 (tm-30) REVERT: P 208 LEU cc_start: 0.7472 (mt) cc_final: 0.7137 (mt) REVERT: P 253 MET cc_start: 0.6269 (mmm) cc_final: 0.5554 (tmm) REVERT: R 336 ASP cc_start: 0.6563 (t0) cc_final: 0.6113 (t0) REVERT: S 1 MET cc_start: 0.7329 (tmm) cc_final: 0.6381 (tmm) REVERT: S 44 ASP cc_start: 0.7404 (t70) cc_final: 0.7183 (t0) REVERT: S 108 ASP cc_start: 0.7750 (t0) cc_final: 0.7491 (t0) REVERT: T 91 LEU cc_start: 0.7932 (mt) cc_final: 0.7727 (mt) REVERT: T 175 LYS cc_start: 0.8403 (mtpp) cc_final: 0.8132 (mppt) REVERT: T 208 LEU cc_start: 0.7467 (mt) cc_final: 0.7164 (mt) REVERT: T 253 MET cc_start: 0.6523 (mmm) cc_final: 0.6053 (mmm) REVERT: W 1 MET cc_start: 0.7599 (tmm) cc_final: 0.6977 (tmm) REVERT: W 169 LYS cc_start: 0.7597 (mttt) cc_final: 0.7262 (ptmm) REVERT: X 102 LYS cc_start: 0.8552 (mtmm) cc_final: 0.8257 (mmtt) REVERT: X 201 GLN cc_start: 0.7436 (tp40) cc_final: 0.7207 (tm-30) REVERT: X 208 LEU cc_start: 0.7317 (mt) cc_final: 0.7068 (mt) REVERT: X 242 MET cc_start: 0.6593 (mtm) cc_final: 0.6323 (mtp) REVERT: Y 1 MET cc_start: 0.8068 (OUTLIER) cc_final: 0.7663 (ptt) REVERT: Y 25 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: Z 262 MET cc_start: 0.8299 (mmm) cc_final: 0.8085 (mmm) REVERT: Z 449 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.9019 (mm) REVERT: a 1 MET cc_start: 0.7544 (tmm) cc_final: 0.6904 (tmm) REVERT: a 44 ASP cc_start: 0.7838 (t0) cc_final: 0.7571 (t70) REVERT: a 108 ASP cc_start: 0.7587 (t0) cc_final: 0.7287 (t0) REVERT: b 60 GLN cc_start: 0.7008 (OUTLIER) cc_final: 0.6716 (mt0) REVERT: b 102 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8194 (mmtt) REVERT: b 155 LYS cc_start: 0.7735 (mtpp) cc_final: 0.7265 (mtmt) REVERT: b 208 LEU cc_start: 0.7524 (mt) cc_final: 0.7174 (mt) REVERT: d 288 LYS cc_start: 0.8618 (pttp) cc_final: 0.8364 (ptmm) REVERT: e 1 MET cc_start: 0.7460 (tmm) cc_final: 0.6995 (tmm) REVERT: e 188 MET cc_start: 0.8514 (ttp) cc_final: 0.8200 (ttp) REVERT: f 66 LYS cc_start: 0.7104 (ptmt) cc_final: 0.6605 (ttpp) REVERT: f 71 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7255 (mm-30) REVERT: f 102 LYS cc_start: 0.8572 (mtmm) cc_final: 0.8283 (mmtt) REVERT: f 155 LYS cc_start: 0.7682 (mtpp) cc_final: 0.7300 (mtmm) REVERT: f 189 MET cc_start: 0.8007 (mtt) cc_final: 0.7699 (mtt) REVERT: f 201 GLN cc_start: 0.7538 (tp40) cc_final: 0.7182 (tm-30) REVERT: f 208 LEU cc_start: 0.7572 (mt) cc_final: 0.7184 (mt) REVERT: f 253 MET cc_start: 0.6157 (mmm) cc_final: 0.5388 (tmm) REVERT: g 137 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7621 (mtp85) REVERT: h 555 LYS cc_start: 0.8852 (mmpt) cc_final: 0.8623 (mmtt) REVERT: i 1 MET cc_start: 0.7607 (tmm) cc_final: 0.7091 (tmm) REVERT: i 44 ASP cc_start: 0.7320 (t70) cc_final: 0.7042 (t70) REVERT: i 108 ASP cc_start: 0.7505 (t0) cc_final: 0.7238 (t0) REVERT: i 188 MET cc_start: 0.8420 (ttp) cc_final: 0.8038 (ttp) REVERT: j 66 LYS cc_start: 0.7210 (tttt) cc_final: 0.6962 (ptmt) REVERT: j 102 LYS cc_start: 0.8628 (mtmm) cc_final: 0.8340 (mmtt) REVERT: j 205 GLN cc_start: 0.7473 (mm-40) cc_final: 0.7266 (mm110) REVERT: j 217 GLN cc_start: 0.7779 (mt0) cc_final: 0.7570 (mm110) REVERT: j 253 MET cc_start: 0.6446 (mmm) cc_final: 0.5652 (tmm) REVERT: l 315 MET cc_start: 0.7958 (tpp) cc_final: 0.7693 (tpp) REVERT: l 317 MET cc_start: 0.8063 (mtm) cc_final: 0.7607 (mtm) REVERT: l 333 GLN cc_start: 0.8678 (mt0) cc_final: 0.8448 (mt0) REVERT: m 1 MET cc_start: 0.7562 (tmm) cc_final: 0.6955 (tmm) REVERT: m 58 MET cc_start: 0.7414 (mtp) cc_final: 0.7066 (mtt) REVERT: m 108 ASP cc_start: 0.7781 (t0) cc_final: 0.7538 (t0) REVERT: n 102 LYS cc_start: 0.8581 (mtmm) cc_final: 0.8304 (mmtt) REVERT: n 108 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7240 (tt0) REVERT: n 135 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7227 (mm) REVERT: n 189 MET cc_start: 0.7989 (mtt) cc_final: 0.7781 (mtt) REVERT: o 1 MET cc_start: 0.7945 (OUTLIER) cc_final: 0.7571 (ptt) REVERT: p 92 LYS cc_start: 0.9048 (OUTLIER) cc_final: 0.8286 (mmmm) REVERT: p 449 ILE cc_start: 0.9380 (OUTLIER) cc_final: 0.8875 (mm) REVERT: p 459 GLN cc_start: 0.9015 (OUTLIER) cc_final: 0.8715 (pt0) REVERT: q 1 MET cc_start: 0.7471 (tmm) cc_final: 0.7122 (tmm) REVERT: r 102 LYS cc_start: 