Starting phenix.real_space_refine on Thu Mar 21 03:19:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7naq_24278/03_2024/7naq_24278_updated.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 44789 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 6 5.49 5 S 304 5.16 5 C 38029 2.51 5 N 10415 2.21 5 O 10330 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 241": "OE1" <-> "OE2" Residue "B GLU 242": "OE1" <-> "OE2" Residue "B GLU 243": "OE1" <-> "OE2" Residue "C GLU 197": "OE1" <-> "OE2" Residue "C GLU 231": "OE1" <-> "OE2" Residue "D GLU 7": "OE1" <-> "OE2" Residue "D GLU 95": "OE1" <-> "OE2" Residue "D GLU 136": "OE1" <-> "OE2" Residue "D PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 173": "OE1" <-> "OE2" Residue "F GLU 93": "OE1" <-> "OE2" Residue "F PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 97": "OE1" <-> "OE2" Residue "G PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 64": "OE1" <-> "OE2" Residue "H ARG 81": "NH1" <-> "NH2" Residue "I TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "I GLU 143": "OE1" <-> "OE2" Residue "I GLU 150": "OE1" <-> "OE2" Residue "J GLU 40": "OE1" <-> "OE2" Residue "K GLU 56": "OE1" <-> "OE2" Residue "K GLU 67": "OE1" <-> "OE2" Residue "K GLU 181": "OE1" <-> "OE2" Residue "K GLU 197": "OE1" <-> "OE2" Residue "L PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 115": "OE1" <-> "OE2" Residue "M GLU 17": "OE1" <-> "OE2" Residue "M GLU 133": "OE1" <-> "OE2" Residue "M GLU 170": "OE1" <-> "OE2" Residue "M GLU 194": "OE1" <-> "OE2" Residue "O GLU 22": "OE1" <-> "OE2" Residue "O PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 103": "OE1" <-> "OE2" Residue "Q PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 125": "OE1" <-> "OE2" Residue "R PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 232": "NH1" <-> "NH2" Residue "U GLU 19": "OE1" <-> "OE2" Residue "U GLU 26": "OE1" <-> "OE2" Residue "U GLU 97": "OE1" <-> "OE2" Residue "V GLU 139": "OE1" <-> "OE2" Residue "V GLU 147": "OE1" <-> "OE2" Residue "V GLU 149": "OE1" <-> "OE2" Residue "W PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 143": "OE1" <-> "OE2" Residue "W GLU 150": "OE1" <-> "OE2" Residue "X GLU 58": "OE1" <-> "OE2" Residue "X GLU 166": "OE1" <-> "OE2" Residue "Y GLU 56": "OE1" <-> "OE2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y GLU 72": "OE1" <-> "OE2" Residue "Z TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 184": "OE1" <-> "OE2" Residue "a GLU 119": "OE1" <-> "OE2" Residue "a GLU 198": "OE1" <-> "OE2" Residue "b GLU 151": "OE1" <-> "OE2" Residue "c TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 195": "OE1" <-> "OE2" Residue "c PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 569": "OE1" <-> "OE2" Residue "c GLU 735": "OE1" <-> "OE2" Residue "c GLU 866": "OE1" <-> "OE2" Residue "c GLU 1068": "OE1" <-> "OE2" Residue "c GLU 1164": "OE1" <-> "OE2" Residue "c GLU 1262": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 59084 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 1568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1568 Classifications: {'peptide': 217} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PTRANS': 9, 'TRANS': 207} Unresolved non-hydrogen bonds: 128 Unresolved non-hydrogen angles: 158 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 16, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 91 Chain: "B" Number of atoms: 1603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1603 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 60} Link IDs: {'PTRANS': 4, 'TRANS': 223} Chain breaks: 1 Unresolved non-hydrogen bonds: 197 Unresolved non-hydrogen angles: 236 Unresolved non-hydrogen dihedrals: 164 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 7, 'PHE:plan': 2, 'GLU:plan': 17, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 127 Chain: "C" Number of atoms: 1596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1596 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 57} Link IDs: {'PTRANS': 5, 'TRANS': 219} Chain breaks: 1 Unresolved non-hydrogen bonds: 182 Unresolved non-hydrogen angles: 221 Unresolved non-hydrogen dihedrals: 146 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 6, 'GLU:plan': 16, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 118 Chain: "D" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1616 Classifications: {'peptide': 229} Incomplete info: {'truncation_to_alanine': 50} Link IDs: {'PTRANS': 7, 'TRANS': 221} Chain breaks: 2 Unresolved non-hydrogen bonds: 149 Unresolved non-hydrogen angles: 180 Unresolved non-hydrogen dihedrals: 118 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 18, 'ARG:plan': 1, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 103 Chain: "E" Number of atoms: 1806 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1806 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 10, 'TRANS': 229} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 106 Unresolved non-hydrogen dihedrals: 70 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 7, 'ARG:plan': 1, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 62 Chain: "F" Number of atoms: 1800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1800 Classifications: {'peptide': 244} Incomplete info: {'truncation_to_alanine': 38} Link IDs: {'PTRANS': 5, 'TRANS': 238} Unresolved non-hydrogen bonds: 105 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 10, 'ASN:plan1': 1, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 61 Chain: "G" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1742 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 39} Link IDs: {'PTRANS': 8, 'TRANS': 229} Unresolved non-hydrogen bonds: 124 Unresolved non-hydrogen angles: 147 Unresolved non-hydrogen dihedrals: 103 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 84 Chain: "H" Number of atoms: 1598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1598 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 61 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ARG:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 36 Chain: "I" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1548 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 32 Planarities with less than four sites: {'GLU:plan': 3, 'ASP%COO:plan': 1, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 36 Chain: "J" Number of atoms: 1519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1519 Classifications: {'peptide': 196} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 7, 'TRANS': 188} Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 62 Unresolved non-hydrogen dihedrals: 42 Planarities with less than four sites: {'GLU:plan': 7, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 39 Chain: "K" Number of atoms: 1518 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1518 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 33 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 27 Chain: "L" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1582 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 56 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 8} Unresolved non-hydrogen planarities: 51 Chain: "M" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1642 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 208} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 27 Chain: "N" Number of atoms: 1432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1432 Classifications: {'peptide': 202} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 6, 'TRANS': 195} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 64 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ASN:plan1': 1, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 61 Chain: "O" Number of atoms: 1677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1677 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 41} Link IDs: {'PTRANS': 10, 'TRANS': 219} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 146 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 13, 'ARG:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 88 Chain: "P" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1790 Classifications: {'peptide': 249} Incomplete info: {'truncation_to_alanine': 53} Link IDs: {'PTRANS': 5, 'TRANS': 243} Unresolved non-hydrogen bonds: 172 Unresolved non-hydrogen angles: 203 Unresolved non-hydrogen dihedrals: 141 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 19, 'ARG:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 111 Chain: "Q" Number of atoms: 1686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1686 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 57} Link IDs: {'PTRANS': 6, 'TRANS': 232} Chain breaks: 1 Unresolved non-hydrogen bonds: 201 Unresolved non-hydrogen angles: 238 Unresolved non-hydrogen dihedrals: 164 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 20, 'ARG:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 10} Unresolved non-hydrogen planarities: 139 Chain: "R" Number of atoms: 1648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1648 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 8, 'TRANS': 226} Unresolved non-hydrogen bonds: 152 Unresolved non-hydrogen angles: 183 Unresolved non-hydrogen dihedrals: 124 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 19, 'GLN:plan1': 1, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 105 Chain: "S" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 237, 1738 Classifications: {'peptide': 237} Incomplete info: {'truncation_to_alanine': 45} Link IDs: {'PTRANS': 9, 'TRANS': 227} Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 155 Unresolved non-hydrogen dihedrals: 105 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 11, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 8} Unresolved non-hydrogen planarities: 90 Chain: "T" Number of atoms: 1773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1773 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 38} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 108 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 90 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 11, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 59 Chain: "U" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1792 Classifications: {'peptide': 244} Incomplete info: {'truncation_to_alanine': 39} Link IDs: {'PTRANS': 8, 'TRANS': 235} Unresolved non-hydrogen bonds: 112 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 93 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 1, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 68 Chain: "V" Number of atoms: 1604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1604 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 211} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 55 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 3, 