0.8563 (mtmm) cc_final: 0.8251 (mmtt) REVERT: r 208 LEU cc_start: 0.7483 (mt) cc_final: 0.7253 (mt) REVERT: t 317 MET cc_start: 0.8060 (mtm) cc_final: 0.7789 (mtp) REVERT: u 1 MET cc_start: 0.7324 (tmm) cc_final: 0.6850 (tmm) REVERT: u 188 MET cc_start: 0.8470 (ttp) cc_final: 0.7994 (ttp) REVERT: v 91 LEU cc_start: 0.7818 (mt) cc_final: 0.7447 (mp) REVERT: v 102 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8215 (mmtt) REVERT: v 124 ASN cc_start: 0.7787 (m-40) cc_final: 0.7461 (m110) REVERT: v 135 LEU cc_start: 0.7284 (OUTLIER) cc_final: 0.6981 (mm) REVERT: v 201 GLN cc_start: 0.7204 (tp40) cc_final: 0.6910 (tm-30) REVERT: v 208 LEU cc_start: 0.7364 (mt) cc_final: 0.6986 (mt) REVERT: v 220 GLU cc_start: 0.7282 (mm-30) cc_final: 0.6846 (mt-10) REVERT: v 227 GLU cc_start: 0.7704 (pp20) cc_final: 0.7439 (tt0) outliers start: 193 outliers final: 105 residues processed: 1224 average time/residue: 1.8690 time to fit residues: 3219.0259 Evaluate side-chains 1161 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1042 time to evaluate : 10.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 43 PHE Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 56 SER Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 188 MET Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain P residue 34 LEU Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain U residue 68 ASP Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 324 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain Z residue 449 ILE Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 34 LEU Chi-restraints excluded: chain b residue 60 GLN Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 193 CYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 211 ILE Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain d residue 488 ASP Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 130 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain j residue 208 LEU Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 118 MET Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 449 ILE Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 51 SER Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 56 SER Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Chi-restraints excluded: chain v residue 222 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1336 optimal weight: 4.9990 chunk 1407 optimal weight: 0.9990 chunk 1283 optimal weight: 1.9990 chunk 1368 optimal weight: 20.0000 chunk 1406 optimal weight: 2.9990 chunk 823 optimal weight: 7.9990 chunk 596 optimal weight: 20.0000 chunk 1074 optimal weight: 6.9990 chunk 420 optimal weight: 7.9990 chunk 1236 optimal weight: 20.0000 chunk 1294 optimal weight: 8.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 GLN N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 558 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 237 ASN ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN j 201 GLN j 237 ASN n 124 ASN ** n 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 539 ASN t 558 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8414 moved from start: 0.1064 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 122232 Z= 0.290 Angle : 0.538 13.618 165024 Z= 0.274 Chirality : 0.043 0.239 18624 Planarity : 0.003 0.034 21468 Dihedral : 4.272 24.267 16469 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 1.30 % Allowed : 19.39 % Favored : 79.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.06 (0.07), residues: 15396 helix: 2.24 (0.07), residues: 5208 sheet: 0.40 (0.10), residues: 2844 loop : -0.26 (0.07), residues: 7344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 377 HIS 0.007 0.001 HIS p 417 PHE 0.011 0.001 PHE X 43 TYR 0.034 0.001 TYR T 72 ARG 0.006 0.000 ARG K 255 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1223 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1054 time to evaluate : 10.163 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.7595 (mtp85) REVERT: B 459 GLN cc_start: 0.9017 (OUTLIER) cc_final: 0.8736 (pt0) REVERT: C 1 MET cc_start: 0.7438 (tmm) cc_final: 0.6839 (tmm) REVERT: C 214 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8020 (tp30) REVERT: C 217 GLU cc_start: 0.7536 (pp20) cc_final: 