'ASN:plan1': 1, 'ARG:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 38 Chain: "W" Number of atoms: 1528 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1528 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 53 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "X" Number of atoms: 1514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1514 Classifications: {'peptide': 197} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 8, 'TRANS': 188} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 50 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 1, 'ASP:plan': 8} Unresolved non-hydrogen planarities: 49 Chain: "Y" Number of atoms: 1509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1509 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 2, 'TRANS': 197} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 24 Chain: "Z" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1582 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 56 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 7, 'ARG:plan': 2, 'ASP%COO:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 56 Chain: "a" Number of atoms: 1635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1635 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 7, 'TRANS': 208} Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 44 Planarities with less than four sites: {'GLU:plan': 5, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 29 Chain: "b" Number of atoms: 1468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1468 Classifications: {'peptide': 203} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 7, 'TRANS': 195} Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 8, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 38 Chain: "c" Number of atoms: 13570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1800, 13570 Unusual residues: {'IHP': 1} Classifications: {'peptide': 1799, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 349} Link IDs: {'PCIS': 1, 'PTRANS': 94, 'TRANS': 1703, None: 1} Not linked: pdbres="ALA c1843 " pdbres="IHP c1901 " Chain breaks: 2 Unresolved non-hydrogen bonds: 1025 Unresolved non-hydrogen angles: 1225 Unresolved non-hydrogen dihedrals: 829 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 12, 'HIS:plan': 1, 'ASN:plan1': 10, 'ASP:plan': 54, 'PHE:plan': 1, 'GLU:plan': 81, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 635 Time building chain proxies: 23.15, per 1000 atoms: 0.39 Number of scatterers: 59084 At special positions: 0 Unit cell: (144.656, 139.794, 230.964, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 304 16.00 P 6 15.00 O 10330 8.00 N 10415 7.00 C 38029 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: 18.26 Conformation dependent library (CDL) restraints added in 8.4 seconds 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14876 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 241 helices and 64 sheets defined 42.9% alpha, 15.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.68 Creating SS restraints... Processing helix chain 'A' and resid 17 through 29 Processing helix chain 'A' and resid 58 through 60 No H-bonds generated for 'chain 'A' and resid 58 through 60' Processing helix chain 'A' and resid 79 through 100 Processing helix chain 'A' and resid 106 through 122 Processing helix chain 'A' and resid 166 through 176 Processing helix chain 'A' and resid 183 through 197 removed outlier: 3.584A pdb=" N SER A 197 " --> pdb=" O THR A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 231 Processing helix chain 'B' and resid 80 through 101 Processing helix chain 'B' and resid 107 through 122 Processing helix chain 'B' and resid 168 through 178 Processing helix chain 'B' and resid 186 through 200 Processing helix chain 'B' and resid 230 through 258 Processing helix chain 'C' and resid 17 through 28 Processing helix chain 'C' and resid 77 through 98 Processing helix chain 'C' and resid 104 through 116 Processing helix chain 'C' and resid 165 through 175 Processing helix chain 'C' and resid 178 through 182 Processing helix chain 'C' and resid 184 through 198 removed outlier: 3.874A pdb=" N VAL C 191 " --> pdb=" O THR C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 222 through 239 removed outlier: 3.751A pdb=" N TYR C 228 " --> pdb=" O GLU C 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 33 removed outlier: 4.469A pdb=" N LEU D 33 " --> pdb=" O GLU D 29 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 63 No H-bonds generated for 'chain 'D' and resid 61 through 63' Processing helix chain 'D' and resid 82 through 103 removed outlier: 4.391A pdb=" N THR D 87 " --> pdb=" O ALA D 83 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N LEU D 88 " --> pdb=" O ASP D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 120 Processing helix chain 'D' and resid 162 through 172 Processing helix chain 'D' and resid 179 through 194 Processing helix chain 'D' and resid 219 through 228 Processing helix chain 'E' and resid 5 through 7 No H-bonds generated for 'chain 'E' and resid 5 through 7' Processing helix chain 'E' and resid 20 through 31 removed outlier: 3.734A pdb=" N VAL E 29 " --> pdb=" O ALA E 25 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LYS E 30 " --> pdb=" O MET E 26 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLN E 31 " --> pdb=" O GLU E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 99 Processing helix chain 'E' and resid 105 through 121 Proline residue: E 119 - end of helix Processing helix chain 'E' and resid 165 through 180 removed outlier: 5.417A pdb=" N SER E 177 " --> pdb=" O GLU E 173 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N GLU E 178 " --> pdb=" O ARG E 174 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N MET E 180 " --> pdb=" O MET E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 184 through 198 removed outlier: 3.561A pdb=" N THR E 198 " --> pdb=" O ALA E 194 " (cutoff:3.500A) Processing helix chain 'E' and resid 227 through 235 Proline residue: E 231 - end of helix removed outlier: 3.765A pdb=" N GLY E 235 " --> pdb=" O PRO E 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 21 through 31 Processing helix chain 'F' and resid 81 through 102 Processing helix chain 'F' and resid 111 through 123 Processing helix chain 'F' and resid 169 through 177 Processing helix chain 'F' and resid 186 through 200 removed outlier: 3.593A pdb=" N LYS F 191 " --> pdb=" O ARG F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 218 through 220 No H-bonds generated for 'chain 'F' and resid 218 through 220' Processing helix chain 'F' and resid 229 through 243 Processing helix chain 'G' and resid 23 through 35 removed outlier: 3.657A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 105 Processing helix chain 'G' and resid 111 through 127 Processing helix chain 'G' and resid 172 through 184 Processing helix chain 'G' and resid 191 through 206 Processing helix chain 'G' and resid 212 through 214 No H-bonds generated for 'chain 'G' and resid 212 through 214' Processing helix chain 'G' and resid 232 through 243 Processing helix chain 'H' and resid 49 through 70 Processing helix chain 'H' and resid 76 through 90 Processing helix chain 'H' and resid 131 through 141 Processing helix chain 'H' and resid 148 through 165 Processing helix chain 'I' and resid 3 through 6 No H-bonds generated for 'chain 'I' and resid 3 through 6' Processing helix chain 'I' and resid 56 through 76 Processing helix chain 'I' and resid 83 through 97 removed outlier: 3.992A pdb=" N LYS I 97 " --> pdb=" O LEU I 93 " (cutoff:3.500A) Processing helix chain 'I' and resid 142 through 152 Processing helix chain 'I' and resid 159 through 176 removed outlier: 3.660A pdb=" N ARG I 176 " --> pdb=" O ASN I 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 52 through 71 Processing helix chain 'J' and resid 77 through 92 Processing helix chain 'J' and resid 134 through 146 removed outlier: 4.024A pdb=" N LEU J 138 " --> pdb=" O TYR J 134 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N SER J 141 " --> pdb=" O PHE J 137 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ILE J 142 " --> pdb=" O LEU J 138 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 170 Processing helix chain 'K' and resid 49 through 70 Processing helix chain 'K' and resid 76 through 90 removed outlier: 3.792A pdb=" N TYR K 90 " --> pdb=" O MET K 86 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 142 removed outlier: 3.619A pdb=" N VAL K 138 " --> pdb=" O TYR K 134 " (cutoff:3.500A) Processing helix chain 'K' and resid 149 through 166 Processing helix chain 'K' and resid 192 through 200 Processing helix chain 'L' and resid 58 through 79 Processing helix chain 'L' and resid 85 through 102 removed outlier: 3.741A pdb=" N ARG L 99 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG L 100 " --> pdb=" O LEU L 96 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N PHE L 101 " --> pdb=" O TYR L 97 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N PHE L 102 " --> pdb=" O SER L 98 " (cutoff:3.500A) Processing helix chain 'L' and resid 142 through 152 Proline residue: L 147 - end of helix Processing helix chain 'L' and resid 168 through 185 Processing helix chain 'M' and resid 57 through 77 removed outlier: 3.823A pdb=" N LEU M 77 " --> pdb=" O ASP M 73 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 101 Processing helix chain 'M' and resid 140 through 156 removed outlier: 4.944A pdb=" N ALA M 146 " --> pdb=" O ALA M 143 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N GLN M 147 " --> pdb=" O TYR M 144 " (cutoff:3.500A) Proline residue: M 148 - end of helix Processing helix chain 'M' and resid 162 through 179 Processing helix chain 'M' and resid 210 through 214 removed outlier: 3.609A pdb=" N HIS M 213 " --> pdb=" O ASP M 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 49 through 70 Processing helix chain 'N' and resid 76 through 89 Processing helix chain 'N' and resid 130 through 142 removed outlier: 3.736A pdb=" N SER N 133 " --> pdb=" O SER N 130 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLY N 137 " --> pdb=" O TYR N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 166 Processing helix chain 'N' and resid 191 through 193 No H-bonds generated for 'chain 'N' and resid 191 through 193' Processing helix chain 'O' and resid 19 through 29 Processing helix chain 'O' and resid 58 through 60 No H-bonds generated for 'chain 'O' and resid 58 through 60' Processing helix chain 'O' and resid 79 through 100 Processing helix chain 'O' and resid 106 through 122 Processing helix chain 'O' and resid 166 through 176 Processing helix chain 'O' and resid 183 through 197 Processing helix chain 'O' and resid 222 through 229 Processing helix chain 'P' and resid 19 through 30 Processing helix chain 'P' and resid 80 through 101 Processing helix chain 'P' and resid 