0.7042 (pp20) REVERT: C 218 GLU cc_start: 0.7725 (pt0) cc_final: 0.7248 (pt0) REVERT: D 66 LYS cc_start: 0.7198 (ptmt) cc_final: 0.6514 (ptmt) REVERT: D 102 LYS cc_start: 0.8534 (mtmm) cc_final: 0.8236 (mmtt) REVERT: D 155 LYS cc_start: 0.7713 (mtpp) cc_final: 0.7329 (mtmt) REVERT: D 253 MET cc_start: 0.6442 (mmm) cc_final: 0.5704 (tmm) REVERT: G 1 MET cc_start: 0.7571 (tmm) cc_final: 0.7127 (tmm) REVERT: G 108 ASP cc_start: 0.7623 (t0) cc_final: 0.7417 (t0) REVERT: G 214 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7854 (pt0) REVERT: H 66 LYS cc_start: 0.7095 (ptmt) cc_final: 0.6421 (ptmt) REVERT: H 102 LYS cc_start: 0.8422 (mtmm) cc_final: 0.8129 (mmtt) REVERT: H 155 LYS cc_start: 0.7770 (mtpp) cc_final: 0.7389 (mtmt) REVERT: H 201 GLN cc_start: 0.7374 (tp40) cc_final: 0.7100 (tm-30) REVERT: H 208 LEU cc_start: 0.7635 (mt) cc_final: 0.7274 (mt) REVERT: H 209 LEU cc_start: 0.8373 (tp) cc_final: 0.8153 (mm) REVERT: H 253 MET cc_start: 0.6468 (mmm) cc_final: 0.6245 (mmm) REVERT: J 288 LYS cc_start: 0.8676 (ttpp) cc_final: 0.8430 (ptmm) REVERT: K 1 MET cc_start: 0.7536 (tmm) cc_final: 0.6908 (tmm) REVERT: K 44 ASP cc_start: 0.7333 (t70) cc_final: 0.7073 (t70) REVERT: K 108 ASP cc_start: 0.7602 (t0) cc_final: 0.7351 (t0) REVERT: K 214 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8020 (tp30) REVERT: K 217 GLU cc_start: 0.7657 (pp20) cc_final: 0.6841 (pp20) REVERT: K 218 GLU cc_start: 0.7626 (pt0) cc_final: 0.7390 (pt0) REVERT: L 60 GLN cc_start: 0.7134 (mt0) cc_final: 0.6839 (mt0) REVERT: L 66 LYS cc_start: 0.7251 (ptmt) cc_final: 0.6545 (ptmt) REVERT: L 102 LYS cc_start: 0.8497 (mtmm) cc_final: 0.8215 (mmtt) REVERT: L 155 LYS cc_start: 0.7771 (mtpp) cc_final: 0.7353 (mtmt) REVERT: L 192 ASN cc_start: 0.7439 (m-40) cc_final: 0.7046 (t0) REVERT: L 201 GLN cc_start: 0.7286 (tp40) cc_final: 0.6937 (tm-30) REVERT: L 208 LEU cc_start: 0.7401 (mt) cc_final: 0.7022 (mt) REVERT: L 253 MET cc_start: 0.6214 (mmm) cc_final: 0.5680 (mmm) REVERT: M 1 MET cc_start: 0.8059 (OUTLIER) cc_final: 0.7229 (ptt) REVERT: O 1 MET cc_start: 0.7433 (tmm) cc_final: 0.6868 (tmm) REVERT: O 44 ASP cc_start: 0.7149 (t70) cc_final: 0.6893 (t0) REVERT: O 188 MET cc_start: 0.8369 (ttp) cc_final: 0.8110 (ttp) REVERT: P 124 ASN cc_start: 0.7798 (m-40) cc_final: 0.7546 (m110) REVERT: P 201 GLN cc_start: 0.7370 (tp40) cc_final: 0.7043 (tm-30) REVERT: P 208 LEU cc_start: 0.7457 (mt) cc_final: 0.7097 (mt) REVERT: P 227 GLU cc_start: 0.7544 (tm-30) cc_final: 0.7187 (tm-30) REVERT: P 253 MET cc_start: 0.6286 (mmm) cc_final: 0.5581 (tmm) REVERT: R 336 ASP cc_start: 0.6583 (t0) cc_final: 0.6139 (t0) REVERT: S 1 MET cc_start: 0.7342 (tmm) cc_final: 0.6438 (tmm) REVERT: S 44 ASP cc_start: 0.7431 (t70) cc_final: 0.7215 (t0) REVERT: S 108 ASP cc_start: 0.7756 (t0) cc_final: 0.7487 (t0) REVERT: T 175 LYS cc_start: 0.8401 (mtpp) cc_final: 0.8129 (mppt) REVERT: T 208 LEU cc_start: 0.7516 (mt) cc_final: 0.7218 (mt) REVERT: T 253 MET cc_start: 0.6537 (mmm) cc_final: 0.6026 (mmm) REVERT: V 262 MET cc_start: 0.8339 (mmm) cc_final: 0.7916 (mmm) REVERT: W 1 MET cc_start: 0.7610 (tmm) cc_final: 0.7000 (tmm) REVERT: W 169 LYS cc_start: 0.7564 (mttt) cc_final: 0.7223 (ptmm) REVERT: X 102 LYS cc_start: 0.8556 (mtmm) cc_final: 0.8269 (mmtt) REVERT: X 208 LEU cc_start: 0.7453 (mt) cc_final: 0.7203 (mt) REVERT: X 242 MET cc_start: 0.6610 (mtm) cc_final: 0.6328 (mtp) REVERT: Y 1 MET cc_start: 0.8211 (OUTLIER) cc_final: 0.7841 (ptt) REVERT: Z 262 MET cc_start: 0.8316 (mmm) cc_final: 0.8090 (mmm) REVERT: Z 449 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9053 (mm) REVERT: a 1 MET cc_start: 0.7554 (tmm) cc_final: 0.6918 (tmm) REVERT: a 44 ASP cc_start: 0.7839 (t0) cc_final: 0.7590 (t70) REVERT: a 108 ASP cc_start: 0.7597 (t0) cc_final: 0.7309 (t0) REVERT: b 60 GLN cc_start: 0.7024 (OUTLIER) cc_final: 0.6761 (mt0) REVERT: b 102 LYS cc_start: 0.8516 (mtmm) cc_final: 0.8205 (mmtt) REVERT: b 155 LYS cc_start: 0.7764 (mtpp) cc_final: 0.7290 (mtmt) REVERT: b 201 GLN cc_start: 0.7232 (tp40) cc_final: 0.7028 (tm-30) REVERT: b 208 LEU cc_start: 0.7460 (mt) cc_final: 0.7202 (mt) REVERT: e 1 MET cc_start: 0.7469 (tmm) cc_final: 0.7008 (tmm) REVERT: e 188 MET cc_start: 0.8527 (ttp) cc_final: 0.8231 (ttp) REVERT: f 66 LYS cc_start: 0.7111 (ptmt) cc_final: 0.6695 (ttpp) REVERT: f 71 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7257 (mm-30) REVERT: f 102 LYS cc_start: 0.8573 (mtmm) cc_final: 0.8285 (mmtt) REVERT: f 155 LYS cc_start: 0.7638 (mtpp) cc_final: 0.7261 (mtmm) REVERT: f 189 MET cc_start: 0.8020 (mtt) cc_final: 0.7692 (mtt) REVERT: f 201 GLN cc_start: 0.7544 (tp40) cc_final: 0.7192 (tm-30) REVERT: f 208 LEU cc_start: 0.7576 (mt) cc_final: 0.7303 (mt) REVERT: f 253 MET cc_start: 0.6149 (mmm) cc_final: 0.5392 (tmm) REVERT: g 1 MET cc_start: 0.8088 (OUTLIER) cc_final: 0.7438 (ptt) REVERT: g 137 ARG cc_start: 0.8581 (OUTLIER) cc_final: 0.7593 (mtp85) REVERT: h 555 LYS cc_start: 0.8854 (mmpt) cc_final: 0.8618 (mmtt) REVERT: i 1 MET cc_start: 0.7617 (tmm) cc_final: 0.7103 (tmm) REVERT: i 44 ASP cc_start: 0.7398 (t70) cc_final: 0.7121 (t70) REVERT: i 108 ASP cc_start: 0.7512 (t0) cc_final: 0.7248 (t0) REVERT: i 188 MET cc_start: 0.8414 (ttp) cc_final: 0.8023 (ttp) REVERT: j 66 LYS cc_start: 0.7227 (tttt) cc_final: 0.6988 (ptmt) REVERT: j 102 LYS cc_start: 0.8647 (mtmm) cc_final: 0.8367 (mmtt) REVERT: j 208 LEU cc_start: 0.7432 (OUTLIER) cc_final: 0.7055 (mt) REVERT: j 217 GLN cc_start: 0.7744 (mt0) cc_final: 0.7526 (mm110) REVERT: l 317 MET cc_start: 0.8086 (mtm) cc_final: 0.7612 (mtm) REVERT: m 1 MET cc_start: 0.7572 (tmm) cc_final: 0.6966 (tmm) REVERT: n 102 LYS cc_start: 0.8595 (mtmm) cc_final: 0.8299 (mmtt) REVERT: n 108 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7243 (tt0) REVERT: n 135 LEU cc_start: 0.7409 (OUTLIER) cc_final: 0.7139 (mm) REVERT: n 189 MET cc_start: 0.7986 (mtt) cc_final: 0.7782 (mtt) REVERT: o 1 MET cc_start: 0.8071 (OUTLIER) cc_final: 0.7727 (ptt) REVERT: p 92 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8282 (mmmm) REVERT: p 449 ILE cc_start: 0.9405 (OUTLIER) cc_final: 0.8890 (mm) REVERT: p 459 GLN cc_start: 0.9041 (OUTLIER) cc_final: 0.8757 (pt0) REVERT: q 1 MET cc_start: 0.7482 (tmm) cc_final: 0.7125 (tmm) REVERT: r 102 LYS cc_start: 0.8557 (mtmm) cc_final: 0.8255 (mmtt) REVERT: r 208 LEU cc_start: 0.7418 (mt) cc_final: 0.7041 (mt) REVERT: t 317 MET cc_start: 0.8109 (mtm) cc_final: 0.7837 (mtp) REVERT: u 1 MET cc_start: 0.7338 (tmm) cc_final: 0.6878 (tmm) REVERT: u 188 MET cc_start: 0.8487 (ttp) cc_final: 0.8002 (ttp) REVERT: v 60 GLN cc_start: 0.6904 (mt0) cc_final: 0.6687 (mt0) REVERT: v 91 LEU cc_start: 0.7788 (mt) cc_final: 0.7522 (mp) REVERT: v 102 LYS cc_start: 0.8532 (mtmm) cc_final: 0.8211 (mmtt) REVERT: v 124 ASN cc_start: 0.7780 (m-40) cc_final: 0.7424 (m110) REVERT: v 135 LEU cc_start: 0.7244 (OUTLIER) cc_final: 0.6940 (mm) REVERT: v 201 GLN cc_start: 0.7215 (tp40) cc_final: 0.6911 (tm-30) REVERT: v 208 LEU cc_start: 0.7331 (mt) cc_final: 0.6958 (mt) REVERT: v 220 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6964 (mt-10) REVERT: v 227 GLU cc_start: 0.7715 (pp20) cc_final: 0.7362 (tt0) outliers start: 169 outliers final: 107 residues processed: 1200 average time/residue: 1.8753 time to fit residues: 3164.8660 Evaluate side-chains 1166 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 1044 time to evaluate : 10.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 56 SER Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 188 MET Chi-restraints excluded: chain L residue 43 PHE Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain P residue 34 LEU Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 43 PHE Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain U residue 68 ASP Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 324 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain Z residue 449 ILE Chi-restraints excluded: chain a residue 190 MET Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 60 GLN Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 105 LEU Chi-restraints excluded: chain b residue 193 CYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 45 LEU Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain j residue 208 LEU Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 118 MET Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 190 SER Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 449 ILE Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 