107 through 123 Processing helix chain 'P' and resid 168 through 178 Processing helix chain 'P' and resid 186 through 200 Processing helix chain 'P' and resid 230 through 249 Processing helix chain 'Q' and resid 17 through 28 Processing helix chain 'Q' and resid 77 through 98 Processing helix chain 'Q' and resid 104 through 120 Processing helix chain 'Q' and resid 165 through 175 Processing helix chain 'Q' and resid 184 through 198 removed outlier: 3.939A pdb=" N VAL Q 198 " --> pdb=" O ALA Q 194 " (cutoff:3.500A) Processing helix chain 'Q' and resid 222 through 239 Processing helix chain 'R' and resid 22 through 33 Processing helix chain 'R' and resid 61 through 63 No H-bonds generated for 'chain 'R' and resid 61 through 63' Processing helix chain 'R' and resid 82 through 103 removed outlier: 4.204A pdb=" N THR R 87 " --> pdb=" O ALA R 83 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU R 88 " --> pdb=" O ASP R 84 " (cutoff:3.500A) Processing helix chain 'R' and resid 109 through 120 removed outlier: 3.873A pdb=" N LEU R 119 " --> pdb=" O ALA R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 184 Processing helix chain 'R' and resid 191 through 205 Processing helix chain 'R' and resid 231 through 240 Processing helix chain 'S' and resid 4 through 8 removed outlier: 3.962A pdb=" N ASN S 8 " --> pdb=" O ASN S 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 4 through 8' Processing helix chain 'S' and resid 20 through 31 Processing helix chain 'S' and resid 78 through 99 Processing helix chain 'S' and resid 105 through 121 Proline residue: S 119 - end of helix Processing helix chain 'S' and resid 165 through 174 Processing helix chain 'S' and resid 176 through 181 removed outlier: 4.073A pdb=" N MET S 180 " --> pdb=" O MET S 176 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU S 181 " --> pdb=" O SER S 177 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 176 through 181' Processing helix chain 'S' and resid 184 through 198 Processing helix chain 'S' and resid 226 through 234 removed outlier: 3.539A pdb=" N SER S 230 " --> pdb=" O ASP S 226 " (cutoff:3.500A) Proline residue: S 231 - end of helix Processing helix chain 'T' and resid 21 through 32 Processing helix chain 'T' and resid 81 through 102 Processing helix chain 'T' and resid 108 through 124 removed outlier: 3.880A pdb=" N TYR T 122 " --> pdb=" O TYR T 118 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N THR T 123 " --> pdb=" O VAL T 119 " (cutoff:3.500A) Processing helix chain 'T' and resid 169 through 178 removed outlier: 3.708A pdb=" N GLU T 175 " --> pdb=" O ALA T 171 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS T 178 " --> pdb=" O THR T 174 " (cutoff:3.500A) Processing helix chain 'T' and resid 186 through 200 removed outlier: 4.429A pdb=" N LYS T 191 " --> pdb=" O ARG T 187 " (cutoff:3.500A) Processing helix chain 'T' and resid 218 through 220 No H-bonds generated for 'chain 'T' and resid 218 through 220' Processing helix chain 'T' and resid 229 through 243 Processing helix chain 'U' and resid 23 through 35 removed outlier: 3.673A pdb=" N GLY U 35 " --> pdb=" O ALA U 31 " (cutoff:3.500A) Processing helix chain 'U' and resid 84 through 105 Processing helix chain 'U' and resid 111 through 127 Processing helix chain 'U' and resid 172 through 185 Processing helix chain 'U' and resid 191 through 206 Processing helix chain 'U' and resid 212 through 214 No H-bonds generated for 'chain 'U' and resid 212 through 214' Processing helix chain 'U' and resid 232 through 244 Processing helix chain 'V' and resid 49 through 70 Processing helix chain 'V' and resid 76 through 89 Processing helix chain 'V' and resid 129 through 140 removed outlier: 4.406A pdb=" N LEU V 132 " --> pdb=" O SER V 129 " (cutoff:3.500A) Processing helix chain 'V' and resid 148 through 165 Processing helix chain 'W' and resid 3 through 6 No H-bonds generated for 'chain 'W' and resid 3 through 6' Processing helix chain 'W' and resid 56 through 77 Processing helix chain 'W' and resid 83 through 97 removed outlier: 3.867A pdb=" N LYS W 97 " --> pdb=" O LEU W 93 " (cutoff:3.500A) Processing helix chain 'W' and resid 142 through 152 Processing helix chain 'W' and resid 159 through 176 removed outlier: 3.875A pdb=" N ARG W 176 " --> pdb=" O ASN W 172 " (cutoff:3.500A) Processing helix chain 'X' and resid 52 through 71 Processing helix chain 'X' and resid 77 through 93 removed outlier: 3.897A pdb=" N ARG X 93 " --> pdb=" O ALA X 89 " (cutoff:3.500A) Processing helix chain 'X' and resid 134 through 146 removed outlier: 4.164A pdb=" N LEU X 138 " --> pdb=" O TYR X 134 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N SER X 141 " --> pdb=" O PHE X 137 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE X 142 " --> pdb=" O LEU X 138 " (cutoff:3.500A) Processing helix chain 'X' and resid 153 through 170 Processing helix chain 'Y' and resid 49 through 70 Processing helix chain 'Y' and resid 76 through 90 removed outlier: 3.674A pdb=" N GLN Y 89 " --> pdb=" O ASN Y 85 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N TYR Y 90 " --> pdb=" O MET Y 86 " (cutoff:3.500A) Processing helix chain 'Y' and resid 132 through 142 removed outlier: 3.846A pdb=" N GLY Y 137 " --> pdb=" O VAL Y 133 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL Y 138 " --> pdb=" O TYR Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 149 through 166 Processing helix chain 'Y' and resid 192 through 199 Processing helix chain 'Z' and resid 58 through 79 Processing helix chain 'Z' and resid 85 through 99 removed outlier: 3.638A pdb=" N ARG Z 99 " --> pdb=" O ILE Z 95 " (cutoff:3.500A) Processing helix chain 'Z' and resid 142 through 152 Proline residue: Z 147 - end of helix Processing helix chain 'Z' and resid 168 through 185 Processing helix chain 'a' and resid 57 through 77 Processing helix chain 'a' and resid 85 through 102 Processing helix chain 'a' and resid 140 through 156 removed outlier: 4.844A pdb=" N ALA a 146 " --> pdb=" O ALA a 143 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N GLN a 147 " --> pdb=" O TYR a 144 " (cutoff:3.500A) Proline residue: a 148 - end of helix Processing helix chain 'a' and resid 162 through 179 Processing helix chain 'a' and resid 210 through 215 removed outlier: 3.674A pdb=" N MET a 214 " --> pdb=" O ASP a 210 " (cutoff:3.500A) Processing helix chain 'b' and resid 49 through 70 Processing helix chain 'b' and resid 76 through 89 Processing helix chain 'b' and resid 132 through 142 removed outlier: 5.086A pdb=" N GLY b 137 " --> pdb=" O SER b 133 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N TYR b 138 " --> pdb=" O TYR b 134 " (cutoff:3.500A) Processing helix chain 'b' and resid 149 through 166 Processing helix chain 'b' and resid 191 through 193 No H-bonds generated for 'chain 'b' and resid 191 through 193' Processing helix chain 'c' and resid 33 through 37 Processing helix chain 'c' and resid 41 through 65 removed outlier: 3.857A pdb=" N ASP c 45 " --> pdb=" O ALA c 41 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ALA c 46 " --> pdb=" O GLU c 42 " (cutoff:3.500A) Processing helix chain 'c' and resid 68 through 86 removed outlier: 5.213A pdb=" N LEU c 73 " --> pdb=" O TRP c 69 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N PHE c 74 " --> pdb=" O PRO c 70 " (cutoff:3.500A) Processing helix chain 'c' and resid 92 through 106 Processing helix chain 'c' and resid 113 through 127 removed outlier: 4.255A pdb=" N GLY c 118 " --> pdb=" O SER c 114 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE c 119 " --> pdb=" O MET c 115 " (cutoff:3.500A) Processing helix chain 'c' and resid 130 through 132 No H-bonds generated for 'chain 'c' and resid 130 through 132' Processing helix chain 'c' and resid 143 through 152 Processing helix chain 'c' and resid 156 through 159 No H-bonds generated for 'chain 'c' and resid 156 through 159' Processing helix chain 'c' and resid 170 through 181 Processing helix chain 'c' and resid 188 through 199 Proline residue: c 198 - end of helix Processing helix chain 'c' and resid 205 through 217 Processing helix chain 'c' and resid 224 through 226 No H-bonds generated for 'chain 'c' and resid 224 through 226' Processing helix chain 'c' and resid 232 through 244 removed outlier: 4.705A pdb=" N ASP c 236 " --> pdb=" O LYS c 232 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLU c 237 " --> pdb=" O LEU c 233 " (cutoff:3.500A) Processing helix chain 'c' and resid 250 through 265 removed outlier: 4.206A pdb=" N GLN c 254 " --> pdb=" O GLN c 250 " (cutoff:3.500A) Processing helix chain 'c' and resid 276 through 287 Processing helix chain 'c' and resid 308 through 318 Processing helix chain 'c' and resid 325 through 336 Processing helix chain 'c' and resid 338 through 341 No H-bonds generated for 'chain 'c' and resid 338 through 341' Processing helix chain 'c' and resid 343 through 345 No H-bonds generated for 'chain 'c' and resid 343 through 345' Processing helix chain 'c' and resid 348 through 372 removed outlier: 4.087A pdb=" N LEU c 360 " --> pdb=" O LEU c 357 " (cutoff:3.500A) Proline residue: c 361 - end of helix removed outlier: 3.543A pdb=" N ARG c 372 " --> pdb=" O HIS c 369 " (cutoff:3.500A) Processing helix chain 'c' and resid 390 through 409 removed outlier: 5.055A pdb=" N GLN c 402 " --> pdb=" O GLN c 398 " (cutoff:3.500A) Proline residue: c 403 - end of helix removed outlier: 4.178A pdb=" N PHE c 409 " --> pdb=" O LEU c 405 " (cutoff:3.500A) Processing helix chain 'c' and resid 415 through 427 removed outlier: 3.962A pdb=" N MET c 427 " --> pdb=" O ASN c 423 " (cutoff:3.500A) Processing helix chain 'c' and resid 429 through 445 Proline residue: c 434 - end of helix Proline residue: c 442 - end of helix Processing helix chain 'c' and resid 450 through 469 removed outlier: 3.680A pdb=" N THR c 454 " --> pdb=" O PRO c 450 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ARG c 465 " --> pdb=" O ILE c 461 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N SER c 466 " --> pdb=" O GLY c 462 " (cutoff:3.500A) Processing helix chain 'c' and resid 477 through 490 removed outlier: 3.930A pdb=" N HIS c 480 " --> pdb=" O GLY c 477 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LEU c 482 " --> pdb=" O THR c 479 " (cutoff:3.500A) Proline residue: c 483 - end of helix Proline residue: c 490 - end of helix Processing helix chain 'c' and resid 497 through 513 Processing helix chain 'c' and resid 520 through 524 removed outlier: 3.528A pdb=" N GLN c 524 " --> pdb=" O SER c 520 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 520 through 524' Processing helix chain 'c' and resid 531 through 559 removed outlier: 4.238A pdb=" N ALA c 541 " --> pdb=" O CYS c 537 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLU c 542 " --> pdb=" O SER c 538 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N PHE c 543 " --> pdb=" O ALA c 539 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N GLU c 544 " --> pdb=" O THR c 540 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ASP c 545 " --> pdb=" O ALA c 541 " (cutoff:3.500A) Processing helix chain 'c' and resid 577 through 596 Processing helix chain 'c' and resid 599 through 615 Processing helix chain 'c' and resid 623 through 637 Processing helix chain 'c' and resid 639 through 657 Proline residue: c 648 - end of helix Processing helix chain 'c' and resid 662 through 665 No H-bonds generated for 'chain 'c' and resid 662 through 665' Processing helix chain 'c' and resid 671 through 684 Processing helix chain 'c' and resid 688 through 693 removed outlier: 4.229A pdb=" N LEU c 693 " --> pdb=" O ARG c 689 " (cutoff:3.500A) Processing helix chain 'c' and resid 696 through 705 Processing helix chain 'c' and resid 714 through 729 Processing helix chain 'c' and resid 753 through 755 No H-bonds generated for 'chain 'c' and resid 753 through 755' Processing helix chain 'c' and resid 774 through 799 removed outlier: 4.099A pdb=" N GLN c 789 " --> pdb=" O ASP c 785 " (cutoff:3.500A) Proline residue: c 790 - end of helix Processing helix chain 'c' and resid 807 through 823 Processing helix chain 'c' and resid 864 through 882 Processing helix chain 'c' and resid 887 through 902 Processing helix chain 'c' and resid 908 through 924 Processing helix chain 'c' and resid 937 through 953 Processing helix chain 'c' and resid 962 through 975 Processing helix chain 'c' and resid 980 through 996 Processing helix chain 'c' and resid 1000 through 1011 removed outlier: 3.501A pdb=" N ILE c1004 " --> pdb=" O CYS c1000 " (cutoff:3.500A) Proline residue: c1006 - end of helix removed outlier: 3.576A pdb=" N PHE c1011 " --> pdb=" O LEU c1007 " (cutoff:3.500A) Processing helix chain 'c' and resid 1021 through 1032 Processing helix chain 'c' and resid 1046 through 1061 removed outlier: 3.659A pdb=" N GLN c1051 " --> pdb=" O ASP c1047 " (cutoff:3.500A) Proline residue: c1054 - end of helix removed outlier: 4.346A pdb=" N GLY c1060 " --> pdb=" O ILE c1056 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N LEU c1061 " --> pdb=" O VAL c1057 " (cutoff:3.500A) Processing helix chain 'c' and resid 1070 through 1086 Processing helix chain 'c' and resid 1098 through 1109 Processing helix chain 'c' and resid 1122 through 1154 Processing helix chain 'c' and resid 1161 through 1174 Processing helix chain 'c' and resid 1183 through 1193 Processing helix chain 'c' and resid 1198 through 1215 Processing helix chain 'c' and resid 1226 through 1230 Processing helix chain 'c' and resid 1260 through 1265 Processing helix chain 'c' and resid 1305 through 1314 removed outlier: 3.619A pdb=" N ILE c1309 " --> pdb=" O ALA c1305 " (cutoff:3.500A) Processing helix chain 'c' and resid 1316 through 1327 Processing helix chain 'c' and resid 1339 through 1352 Processing helix chain 'c' and resid 1357 through 1369 Proline residue: c1362 - end of helix removed outlier: 3.524A pdb=" N ALA c1369 " --> pdb=" O GLU c1365 " (cutoff:3.500A) Processing helix chain 'c' and resid 1373 through 1392 removed outlier: 4.151A pdb=" N LYS c1391 " --> pdb=" O ILE c1387 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N HIS c1392 " --> pdb=" O ARG c1388 " (cutoff:3.500A) Processing helix chain 'c' and resid 1395 through 1414 Proline residue: c1407 - end of helix Processing helix chain 'c' and resid 1421 through 1432 Processing helix chain 'c' and resid 1438 through 1449 removed outlier: 5.069A pdb=" N TRP c1442 " --> pdb=" O LYS c1439 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU c1448 " --> pdb=" O GLU c1445 " (cutoff:3.500A) Processing helix chain 'c' and resid 1460 through 1474 Processing helix chain 'c' and resid 1480 through 1495 removed outlier: 6.019A pdb=" N ARG c1485 " --> pdb=" O GLU c1481 " (cutoff:3.500A) Proline residue: c1492 - end of helix removed outlier: 5.386A pdb=" N THR c1495 " --> pdb=" O GLU c1491 " (cutoff:3.500A) Processing helix chain 'c' and resid 1499 through 1513 Processing helix chain 'c' and resid 1530 through 1541 Processing helix chain 'c' and resid 1564 through 1584 Processing helix chain 'c' and resid 1596 through 1606 Proline residue: c1601 - end of helix removed outlier: 3.755A pdb=" N ILE c1606 " --> pdb=" O PHE c1603 " (cutoff:3.500A) Processing helix chain 'c' and resid 1618 through 1630 Processing helix chain 'c' and resid 1636 through 1650 Proline residue: c1640 - end of helix Processing helix chain 'c' and resid 1655 through 1670 Processing helix chain 'c' and resid 1673 through 1678 Processing helix chain 'c' and resid 1680 through 1695 removed outlier: 3.657A pdb=" N GLU c1695 " --> pdb=" O ILE c1691 " (cutoff:3.500A) Processing helix chain 'c' and resid 1699 through 1715 Processing helix chain 'c' and resid 1722 through 1732 Processing helix chain 'c' and resid 1754 through 1772 removed outlier: 3.564A pdb=" N LYS c1758 " --> pdb=" O ALA c1754 " (cutoff:3.500A) Processing helix chain 'c' and resid 1781 through 1793 removed outlier: 3.732A pdb=" N HIS c1791 " --> pdb=" O ASN c1787 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ASN c1793 " --> pdb=" O SER c1789 " (cutoff:3.500A) Processing helix chain 'c' and resid 1798 through 1823 removed outlier: 4.859A pdb=" N ASP c1815 " --> pdb=" O ARG c1811 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N ASN c1816 " --> pdb=" O THR c1812 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TRP c1817 " --> pdb=" O HIS c1813 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N GLN c1818 " --> pdb=" O HIS c1814 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N GLU c1819 " --> pdb=" O ASP c1815 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLN c1822 " --> pdb=" O GLN c1818 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLN c1823 " --> pdb=" O GLU c1819 " (cutoff:3.500A) Processing helix chain 'c' and resid 1826 through 1833 Processing sheet with id= A, first strand: chain 'A' and resid 159 through 162 Processing sheet with id= B, first strand: chain 'A' and resid 71 through 77 Processing sheet with id= C, first strand: chain 'B' and resid 161 through 165 Processing sheet with id= D, first strand: chain 'B' and resid 72 through 76 Processing sheet with id= E, first strand: chain 'C' and resid 158 through 161 Processing sheet with id= F, first strand: chain 'C' and resid 69 through 75 Processing sheet with id= G, first strand: chain 'D' and resid 155 through 158 Processing sheet with id= H, first strand: chain 'D' and resid 74 through 79 removed outlier: 4.126A pdb=" N ALA D 128 " --> pdb=" O SER D 79 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'E' and resid 158 through 161 Processing sheet with id= J, first strand: chain 'E' and resid 63 through 65 Processing sheet with id= K, first strand: chain 'F' and resid 162 through 165 Processing sheet with id= L, first strand: chain 'F' and resid 73 through 77 Processing sheet with id= M, first strand: chain 'G' and resid 165 through 169 removed outlier: 5.747A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'G' and resid 160 through 162 removed outlier: 6.804A pdb=" N CYS G 78 " --> pdb=" O LYS G 71 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LYS G 71 " --> pdb=" O CYS G 78 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N MET G 80 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N LEU G 69 " --> pdb=" O MET G 80 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'H' and resid 124 through 127 Processing sheet with id= P, first strand: chain 'H' and resid 34 through 36 removed outlier: 3.526A pdb=" N CYS H 43 " --> pdb=" O HIS H 35 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'H' and resid 20 through 22 removed outlier: 5.734A pdb=" N GLU H 22 " --> pdb=" O VAL H 26 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N VAL H 26 " --> pdb=" O GLU H 22 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'I' and resid 135 through 139 removed outlier: 5.832A pdb=" N ALA I 9 " --> pdb=" O ASP I 24 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL I 184 " --> pdb=" O LEU I 199 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'I' and resid 41 through 43 removed outlier: 4.334A pdb=" N ILE I 120 " --> pdb=" O THR I 132 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR I 132 " --> pdb=" O ILE I 120 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'J' and resid 129 through 132 Processing sheet with id= U, first strand: chain 'J' and resid 42 through 48 Processing sheet with id= V, first strand: chain 'K' and resid 125 through 129 removed outlier: 3.883A pdb=" N SER K 188 " --> pdb=" O LEU K 176 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N HIS K 178 " --> pdb=" O ARG K 186 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ARG K 186 " --> pdb=" O HIS K 178 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'K' and resid 98 through 104 Processing sheet with id= X, first strand: chain 'K' and resid 20 through 22 removed outlier: 6.457A pdb=" N ALA K 22 " --> pdb=" O ILE K 26 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N ILE K 26 " --> pdb=" O ALA K 22 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'L' and resid 135 through 139 removed outlier: 4.750A pdb=" N THR L 11 " --> pdb=" O ASP L 26 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'L' and resid 43 through 45 removed outlier: 3.829A pdb=" N ASN L 108 " --> pdb=" O PHE L 124 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'L' and resid 29 through 31 removed outlier: 6.419A pdb=" N GLU L 31 " --> pdb=" O ILE L 35 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N ILE L 35 " --> pdb=" O GLU L 31 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'M' and resid 136 through 138 Processing sheet with id= AC, first strand: chain 'M' and resid 42 through 44 Processing sheet with id= AD, first strand: chain 'N' and resid 125 through 128 Processing sheet with id= AE, first strand: chain 'N' and resid 34 through 36 Processing sheet with id= AF, first strand: chain 'N' and resid 20 through 22 removed outlier: 6.461A pdb=" N THR N 22 " --> pdb=" O ILE N 26 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N ILE N 26 " --> pdb=" O THR N 22 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'O' and resid 159 through 162 Processing sheet with id= AH, first strand: chain 'O' and resid 71 through 77 removed outlier: 3.514A pdb=" N SER O 132 " --> pdb=" O SER O 76 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'P' and resid 161 through 164 Processing sheet with id= AJ, first strand: chain 'P' and resid 73 through 78 Processing sheet with id= AK, first strand: chain 'Q' and resid 158 through 161 Processing sheet with id= AL, first strand: chain 'Q' and resid 69 through 75 Processing sheet with id= AM, first strand: chain 'R' and resid 167 through 170 Processing sheet with id= AN, first strand: chain 'R' and resid 67 through 69 Processing sheet with id= AO, first strand: chain 'S' and resid 158 through 161 removed outlier: 3.696A pdb=" N ILE S 212 " --> pdb=" O TYR S 224 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'S' and resid 63 through 65 removed outlier: 3.580A pdb=" N LEU S 132 " --> pdb=" O THR S 147 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE S 144 " --> pdb=" O CYS S 156 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'T' and resid 162 through 165 Processing sheet with id= AR, first strand: chain 'T' and resid 66 through 68 Processing sheet with id= AS, first strand: chain 'U' and resid 165 through 169 removed outlier: 5.962A pdb=" N THR U 38 " --> pdb=" O GLN U 53 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'U' and resid 160 through 162 removed outlier: 6.815A pdb=" N CYS U 78 " --> pdb=" O LYS U 71 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LYS U 71 " --> pdb=" O CYS U 78 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N MET U 80 " --> pdb=" O LEU U 69 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N LEU U 69 " --> pdb=" O MET U 80 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'V' and resid 124 through 128 Processing sheet with id= AV, first strand: chain 'V' and resid 34 through 36 Processing sheet with id= AW, first strand: chain 'V' and resid 20 through 22 removed outlier: 5.856A pdb=" N GLU V 22 " --> pdb=" O VAL V 26 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N VAL V 26 " --> pdb=" O GLU V 22 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'W' and resid 135 through 139 removed outlier: 4.999A pdb=" N ALA W 9 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N VAL W 184 " --> pdb=" O LEU W 199 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'W' and resid 41 through 43 Processing sheet with id= AZ, first strand: chain 'X' and resid 129 through 132 removed outlier: 3.547A pdb=" N LEU X 4 " --> pdb=" O HIS X 132 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'X' and resid 42 through 48 Processing sheet with id= BB, first strand: chain 'Y' and resid 125 through 128 removed outlier: 3.852A pdb=" N SER Y 188 " --> pdb=" O LEU Y 176 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N HIS Y 178 " --> pdb=" O ARG Y 186 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N ARG Y 186 " --> pdb=" O HIS Y 178 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'Y' and resid 98 through 104 Processing sheet with id= BD, first strand: chain 'Y' and resid 20 through 22 removed outlier: 6.502A pdb=" N ALA Y 22 " --> pdb=" O ILE Y 26 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N ILE Y 26 " --> pdb=" O ALA Y 22 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'Z' and resid 135 through 139 removed outlier: 5.065A pdb=" N THR Z 11 " --> pdb=" O ASP Z 26 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'Z' and resid 50 through 56 removed outlier: 3.952A pdb=" N ASN Z 108 " --> pdb=" O PHE Z 124 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL Z 121 " --> pdb=" O ASP Z 133 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'a' and resid 6 through 8 Processing sheet with id= BH, first strand: chain 'a' and resid 136 through 138 Processing sheet with id= BI, first strand: chain 'a' and resid 49 through 55 removed outlier: 3.602A pdb=" N TYR a 132 " --> pdb=" O TYR a 124 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'b' and resid 125 through 128 Processing sheet with id= BK, first strand: chain 'b' and resid 34 through 36 Processing sheet with id= BL, first strand: chain 'b' and resid 20 through 22 removed outlier: 6.579A pdb=" N THR b 22 " --> pdb=" O ILE b 26 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE b 26 " --> pdb=" O THR b 22 " (cutoff:3.500A) 3219 hydrogen bonds defined for protein. 9213 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: 24.27 Time building geometry restraints manager: 20.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 17778 1.33 - 1.45: 10319 1.45 - 1.57: 31648 1.57 - 1.69: 6 1.69 - 1.81: 515 Bond restraints: 60266 Sorted by residual: bond pdb=" CA VAL c 647 " pdb=" CB VAL c 647 " ideal model delta sigma weight residual 1.539 1.518 0.021 5.40e-03 3.43e+04 1.50e+01 bond pdb=" O12 IHP c1901 " pdb=" P2 IHP c1901 " ideal model delta sigma weight residual 1.675 1.604 0.071 2.00e-02 2.50e+03 1.27e+01 bond pdb=" O14 IHP c1901 " pdb=" P4 IHP c1901 " ideal model delta sigma weight residual 1.671 1.606 0.065 2.00e-02 2.50e+03 1.07e+01 bond pdb=" CA GLY O 77 " pdb=" C GLY O 77 " ideal model delta sigma weight residual 1.520 1.479 0.041 1.26e-02 6.30e+03 1.06e+01 bond pdb=" O16 IHP c1901 " pdb=" P6 IHP c1901 " ideal model delta sigma weight residual 1.672 1.610 0.062 2.00e-02 2.50e+03 9.68e+00 ... (remaining 60261 not shown) Histogram of bond angle deviations from ideal: 94.51 - 102.43: 227 102.43 - 110.35: 16342 110.35 - 118.27: 30551 118.27 - 126.19: 34191 126.19 - 134.10: 758 Bond angle restraints: 82069 Sorted by residual: angle pdb=" N LYS P 54 " pdb=" CA LYS P 54 " pdb=" C LYS P 54 " ideal model delta sigma weight residual 112.72 105.74 6.98 1.28e+00 6.10e-01 2.97e+01 angle pdb=" N SER H 171 " pdb=" CA SER H 171 " pdb=" CB SER H 171 " ideal model delta sigma weight residual 114.17 108.25 5.92 1.14e+00 7.69e-01 2.69e+01 angle pdb=" N VAL C 98 " pdb=" CA VAL C 98 " pdb=" CB VAL C 98 " ideal model delta sigma weight residual 112.21 107.31 4.90 1.10e+00 8.26e-01 1.99e+01 angle pdb=" N ASP Z 191 " pdb=" CA ASP Z 191 " pdb=" CB ASP Z 191 " ideal model delta sigma weight residual 114.17 109.11 5.06 1.14e+00 7.69e-01 1.97e+01 angle pdb=" O GLY O 79 " pdb=" C GLY O 79 " pdb=" N PRO O 80 " ideal model delta sigma weight residual 121.07 122.66 -1.59 3.60e-01 7.72e+00 1.95e+01 ... (remaining 82064 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.58: 34727 28.58 - 57.17: 879 57.17 - 85.75: 104 85.75 - 114.33: 20 114.33 - 142.92: 2 Dihedral angle restraints: 35732 sinusoidal: 12556 harmonic: 23176 Sorted by residual: dihedral pdb=" CA VAL c1019 " pdb=" C VAL c1019 " pdb=" N THR c1020 " pdb=" CA THR c1020 " ideal model delta harmonic sigma weight residual 180.00 144.11 35.89 0 5.00e+00 4.00e-02 5.15e+01 dihedral pdb=" CA ASP c 670 " pdb=" C ASP c 670 " pdb=" N LYS c 671 " pdb=" CA LYS c 671 " ideal model delta harmonic sigma weight residual 180.00 -145.50 -34.50 0 5.00e+00 4.00e-02 4.76e+01 dihedral pdb=" CA HIS P 53 " pdb=" C HIS P 53 " pdb=" N LYS P 54 " pdb=" CA LYS P 54 " ideal model delta harmonic sigma weight residual 180.00 148.36 31.64 0 5.00e+00 4.00e-02 4.00e+01 ... (remaining 35729 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.991: 9678 0.991 - 1.983: 0 1.983 - 2.974: 0 2.974 - 3.965: 0 3.965 - 4.957: 4 Chirality restraints: 9682 Sorted by residual: chirality pdb=" C2 IHP c1901 " pdb=" C1 IHP c1901 " pdb=" C3 IHP c1901 " pdb=" O12 IHP c1901 " both_signs ideal model delta sigma weight residual False -2.52 2.44 -4.96 2.00e-01 2.50e+01 6.14e+02 chirality pdb=" C3 IHP c1901 " pdb=" C2 IHP c1901 " pdb=" C4 IHP c1901 " pdb=" O13 IHP c1901 " both_signs ideal model delta sigma weight residual False -2.34 2.37 -4.71 2.00e-01 2.50e+01 5.54e+02 chirality pdb=" C1 IHP c1901 " pdb=" C2 IHP c1901 " pdb=" C6 IHP c1901 " pdb=" O11 IHP c1901 " both_signs ideal model delta sigma weight residual False 2.32 -2.38 4.70 2.00e-01 2.50e+01 5.52e+02 ... (remaining 9679 not shown) Planarity restraints: 10439 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO O 80 " -0.017 2.00e-02 2.50e+03 3.54e-02 1.25e+01 pdb=" C PRO O 80 " 0.061 2.00e-02 2.50e+03 pdb=" O PRO O 80 " -0.023 2.00e-02 2.50e+03 pdb=" N ASP O 81 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU c1482 " -0.018 2.00e-02 2.50e+03 3.54e-02 1.25e+01 pdb=" C LEU c1482 " 0.061 2.00e-02 2.50e+03 pdb=" O LEU c1482 " -0.023 2.00e-02 2.50e+03 pdb=" N LEU c1483 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLN M 147 " -0.055 5.00e-02 4.00e+02 8.33e-02 1.11e+01 pdb=" N PRO M 148 " 0.144 5.00e-02 4.00e+02 pdb=" CA PRO M 148 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO M 148 " -0.046 5.00e-02 4.00e+02 ... (remaining 10436 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.58: 262 2.58 - 3.16: 51773 3.16 - 3.74: 96071 3.74 - 4.32: 131618 4.32 - 4.90: 219626 Nonbonded interactions: 499350 Sorted by model distance: nonbonded pdb=" OG1 THR V 21 " pdb=" O VAL V 25 " model vdw 1.994 2.440 nonbonded pdb=" OE2 GLU c 252 " pdb=" OH TYR c 306 " model vdw 2.014 2.440 nonbonded pdb=" O LEU N 75 " pdb=" OG1 THR N 78 " model vdw 2.033 2.440 nonbonded pdb=" O GLU H 205 " pdb=" OG1 THR H 208 " model vdw 2.089 2.440 nonbonded pdb=" OG1 THR Q 31 " pdb=" O ARG Q 163 " model vdw 2.133 2.440 ... (remaining 499345 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 16 through 50 or (resid 51 and (name N or name CA or name \ C or name O or name CB )) or resid 52 or (resid 53 and (name N or name CA or nam \ e C or name O or name CB )) or resid 54 through 135 or (resid 136 and (name N or \ name CA or name C or name O or name CB )) or resid 137 through 174 or (resid 17 \ 5 and (name N or name CA or name C or name O or name CB )) or resid 176 through \ 177 or (resid 178 through 186 and (name N or name CA or name C or name O or name \ CB )) or resid 187 through 223 or (resid 224 and (name N or name CA or name C o \ r name O or name CB )) or resid 225 through 231 or (resid 232 and (name N or nam \ e CA or name C or name O or name CB )))) selection = (chain 'O' and (resid 16 or (resid 17 and (name N or name CA or name C or name O \ or name CB )) or resid 18 through 21 or (resid 22 and (name N or name CA or nam \ e C or name O or name CB )) or resid 23 through 67 or (resid 68 and (name N or n \ ame CA or name C or name O or name CB )) or resid 69 through 75 or (resid 76 and \ (name N or name CA or name C or name O or name CB )) or resid 77 through 118 or \ (resid 119 and (name N or name CA or name C or name O or name CB )) or resid 12 \ 0 through 150 or (resid 151 and (name N or name CA or name C or name O or name C \ B )) or resid 152 through 182 or (resid 183 through 186 and (name N or name CA o \ r name C or name O or name CB )) or resid 187 through 202 or (resid 203 through \ 205 and (name N or name CA or name C or name O or name CB )) or resid 206 throug \ h 213 or (resid 214 through 215 and (name N or name CA or name C or name O or na \ me CB )) or resid 216 through 220 or (resid 221 and (name N or name CA or name C \ or name O or name CB )) or resid 222 or (resid 223 through 224 and (name N or n \ ame CA or name C or name O or name CB )) or resid 225 through 226 or (resid 227 \ and (name N or name CA or name C or name O or name CB )) or resid 228 through 23 \ 2)) } ncs_group { reference = (chain 'B' and (resid 30 through 40 or (resid 41 and (name N or name CA or name \ C or name O or name CB )) or resid 42 through 49 or (resid 50 