34 LEU Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 56 SER Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 183 THR Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Chi-restraints excluded: chain v residue 222 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 1364 optimal weight: 0.0060 chunk 898 optimal weight: 3.9990 chunk 1447 optimal weight: 6.9990 chunk 883 optimal weight: 3.9990 chunk 686 optimal weight: 5.9990 chunk 1006 optimal weight: 50.0000 chunk 1518 optimal weight: 5.9990 chunk 1397 optimal weight: 1.9990 chunk 1209 optimal weight: 0.9980 chunk 125 optimal weight: 50.0000 chunk 933 optimal weight: 2.9990 overall best weight: 2.0002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 GLN N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 558 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 237 ASN ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN j 237 ASN n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 539 ASN t 558 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.1168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 122232 Z= 0.198 Angle : 0.520 13.149 165024 Z= 0.263 Chirality : 0.042 0.289 18624 Planarity : 0.003 0.037 21468 Dihedral : 4.189 24.189 16469 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.20 % Favored : 96.80 % Rotamer: Outliers : 1.16 % Allowed : 19.54 % Favored : 79.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.09 (0.07), residues: 15396 helix: 2.35 (0.07), residues: 5136 sheet: 0.37 (0.10), residues: 2784 loop : -0.27 (0.07), residues: 7476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP h 437 HIS 0.007 0.001 HIS h 322 PHE 0.029 0.001 PHE H 43 TYR 0.023 0.001 TYR T 72 ARG 0.008 0.000 ARG i 255 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30792 Ramachandran restraints generated. 15396 Oldfield, 0 Emsley, 15396 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1208 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1057 time to evaluate : 10.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7570 (mtp85) REVERT: B 459 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8707 (pt0) REVERT: C 1 MET cc_start: 0.7440 (tmm) cc_final: 0.6820 (tmm) REVERT: C 214 GLU cc_start: 0.8431 (mt-10) cc_final: 0.7996 (tp30) REVERT: C 217 GLU cc_start: 0.7537 (pp20) cc_final: 0.7082 (pp20) REVERT: C 218 GLU cc_start: 0.7695 (pt0) cc_final: 0.7166 (pt0) REVERT: D 66 LYS cc_start: 0.7213 (ptmt) cc_final: 0.6484 (ptmt) REVERT: D 102 LYS cc_start: 0.8547 (mtmm) cc_final: 0.8256 (mmtt) REVERT: D 155 LYS cc_start: 0.7659 (mtpp) cc_final: 0.7246 (mtmt) REVERT: D 253 MET cc_start: 0.6439 (mmm) cc_final: 0.5707 (tmm) REVERT: G 1 MET cc_start: 0.7571 (tmm) cc_final: 0.7124 (tmm) REVERT: G 108 ASP cc_start: 0.7618 (t0) cc_final: 0.7417 (t0) REVERT: G 214 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7869 (pt0) REVERT: H 66 LYS cc_start: 0.7083 (ptmt) cc_final: 0.6402 (ptmt) REVERT: H 102 LYS cc_start: 0.8498 (mtmm) cc_final: 0.8196 (mmtt) REVERT: H 155 LYS cc_start: 0.7752 (mtpp) cc_final: 0.7366 (mtmt) REVERT: H 201 GLN cc_start: 0.7371 (tp40) cc_final: 0.7100 (tm-30) REVERT: H 208 LEU cc_start: 0.7646 (mt) cc_final: 0.7296 (mt) REVERT: H 209 LEU cc_start: 0.8367 (tp) cc_final: 0.8149 (mm) REVERT: J 288 LYS cc_start: 0.8657 (ttpp) cc_final: 0.8439 (ptmm) REVERT: K 1 MET cc_start: 0.7546 (tmm) cc_final: 0.6882 (tmm) REVERT: K 44 ASP cc_start: 0.7317 (t70) cc_final: 0.7052 (t70) REVERT: K 108 ASP cc_start: 0.7632 (t0) cc_final: 0.7386 (t0) REVERT: K 214 GLU cc_start: 0.8470 (mt-10) cc_final: 0.7989 (tp30) REVERT: K 217 GLU cc_start: 0.7658 (pp20) cc_final: 0.6834 (pp20) REVERT: K 218 GLU cc_start: 0.7613 (pt0) cc_final: 0.7361 (pt0) REVERT: L 60 GLN cc_start: 0.7130 (mt0) cc_final: 0.6855 (mt0) REVERT: L 66 LYS cc_start: 0.7283 (ptmt) cc_final: 0.6567 (ptmt) REVERT: L 155 LYS cc_start: 0.7766 (mtpp) cc_final: 0.7344 (mtmt) REVERT: L 192 ASN cc_start: 0.7424 (m-40) cc_final: 0.7035 (t0) REVERT: L 201 GLN cc_start: 0.7309 (tp40) cc_final: 0.6948 (tm-30) REVERT: L 208 LEU cc_start: 0.7371 (mt) cc_final: 0.6983 (mt) REVERT: L 253 MET cc_start: 0.6215 (mmm) cc_final: 0.5684 (mmm) REVERT: M 1 MET cc_start: 0.7929 (OUTLIER) cc_final: 0.7073 (ptt) REVERT: O 1 MET cc_start: 0.7440 (tmm) cc_final: 0.6866 (tmm) REVERT: O 44 ASP cc_start: 0.7095 (t70) cc_final: 0.6832 (t0) REVERT: O 188 MET cc_start: 0.8413 (ttp) cc_final: 0.8163 (ttp) REVERT: P 102 LYS cc_start: 0.8494 (mtmm) cc_final: 0.8206 (mmtt) REVERT: P 124 ASN cc_start: 0.7810 (m-40) cc_final: 0.7559 (m110) REVERT: P 201 GLN cc_start: 0.7371 (tp40) cc_final: 0.7047 (tm-30) REVERT: P 208 LEU cc_start: 0.7417 (mt) cc_final: 0.7095 (mt) REVERT: P 227 GLU cc_start: 0.7509 (tm-30) cc_final: 0.7266 (tt0) REVERT: P 253 MET cc_start: 0.6251 (mmm) cc_final: 0.5564 (tmm) REVERT: R 336 ASP cc_start: 0.6899 (t0) cc_final: 0.6488 (t0) REVERT: R 366 MET cc_start: 0.7665 (mtp) cc_final: 0.7319 (mpp) REVERT: S 1 MET cc_start: 0.7365 (tmm) cc_final: 0.6445 (tmm) REVERT: S 44 ASP cc_start: 0.7376 (t70) cc_final: 0.7110 (t70) REVERT: S 108 ASP cc_start: 0.7756 (t0) cc_final: 0.7492 (t0) REVERT: T 175 LYS cc_start: 0.8403 (mtpp) cc_final: 0.8125 (mppt) REVERT: T 208 LEU cc_start: 0.7520 (mt) cc_final: 0.7142 (mt) REVERT: T 253 MET cc_start: 0.6477 (mmm) cc_final: 0.5955 (mmm) REVERT: W 1 MET cc_start: 0.7601 (tmm) cc_final: 0.6965 (tmm) REVERT: W 169 LYS cc_start: 0.7616 (mttt) cc_final: 0.7272 (ptmm) REVERT: X 102 LYS cc_start: 0.8554 (mtmm) cc_final: 0.8249 (mmtt) REVERT: X 208 LEU cc_start: 0.7441 (mt) cc_final: 0.7202 (mt) REVERT: X 242 MET cc_start: 0.6606 (mtm) cc_final: 0.6334 (mtp) REVERT: Y 1 MET cc_start: 0.8095 (OUTLIER) cc_final: 0.7697 (ptt) REVERT: Z 262 MET cc_start: 0.8294 (mmm) cc_final: 0.8080 (mmm) REVERT: Z 449 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.9021 (mm) REVERT: a 1 MET cc_start: 0.7536 (tmm) cc_final: 0.6894 (tmm) REVERT: a 44 ASP cc_start: 0.7828 (t0) cc_final: 0.7559 (t70) REVERT: a 108 ASP cc_start: 0.7585 (t0) cc_final: 0.7292 (t0) REVERT: b 102 LYS cc_start: 0.8521 (mtmm) cc_final: 0.8205 (mmtt) REVERT: b 155 LYS cc_start: 0.7733 (mtpp) cc_final: 0.7265 (mtmt) REVERT: b 208 LEU cc_start: 0.7383 (mt) cc_final: 0.7140 (mt) REVERT: e 1 MET cc_start: 0.7461 (tmm) cc_final: 0.6999 (tmm) REVERT: e 188 MET cc_start: 0.8506 (ttp) cc_final: 0.8218 (ttp) REVERT: f 66 LYS cc_start: 0.7212 (ptmt) cc_final: 0.6712 (ttpp) REVERT: f 102 LYS cc_start: 0.8567 (mtmm) cc_final: 0.8280 (mmtt) REVERT: f 155 LYS cc_start: 0.7684 (mtpp) cc_final: 0.7303 (mtmm) REVERT: f 189 MET cc_start: 0.8018 (mtt) cc_final: 0.7695 (mtt) REVERT: f 201 GLN cc_start: 0.7560 (tp40) cc_final: 0.7200 (tm-30) REVERT: f 208 LEU cc_start: 0.7596 (mt) cc_final: 0.7280 (mt) REVERT: f 253 MET cc_start: 0.6159 (mmm) cc_final: 0.5393 (tmm) REVERT: g 137 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7563 (mtp85) REVERT: h 288 LYS cc_start: 0.8609 (pttp) cc_final: 0.8401 (pttp) REVERT: h 555 LYS cc_start: 0.8850 (mmpt) cc_final: 0.8618 (mmtt) REVERT: i 1 MET cc_start: 0.7611 (tmm) cc_final: 0.7094 (tmm) REVERT: i 44 ASP cc_start: 0.7356 (t70) cc_final: 0.7067 (t70) REVERT: i 108 ASP cc_start: 0.7502 (t0) cc_final: 0.7246 (t0) REVERT: i 188 MET cc_start: 0.8423 (ttp) cc_final: 0.8029 (ttp) REVERT: j 60 GLN cc_start: 0.7153 (mm-40) cc_final: 0.6883 (mt0) REVERT: j 66 LYS cc_start: 0.7231 (tttt) cc_final: 0.6993 (ptmt) REVERT: j 102 LYS cc_start: 0.8619 (mtmm) cc_final: 0.8329 (mmtt) REVERT: j 175 LYS cc_start: 0.8589 (mtpt) cc_final: 0.8223 (mppt) REVERT: j 208 LEU cc_start: 0.7420 (OUTLIER) cc_final: 0.7026 (mt) REVERT: j 217 GLN cc_start: 0.7752 (mt0) cc_final: 0.7524 (mm110) REVERT: j 253 MET cc_start: 0.6439 (mmm) cc_final: 0.5659 (tmm) REVERT: l 317 MET cc_start: 0.8041 (mtm) cc_final: 0.7581 (mtm) REVERT: m 1 MET cc_start: 0.7566 (tmm) cc_final: 0.6960 (tmm) REVERT: n 102 LYS cc_start: 0.8597 (mtmm) cc_final: 0.8315 (mmtt) REVERT: n 108 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7239 (tt0) REVERT: n 135 LEU cc_start: 0.7363 (OUTLIER) cc_final: 0.7060 (mm) REVERT: n 189 MET cc_start: 0.7990 (mtt) cc_final: 0.7790 (mtt) REVERT: o 1 MET cc_start: 0.7901 (OUTLIER) cc_final: 0.7512 (ptt) REVERT: p 92 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8269 (mmmm) REVERT: p 449 ILE cc_start: 0.9385 (OUTLIER) cc_final: 0.8874 (mm) REVERT: p 459 GLN cc_start: 0.9020 (OUTLIER) cc_final: 0.8728 (pt0) REVERT: q 1 MET cc_start: 0.7471 (tmm) cc_final: 0.7114 (tmm) REVERT: r 102 LYS cc_start: 0.8556 (mtmm) cc_final: 0.8253 (mmtt) REVERT: r 208 LEU cc_start: 0.7449 (mt) cc_final: 0.7171 (mt) REVERT: t 317 MET cc_start: 0.8092 (mtm) cc_final: 0.7826 (mtp) REVERT: u 1 MET cc_start: 0.7325 (tmm) cc_final: 0.6851 (tmm) REVERT: u 188 MET cc_start: 0.8470 (ttp) cc_final: 0.7978 (ttp) REVERT: v 60 GLN cc_start: 0.6906 (mt0) cc_final: 0.6691 (mt0) REVERT: v 91 LEU cc_start: 0.7800 (mt) cc_final: 0.7516 (mt) REVERT: v 94 GLU cc_start: 0.7065 (mt-10) cc_final: 0.6836 (mt-10) REVERT: v 102 LYS cc_start: 0.8517 (mtmm) cc_final: 0.8204 (mmtt) REVERT: v 124 ASN cc_start: 0.7783 (m-40) cc_final: 0.7425 (m110) REVERT: v 135 LEU cc_start: 0.7114 (OUTLIER) cc_final: 0.6885 (mm) REVERT: v 201 GLN cc_start: 0.7195 (tp40) cc_final: 0.6901 (tm-30) REVERT: v 208 LEU cc_start: 0.7373 (mt) cc_final: 0.7003 (mt) REVERT: v 220 GLU cc_start: 0.7418 (mm-30) cc_final: 0.6983 (mt-10) REVERT: v 227 GLU cc_start: 0.7753 (pp20) cc_final: 0.7388 (tt0) outliers start: 151 outliers final: 109 residues processed: 1185 average time/residue: 1.8808 time to fit residues: 3143.2040 Evaluate side-chains 1161 residues out of total 12996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 1039 time to evaluate : 11.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 ASP Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain B residue 8 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 459 GLN Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain D residue 194 VAL Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 170 SER Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain G residue 183 THR Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 207 ASP Chi-restraints excluded: chain J residue 56 SER Chi-restraints excluded: chain J residue 222 GLU Chi-restraints excluded: chain J residue 362 ASP Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain K residue 188 MET Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 43 PHE Chi-restraints excluded: chain L residue 194 VAL Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 467 ILE Chi-restraints excluded: chain P residue 34 LEU Chi-restraints excluded: chain P residue 51 SER Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 289 VAL Chi-restraints excluded: chain R residue 362 ASP Chi-restraints excluded: chain R residue 431 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 108 GLU Chi-restraints excluded: chain T residue 222 THR Chi-restraints excluded: chain U residue 68 ASP Chi-restraints excluded: chain U residue 170 SER Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 222 VAL Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 105 LEU Chi-restraints excluded: chain X residue 141 LEU Chi-restraints excluded: chain X residue 194 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 25 GLU Chi-restraints excluded: chain Y residue 68 ASP Chi-restraints excluded: chain Z residue 318 LEU Chi-restraints excluded: chain Z residue 324 LEU Chi-restraints excluded: chain Z residue 431 VAL Chi-restraints excluded: chain Z residue 449 ILE Chi-restraints excluded: chain a residue 222 VAL Chi-restraints excluded: chain b residue 86 MET Chi-restraints excluded: chain b residue 105 LEU Chi-restraints excluded: chain b residue 193 CYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 362 ASP Chi-restraints excluded: chain d residue 431 VAL Chi-restraints excluded: chain e residue 45 LEU Chi-restraints excluded: chain e residue 222 VAL Chi-restraints excluded: chain f residue 194 VAL Chi-restraints excluded: chain f residue 222 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 68 ASP Chi-restraints excluded: chain g residue 137 ARG Chi-restraints excluded: chain h residue 56 SER Chi-restraints excluded: chain h residue 60 ASN Chi-restraints excluded: chain h residue 362 ASP Chi-restraints excluded: chain h residue 431 VAL Chi-restraints excluded: chain h residue 488 ASP Chi-restraints excluded: chain i residue 183 THR Chi-restraints excluded: chain j residue 43 PHE Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 194 VAL Chi-restraints excluded: chain j residue 208 LEU Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain l residue 289 VAL Chi-restraints excluded: chain