through 51 and (na \ me N or name CA or name C or name O or name CB )) or resid 52 through 61 or (res \ id 62 through 63 and (name N or name CA or name C or name O or name CB )) or res \ id 64 through 69 or (resid 70 through 71 and (name N or name CA or name C or nam \ e O or name CB )) or resid 72 through 132 or (resid 133 and (name N or name CA o \ r name C or name O or name CB )) or resid 134 through 159 or (resid 160 through \ 161 and (name N or name CA or name C or name O or name CB )) or resid 162 throug \ h 176 or (resid 177 through 178 and (name N or name CA or name C or name O or na \ me CB )) or resid 179 or (resid 180 through 181 and (name N or name CA or name C \ or name O or name CB )) or resid 182 through 186 or (resid 187 through 189 and \ (name N or name CA or name C or name O or name CB )) or resid 190 through 198 or \ (resid 199 and (name N or name CA or name C or name O or name CB )) or resid 20 \ 0 or (resid 201 through 205 and (name N or name CA or name C or name O or name C \ B )) or resid 206 through 218 or (resid 219 through 220 and (name N or name CA o \ r name C or name O or name CB )) or resid 221 through 228 or (resid 229 and (nam \ e N or name CA or name C or name O or name CB )) or resid 230 or (resid 231 thro \ ugh 232 and (name N or name CA or name C or name O or name CB )) or resid 233 th \ rough 235 or (resid 236 and (name N or name CA or name C or name O or name CB )) \ or resid 237 or (resid 238 and (name N or name CA or name C or name O or name C \ B )) or resid 239 through 240 or (resid 241 through 250 and (name N or name CA o \ r name C or name O or name CB )))) selection = (chain 'P' and ((resid 30 through 31 and (name N or name CA or name C or name O \ or name CB )) or resid 32 through 56 or (resid 57 through 59 and (name N or name \ CA or name C or name O or name CB )) or resid 60 or (resid 61 through 63 and (n \ ame N or name CA or name C or name O or name CB )) or resid 64 through 74 or (re \ sid 75 and (name N or name CA or name C or name O or name CB )) or resid 76 thro \ ugh 78 or (resid 79 and (name N or name CA or name C or name O or name CB )) or \ resid 80 through 81 or (resid 82 through 84 and (name N or name CA or name C or \ name O or name CB )) or resid 85 through 88 or (resid 89 and (name N or name CA \ or name C or name O or name CB )) or resid 90 through 102 or (resid 103 and (nam \ e N or name CA or name C or name O or name CB )) or resid 104 through 106 or (re \ sid 107 and (name N or name CA or name C or name O or name CB )) or resid 108 th \ rough 114 or (resid 115 through 116 and (name N or name CA or name C or name O o \ r name CB )) or resid 117 or (resid 118 and (name N or name CA or name C or name \ O or name CB )) or resid 119 through 121 or (resid 122 through 123 and (name N \ or name CA or name C or name O or name CB )) or resid 126 or (resid 127 through \ 128 and (name N or name CA or name C or name O or name CB )) or resid 129 or (re \ sid 130 and (name N or name CA or name C or name O or name CB )) or resid 131 th \ rough 149 or (resid 150 through 151 and (name N or name CA or name C or name O o \ r name CB )) or resid 152 or (resid 153 and (name N or name CA or name C or name \ O or name CB )) or resid 154 through 175 or (resid 176 through 178 and (name N \ or name CA or name C or name O or name CB )) or resid 179 through 183 or (resid \ 184 through 185 and (name N or name CA or name C or name O or name CB )) or resi \ d 186 through 234 or (resid 235 through 236 and (name N or name CA or name C or \ name O or name CB )) or resid 237 through 250)) } ncs_group { reference = (chain 'C' and (resid 16 through 37 or (resid 38 through 39 and (name N or name \ CA or name C or name O or name CB )) or resid 40 through 45 or (resid 46 through \ 52 and (name N or name CA or name C or name O or name CB )) or resid 53 through \ 54 or (resid 55 through 56 and (name N or name CA or name C or name O or name C \ B )) or resid 57 through 65 or (resid 66 through 67 and (name N or name CA or na \ me C or name O or name CB )) or resid 68 through 89 or (resid 90 through 91 and \ (name N or name CA or name C or name O or name CB )) or resid 92 through 98 or ( \ resid 99 through 100 and (name N or name CA or name C or name O or name CB )) or \ resid 101 through 104 or (resid 105 and (name N or name CA or name C or name O \ or name CB )) or resid 106 through 149 or (resid 150 and (name N or name CA or n \ ame C or name O or name CB )) or resid 151 through 162 or (resid 163 and (name N \ or name CA or name C or name O or name CB )) or resid 164 through 173 or (resid \ 174 and (name N or name CA or name C or name O or name CB )) or resid 175 throu \ gh 183 or (resid 184 and (name N or name CA or name C or name O or name CB )) or \ resid 185 through 188 or (resid 189 and (name N or name CA or name C or name O \ or name CB )) or resid 190 through 192 or (resid 193 through 194 and (name N or \ name CA or name C or name O or name CB )) or resid 195 through 196 or (resid 197 \ through 198 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 99 through 211 or (resid 212 and (name N or name CA or name C or name O or name \ CB )) or resid 213 through 214 or (resid 215 through 216 and (name N or name CA \ or name C or name O or name CB )) or resid 217 through 226 or (resid 227 and (na \ me N or name CA or name C or name O or name CB )) or resid 228 through 240)) selection = (chain 'Q' and (resid 16 through 17 or (resid 18 and (name N or name CA or name \ C or name O or name CB )) or resid 19 or (resid 20 and (name N or name CA or nam \ e C or name O or name CB )) or resid 21 through 29 or (resid 30 and (name N or n \ ame CA or name C or name O or name CB )) or resid 31 through 38 or (resid 39 and \ (name N or name CA or name C or name O or name CB )) or resid 40 through 49 or \ (resid 50 through 52 and (name N or name CA or name C or name O or name CB )) or \ resid 53 through 62 or (resid 63 through 64 and (name N or name CA or name C or \ name O or name CB )) or resid 65 through 69 or (resid 70 and (name N or name CA \ or name C or name O or name CB )) or resid 71 through 90 or (resid 91 and (name \ N or name CA or name C or name O or name CB )) or resid 92 through 114 or (resi \ d 115 and (name N or name CA or name C or name O or name CB )) or resid 116 or ( \ resid 117 through 122 and (name N or name CA or name C or name O or name CB )) o \ r resid 123 through 151 or (resid 152 and (name N or name CA or name C or name O \ or name CB )) or resid 153 through 182 or (resid 183 through 184 and (name N or \ name CA or name C or name O or name CB )) or resid 185 through 186 or (resid 18 \ 7 and (name N or name CA or name C or name O or name CB )) or resid 188 through \ 197 or (resid 198 and (name N or name CA or name C or name O or name CB )) or re \ sid 199 through 217 or (resid 218 and (name N or name CA or name C or name O or \ name CB )) or resid 219 through 220 or (resid 221 and (name N or name CA or name \ C or name O or name CB )) or resid 222 through 240)) } ncs_group { reference = (chain 'D' and ((resid 7 through 9 and (name N or name CA or name C or name O or \ name CB )) or resid 10 through 41 or (resid 42 through 44 and (name N or name C \ A or name C or name O or name CB )) or resid 45 through 55 or (resid 56 and (nam \ e N or name CA or name C or name O or name CB )) or resid 57 through 68 or (resi \ d 69 and (name N or name CA or name C or name O or name CB )) or resid 70 throug \ h 135 or (resid 136 and (name N or name CA or name C or name O or name CB )) or \ resid 137 through 162 or (resid 163 and (name N or name CA or name C or name O o \ r name CB )) or resid 164 through 166 or (resid 167 through 168 and (name N or n \ ame CA or name C or name O or name CB )) or resid 169 through 179 or (resid 180 \ through 182 and (name N or name CA or name C or name O or name CB )) or resid 18 \ 3 through 185 or (resid 186 and (name N or name CA or name C or name O or name C \ B )) or resid 187 through 191 or (resid 192 and (name N or name CA or name C or \ name O or name CB )) or resid 193 through 215 or (resid 216 and (name N or name \ CA or name C or name O or name CB )) or resid 217 through 218 or (resid 219 thro \ ugh 221 and (name N or name CA or name C or name O or name CB )) or resid 222 th \ rough 229)) selection = (chain 'R' and (resid 7 through 22 or (resid 23 and (name N or name CA or name C \ or name O or name CB )) or resid 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 30 or (resid 31 through 33 and (n \ ame N or name CA or name C or name O or name CB )) or resid 34 or (resid 35 and \ (name N or name CA or name C or name O or name CB )) or resid 36 through 46 or ( \ resid 47 and (name N or name CA or name C or name O or name CB )) or resid 48 th \ rough 78 or (resid 79 and (name N or name CA or name C or name O or name CB )) o \ r resid 80 through 83 or (resid 84 through 85 and (name N or name CA or name C o \ r name O or name CB )) or resid 86 through 104 or (resid 105 and (name N or name \ CA or name C or name O or name CB )) or resid 106 through 109 or (resid 110 thr \ ough 111 and (name N or name CA or name C or name O or name CB )) or resid 112 t \ hrough 116 or (resid 117 and (name N or name CA or name C or name O or name CB ) \ ) or resid 118 through 121 or (resid 122 and (name N or name CA or name C or nam \ e O or name CB )) or (resid 135 and (name N or name CA or name C or name O or na \ me CB )) or resid 136 through 146 or (resid 147 through 148 and (name N or name \ CA or name C or name O or name CB )) or resid 149 through 165 or (resid 166 thro \ ugh 167 and (name N or name CA or name C or name O or name CB )) or resid 168 th \ rough 195 or (resid 196 and (name N or name CA or name C or name O or name CB )) \ or resid 197 through 232 or (resid 233 and (name N or name CA or name C or name \ O or name CB )) or resid 234 through 240 or (resid 241 and (name N or name CA o \ r name C or name O or name CB )))) } ncs_group { reference = (chain 'E' and ((resid 3 through 4 and (name N or name CA or name C or name O or \ name CB )) or resid 5 through 13 or (resid 14 and (name N or name CA or name C \ or name O or name CB )) or resid 15 through 29 or (resid 30 and (name N or name \ CA or name C or name O or name CB )) or resid 31 through 54 or (resid 55 and (na \ me N or name CA or name C or name O or name CB )) or resid 56 through 90 or (res \ id 91 and (name N or name CA or name C or name O or name CB )) or resid 92 throu \ gh 94 or (resid 95 and (name N or name CA or name C or name O or name CB )) or r \ esid 96 through 109 or (resid 110 and (name N or name CA or name C or name O or \ name CB )) or resid 111 through 147 or (resid 148 and (name N or name CA or name \ C or name O or name CB )) or resid 149 through 154 or (resid 155 through 156 an \ d (name N or name CA or name C or name O or name CB )) or resid 157 through 168 \ or (resid 169 and (name N or name CA or name C or name O or name CB )) or resid \ 170 through 176 or (resid 177 through 178 and (name N or name CA or name C or na \ me O or name CB )) or resid 179 or (resid 180 through 182 and (name N or name CA \ or name C or name O or name CB )) or resid 183 through 185 or (resid 186 and (n \ ame N or name CA or name C or name O or name CB )) or resid 187 through 219 or ( \ resid 220 and (name N or name CA or name C or name O or name CB )) or resid 221 \ through 226 or (resid 227 through 228 and (name N or name CA or name C or name O \ or name CB )) or resid 229 or (resid 230 and (name N or name CA or name C or na \ me O or name CB )) or resid 231 through 238 or (resid 239 and (name N or name CA \ or name C or name O or name CB )))) selection = (chain 'S' and (resid 3 through 8 or (resid 9 and (name N or name CA or name C o \ r name O or name CB )) or resid 10 through 32 or (resid 33 through 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 93 or (resid \ 94 through 95 and (name N or name CA or name C or name O or name CB )) or resid \ 96 through 105 or (resid 106 and (name N or name CA or name C or name O or name \ CB )) or resid 107 through 124 or (resid 125 and (name N or name CA or name C or \ name O or name CB )) or resid 126 through 201 or (resid 202 through 204 and (na \ me N or name CA or name C or name O or name CB )) or resid 205 through 239)) } ncs_group { reference = (chain 'F' and ((resid 5 and (name N or name CA or name C or name O or name CB ) \ ) or resid 6 through 49 or (resid 50 through 51 and (name N or name CA or name C \ or name O or name CB )) or resid 52 through 61 or (resid 62 and (name N or name \ CA or name C or name O or name CB )) or resid 63 through 151 or (resid 152 and \ (name N or name CA or name C or name O or name CB )) or resid 153 through 156 or \ (resid 157 and (name N or name CA or name C or name O or name CB )) or resid 15 \ 8 through 182 or (resid 183 and (name N or name CA or name C or name O or name C \ B )) or resid 184 through 185 or (resid 186 and (name N or name CA or name C or \ name O or name CB )) or resid 187 through 190 or (resid 191 through 192 and (nam \ e N or name CA or name C or name O or name CB )) or resid 193 through 228 or (re \ sid 229 through 230 and (name N or name CA or name C or name O or name CB )) or \ resid 231 through 236 or (resid 237 and (name N or name CA or name C or name O o \ r name CB )) or resid 238 through 239 or (resid 240 through 244 and (name N or n \ ame CA or name C or name O or name CB )))) selection = (chain 'T' and (resid 5 through 16 or (resid 17 and (name N or name CA or name C \ or name O or name CB )) or resid 18 through 33 or (resid 34 and (name N or name \ CA or name C or name O or name CB )) or resid 35 through 50 or (resid 51 and (n \ ame N or name CA or name C or name O or name CB )) or resid 52 through 85 or (re \ sid 86 and (name N or name CA or name C or name O or name CB )) or resid 87 thro \ ugh 132 or (resid 133 and (name N or name CA or name C or name O or name CB )) o \ r resid 134 through 142 or (resid 143 through 144 and (name N or name CA or name \ C or name O or name CB )) or resid 145 through 162 or (resid 163 through 164 an \ d (name N or name CA or name C or name O or name CB )) or resid 165 through 172 \ or (resid 173 and (name N or name CA or name C or name O or name CB )) or resid \ 174 through 177 or (resid 178 and (name N or name CA or name C or name O or name \ CB )) or resid 179 through 201 or (resid 202 through 203 and (name N or name CA \ or name C or name O or name CB )) or resid 204 through 217 or (resid 218 and (n \ ame N or name CA or name C or name O or name CB )) or resid 219 through 233 or ( \ resid 234 through 237 and (name N or name CA or name C or name O or name CB )) o \ r resid 238 through 244)) } ncs_group { reference = (chain 'G' and (resid 8 through 9 or (resid 10 and (name N or name CA or name C \ or name O or name CB )) or resid 11 through 58 or (resid 59 and (name N or name \ CA or name C or name O or name CB )) or resid 60 through 62 or (resid 63 through \ 64 and (name N or name CA or name C or name O or name CB )) or resid 65 through \ 107 or (resid 108 and (name N or name CA or name C or name O or name CB )) or r \ esid 109 through 114 or (resid 115 and (name N or name CA or name C or name O or \ name CB )) or resid 116 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 153 or (resid 154 t \ hrough 155 and (name N or name CA or name C or name O or name CB )) or resid 156 \ through 181 or (resid 182 and (name N or name CA or name C or name O or name CB \ )) or resid 183 through 204 or (resid 205 and (name N or name CA or name C or n \ ame O or name CB )) or resid 206 or (resid 207 through 209 and (name N or name C \ A or name C or name O or name CB )) or resid 210 through 245)) selection = (chain 'U' and (resid 8 through 16 or (resid 17 and (name N or name CA or name C \ or name O or name CB )) or resid 18 or (resid 19 and (name N or name CA or name \ C or name O or name CB )) or resid 20 through 25 or (resid 26 and (name N or na \ me CA or name C or name O or name CB )) or resid 27 through 44 or (resid 45 thro \ ugh 46 and (name N or name CA or name C or name O or name CB )) or resid 47 thro \ ugh 54 or (resid 55 and (name N or name CA or name C or name O or name CB )) or \ resid 56 through 119 or (resid 120 and (name N or name CA or name C or name O or \ name CB )) or resid 121 through 135 or (resid 136 and (name N or name CA or nam \ e C or name O or name CB )) or resid 137 through 154 or (resid 155 and (name N o \ r name CA or name C or name O or name CB )) or resid 156 through 173 or (resid 1 \ 74 through 175 and (name N or name CA or name C or name O or name CB )) or resid \ 176 or (resid 177 and (name N or name CA or name C or name O or name CB )) or r \ esid 178 through 179 or (resid 180 through 182 and (name N or name CA or name C \ or name O or name CB )) or resid 183 through 222 or (resid 223 and (name N or na \ me CA or name C or name O or name CB )) or resid 224 through 244 or (resid 245 a \ nd (name N or name CA or name C or name O or name CB )))) } ncs_group { reference = (chain 'H' and (resid 1 through 23 or (resid 24 and (name N or name CA or name C \ or name O or name CB )) or resid 25 through 37 or (resid 38 and (name N or name \ CA or name C or name O or name CB )) or resid 39 through 60 or (resid 61 and (n \ ame N or name CA or name C or name O or name CB )) or resid 62 through 68 or (re \ sid 69 and (name N or name CA or name C or name O or name CB )) or resid 70 thro \ ugh 144 or (resid 145 and (name N or name CA or name C or name O or name CB )) o \ r resid 146 through 165 or (resid 166 and (name N or name CA or name C or name O \ or name CB )) or resid 167 through 179 or (resid 180 and (name N or name CA or \ name C or name O or name CB )) or resid 181 through 192 or (resid 193 through 19 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 195 through \ 201 or (resid 202 through 206 and (name N or name CA or name C or name O or name \ CB )) or resid 207 through 220)) selection = (chain 'V' and (resid 1 through 30 or (resid 31 and (name N or name CA or name C \ or name O or name CB )) or resid 32 through 66 or (resid 67 and (name N or name \ CA or name C or name O or name CB )) or resid 68 through 90 or (resid 91 and (n \ ame N or name CA or name C or name O or name CB )) or resid 92 through 103 or (r \ esid 104 and (name N or name CA or name C or name O or name CB )) or resid 105 t \ hrough 111 or (resid 112 and (name N or name CA or name C or name O or name CB ) \ ) or resid 113 through 117 or (resid 118 and (name N or name CA or name C or nam \ e O or name CB )) or resid 119 through 128 or (resid 129 and (name N or name CA \ or name C or name O or name CB )) or resid 130 or (resid 131 and (name N or name \ CA or name C or name O or name CB )) or resid 132 through 155 or (resid 156 thr \ ough 158 and (name N or name CA or name C or name O or name CB )) or resid 159 t \ hrough 170 or (resid 171 and (name N or name CA or name C or name O or name CB ) \ ) or resid 172 through 178 or (resid 179 through 180 and (name N or name CA or n \ ame C or name O or name CB )) or resid 181 or (resid 182 and (name N or name CA \ or name C or name O or name CB )) or resid 183 or (resid 184 and (name N or name \ CA or name C or name O or name CB )) or resid 185 through 193 or (resid 194 and \ (name N or name CA or name C or name O or name CB )) or resid 195 through 220)) \ } ncs_group { reference = (chain 'I' and (resid 1 through 3 or (resid 4 and (name N or name CA or name C o \ r name O or name CB )) or resid 5 through 73 or (resid 74 and (name N or name CA \ or name C or name O or name CB )) or resid 75 or (resid 76 and (name N or name \ CA or name C or name O or name CB )) or resid 77 through 104 or (resid 105 and ( \ name N or name CA or name C or name O or name CB )) or resid 106 through 111 or \ (resid 112 and (name N or name CA or name C or name O or name CB )) or resid 113 \ through 116 or (resid 117 and (name N or name CA or name C or name O or name CB \ )) or resid 118 through 121 or (resid 122 and (name N or name CA or name C or n \ ame O or name CB )) or resid 123 through 137 or (resid 138 and (name N or name C \ A or name C or name O or name CB )) or resid 139 through 166 or (resid 167 and ( \ name N or name CA or name C or name O or name CB )) or resid 168 through 179 or \ (resid 180 and (name N or name CA or name C or name O or name CB )) or resid 181 \ through 189 or (resid 190 through 191 and (name N or name CA or name C or name \ O or name CB )) or resid 192 through 199 or (resid 200 through 201 and (name N o \ r name CA or name C or name O or name CB )) or resid 202 through 204)) selection = (chain 'W' and (resid 1 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 45 or (resid 46 and (name N or name \ CA or name C or name O or name CB )) or resid 47 through 150 or (resid 151 and \ (name N or name CA or name C or name O or name CB )) or resid 152 through 174 or \ (resid 175 and (name N or name CA or name C or name O or name CB )) or resid 17 \ 6 or (resid 177 through 178 and (name N or name CA or name C or name O or name C \ B )) or resid 179 through 203 or (resid 204 and (name N or name CA or name C or \ name O or name CB or name OXT)))) } ncs_group { reference = (chain 'J' and ((resid 1 through 2 and (name N or name CA or name C or name O or \ name CB )) or resid 3 through 17 or (resid 18 and (name N or name CA or name C \ or name O or name CB )) or resid 19 through 30 or (resid 31 and (name N or name \ CA or name C or name O or name CB )) or resid 32 or (resid 33 and (name N or nam \ e CA or name C or name O or name CB )) or resid 34 through 39 or (resid 40 and ( \ name N or name CA