l residue 362 ASP Chi-restraints excluded: chain l residue 431 VAL Chi-restraints excluded: chain m residue 198 LEU Chi-restraints excluded: chain m residue 222 VAL Chi-restraints excluded: chain n residue 43 PHE Chi-restraints excluded: chain n residue 118 MET Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 194 VAL Chi-restraints excluded: chain o residue 1 MET Chi-restraints excluded: chain o residue 68 ASP Chi-restraints excluded: chain o residue 170 SER Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain p residue 92 LYS Chi-restraints excluded: chain p residue 190 SER Chi-restraints excluded: chain p residue 431 VAL Chi-restraints excluded: chain p residue 449 ILE Chi-restraints excluded: chain p residue 459 GLN Chi-restraints excluded: chain q residue 183 THR Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 222 VAL Chi-restraints excluded: chain r residue 108 GLU Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain s residue 68 ASP Chi-restraints excluded: chain t residue 56 SER Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain t residue 289 VAL Chi-restraints excluded: chain t residue 318 LEU Chi-restraints excluded: chain t residue 362 ASP Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain u residue 183 THR Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 51 SER Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 135 LEU Chi-restraints excluded: chain v residue 194 VAL Chi-restraints excluded: chain v residue 222 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1524 random chunks: chunk 741 optimal weight: 20.0000 chunk 960 optimal weight: 5.9990 chunk 1287 optimal weight: 5.9990 chunk 370 optimal weight: 20.0000 chunk 1114 optimal weight: 30.0000 chunk 178 optimal weight: 0.9990 chunk 335 optimal weight: 2.9990 chunk 1210 optimal weight: 7.9990 chunk 506 optimal weight: 20.0000 chunk 1243 optimal weight: 8.9990 chunk 153 optimal weight: 2.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 237 ASN ** F 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 333 GLN H 237 ASN ** J 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 GLN N 333 GLN ** R 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 558 ASN ** V 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 333 GLN ** Z 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 237 ASN ** d 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 333 GLN ** d 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 ASN h 333 GLN j 237 ASN ** l 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 124 ASN ** p 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 333 GLN t 539 ASN t 558 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.162132 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.104784 restraints weight = 209104.410| |-----------------------------------------------------------------------------| r_work (start): 0.3104 rms_B_bonded: 3.75 r_work: 0.2846 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work: 0.2728 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.2728 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2708 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2708 r_free = 0.2708 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2708 r_free = 0.2708 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2708 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8704 moved from start: 0.1078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 122232 Z= 0.303 Angle : 0.546 13.686 165024 Z= 0.277 Chirality : 0.043 0.318 18624 Planarity : 0.003 0.040 21468 Dihedral : 4.300 24.305 16469 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 1.21 % Allowed : 19.54 % Favored : 79.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.64 % 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: 1.04 (0.07), residues: 15396 helix: 2.21 (0.07), residues: 5208 sheet: 0.40 (0.10), residues: 2832 loop : -0.27 (0.07), residues: 7356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 377 HIS 0.008 0.001 HIS p 417 PHE 0.025 0.001 PHE H 43 TYR 0.022 0.001 TYR I 15 ARG 0.007 0.000 ARG i 255 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53874.50 seconds wall clock time: 930 minutes 38.95 seconds (55838.95 seconds total)