or name C or name O or name CB )) or resid 41 through 48 or (r \ esid 49 through 50 and (name N or name CA or name C or name O or name CB )) or r \ esid 51 through 107 or (resid 108 through 109 and (name N or name CA or name C o \ r name O or name CB )) or resid 110 through 118 or (resid 119 and (name N or nam \ e CA or name C or name O or name CB )) or resid 120 through 168 or (resid 169 an \ d (name N or name CA or name C or name O or name CB )) or resid 170 through 189 \ or (resid 190 and (name N or name CA or name C or name O or name CB )) or resid \ 191 through 196)) selection = (chain 'X' and (resid 1 through 38 or (resid 39 through 40 and (name N or name C \ A or name C or name O or name CB )) or resid 41 through 73 or (resid 74 and (nam \ e N or name CA or name C or name O or name CB )) or resid 75 through 153 or (res \ id 154 and (name N or name CA or name C or name O or name CB )) or resid 155 thr \ ough 164 or (resid 165 through 166 and (name N or name CA or name C or name O or \ name CB )) or resid 167 through 184 or (resid 185 and (name N or name CA or nam \ e C or name O or name CB )) or resid 186 through 196)) } ncs_group { reference = (chain 'K' and (resid 1 through 8 or (resid 9 and (name N or name CA or name C o \ r name O or name CB )) or resid 10 through 16 or (resid 17 through 18 and (name \ N or name CA or name C or name O or name CB )) or resid 19 through 62 or (resid \ 63 and (name N or name CA or name C or name O or name CB )) or resid 64 through \ 95 or (resid 96 and (name N or name CA or name C or name O or name CB )) or resi \ d 97 through 105 or (resid 106 and (name N or name CA or name C or name O or nam \ e CB )) or resid 107 through 121 or (resid 122 and (name N or name CA or name C \ or name O or name CB )) or resid 123 through 131 or (resid 132 and (name N or na \ me CA or name C or name O or name CB )) or resid 133 through 138 or (resid 139 t \ hrough 140 and (name N or name CA or name C or name O or name CB )) or resid 141 \ through 169 or (resid 170 and (name N or name CA or name C or name O or name CB \ )) or resid 171 through 181 or (resid 182 and (name N or name CA or name C or n \ ame O or name CB )) or resid 183 through 200)) selection = (chain 'Y' and (resid 1 through 27 or (resid 28 and (name N or name CA or name C \ or name O or name CB )) or resid 29 through 31 or (resid 32 and (name N or name \ CA or name C or name O or name CB )) or resid 33 through 88 or (resid 89 and (n \ ame N or name CA or name C or name O or name CB )) or resid 90 through 114 or (r \ esid 115 through 117 and (name N or name CA or name C or name O or name CB )) or \ resid 118 through 145 or (resid 146 and (name N or name CA or name C or name O \ or name CB )) or resid 147 through 193 or (resid 194 and (name N or name CA or n \ ame C or name O or name CB )) or resid 195 through 200)) } ncs_group { reference = (chain 'L' and (resid 1 through 68 or (resid 69 through 70 and (name N or name C \ A or name C or name O or name CB )) or resid 71 through 77 or (resid 78 and (nam \ e N or name CA or name C or name O or name CB )) or resid 79 through 92 or (resi \ d 93 and (name N or name CA or name C or name O or name CB )) or resid 94 throug \ h 113 or (resid 114 through 116 and (name N or name CA or name C or name O or na \ me CB )) or resid 117 or (resid 118 and (name N or name CA or name C or name O o \ r name CB )) or resid 119 through 122 or (resid 123 and (name N or name CA or na \ me C or name O or name CB )) or resid 124 through 128 or (resid 129 and (name N \ or name CA or name C or name O or name CB )) or resid 130 through 133 or (resid \ 134 and (name N or name CA or name C or name O or name CB )) or resid 135 throug \ h 139 or (resid 140 through 141 and (name N or name CA or name C or name O or na \ me CB )) or resid 142 through 161 or (resid 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 and (name N or name CA or na \ me C or name O or name CB )) or resid 165 through 169 or (resid 170 through 171 \ and (name N or name CA or name C or name O or name CB )) or resid 172 through 19 \ 0 or (resid 191 through 192 and (name N or name CA or name C or name O or name C \ B )) or resid 193 through 205 or (resid 206 and (name N or name CA or name C or \ name O or name CB )) or resid 207 through 212 or (resid 213 and (name N or name \ CA or name C or name O or name CB or name OXT)))) selection = (chain 'Z' and (resid 1 through 29 or (resid 30 through 31 and (name N or name C \ A or name C or name O or name CB )) or resid 32 through 38 or (resid 39 through \ 40 and (name N or name CA or name C or name O or name CB )) or resid 41 through \ 47 or (resid 48 and (name N or name CA or name C or name O or name CB )) or resi \ d 49 through 54 or (resid 55 and (name N or name CA or name C or name O or name \ CB )) or resid 56 through 75 or (resid 76 and (name N or name CA or name C or na \ me O or name CB )) or resid 77 through 79 or (resid 80 and (name N or name CA or \ name C or name O or name CB )) or resid 81 through 124 or (resid 125 and (name \ N or name CA or name C or name O or name CB )) or resid 126 through 135 or (resi \ d 136 through 137 and (name N or name CA or name C or name O or name CB )) or re \ sid 138 through 149 or (resid 150 and (name N or name CA or name C or name O or \ name CB )) or resid 151 through 159 or (resid 160 through 162 and (name N or nam \ e CA or name C or name O or name CB )) or resid 163 through 180 or (resid 181 th \ rough 184 and (name N or name CA or name C or name O or name CB )) or resid 185 \ or (resid 186 and (name N or name CA or name C or name O or name CB )) or resid \ 187 through 199 or (resid 200 and (name N or name CA or name C or name O or name \ CB )) or resid 201 through 213)) } ncs_group { reference = (chain 'M' and (resid 1 through 28 or (resid 29 and (name N or name CA or name C \ or name O or name CB )) or resid 30 through 73 or (resid 74 through 75 and (nam \ e N or name CA or name C or name O or name CB )) or resid 76 through 81 or (resi \ d 82 and (name N or name CA or name C or name O or name CB )) or resid 83 or (re \ sid 84 and (name N or name CA or name C or name O or name CB )) or resid 85 thro \ ugh 89 or (resid 90 and (name N or name CA or name C or name O or name CB )) or \ resid 91 through 119 or (resid 120 and (name N or name CA or name C or name O or \ name CB )) or resid 121 through 151 or (resid 152 and (name N or name CA or nam \ e C or name O or name CB )) or resid 153 through 155 or (resid 156 and (name N o \ r name CA or name C or name O or name CB )) or resid 157 through 171 or (resid 1 \ 72 and (name N or name CA or name C or name O or name CB )) or resid 173 through \ 193 or (resid 194 through 195 and (name N or name CA or name C or name O or nam \ e CB )) or resid 196 through 203 or (resid 204 and (name N or name CA or name C \ or name O or name CB )) or resid 205 through 216)) selection = (chain 'a' and (resid 1 through 9 or (resid 10 and (name N or name CA or name C \ or name O or name CB )) or resid 11 through 47 or (resid 48 and (name N or name \ CA or name C or name O or name CB )) or resid 49 through 53 or (resid 54 and (na \ me N or name CA or name C or name O or name CB )) or resid 55 through 72 or (res \ id 73 through 75 and (name N or name CA or name C or name O or name CB )) or res \ id 76 through 163 or (resid 164 through 165 and (name N or name CA or name C or \ name O or name CB )) or resid 166 through 179 or (resid 180 through 181 and (nam \ e N or name CA or name C or name O or name CB )) or resid 182 through 197 or (re \ sid 198 and (name N or name CA or name C or name O or name CB )) or resid 199 th \ rough 214 or (resid 215 through 216 and (name N or name CA or name C or name O o \ r name CB )))) } ncs_group { reference = (chain 'N' and (resid 1 through 21 or (resid 22 and (name N or name CA or name C \ or name O or name CB )) or resid 23 through 47 or (resid 48 through 50 and (nam \ e N or name CA or name C or name O or name CB )) or resid 51 through 149 or (res \ id 150 and (name N or name CA or name C or name O or name CB )) or resid 151 thr \ ough 200 or (resid 201 through 202 and (name N or name CA or name C or name O or \ name CB )))) selection = (chain 'b' and (resid 1 through 8 or (resid 9 and (name N or name CA or name C o \ r name O or name CB )) or resid 10 through 38 or (resid 39 and (name N or name C \ A or name C or name O or name CB )) or resid 40 through 43 or (resid 44 and (nam \ e N or name CA or name C or name O or name CB )) or resid 45 through 66 or (resi \ d 67 and (name N or name CA or name C or name O or name CB )) or resid 68 or (re \ sid 69 and (name N or name CA or name C or name O or name CB )) or resid 70 or ( \ resid 71 through 72 and (name N or name CA or name C or name O or name CB )) or \ resid 73 through 80 or (resid 81 and (name N or name CA or name C or name O or n \ ame CB )) or resid 82 through 92 or (resid 93 and (name N or name CA or name C o \ r name O or name CB )) or resid 94 through 112 or (resid 113 and (name N or name \ CA or name C or name O or name CB )) or resid 114 through 131 or (resid 132 and \ (name N or name CA or name C or name O or name CB )) or resid 133 through 144 o \ r (resid 145 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 46 through 151 or (resid 152 and (name N or name CA or name C or name O or name \ CB )) or resid 153 through 166 or (resid 167 and (name N or name CA or name C or \ name O or name CB )) or resid 168 or (resid 169 and (name N or name CA or name \ C or name O or name CB )) or resid 170 through 192 or (resid 193 and (name N or \ name CA or name C or name O or name CB )) or resid 194 through 195 or (resid 196 \ and (name N or name CA or name C or name O or name CB )) or resid 197 through 2 \ 02)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 2.100 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.560 Construct map_model_manager: 0.040 Extract box with map and model: 9.500 Check model and map are aligned: 0.660 Set scattering table: 0.410 Process input model: 124.430 Find NCS groups from input model: 4.540 Set up NCS constraints: 0.270 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 144.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 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 : 0.011 0.089 60266 Z= 0.707 Angle : 0.831 9.106 82069 Z= 0.458 Chirality : 0.109 4.957 9682 Planarity : 0.006 0.083 10439 Dihedral : 13.466 142.916 20856 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.05 % Allowed : 1.68 % Favored : 98.27 % Rotamer: Outliers : 0.07 % Allowed : 3.23 % Favored : 96.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: 0.48 (0.09), residues: 7929 helix: 0.88 (0.08), residues: 3521 sheet: 0.42 (0.12), residues: 1565 loop : -0.29 (0.11), residues: 2843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP F 215 HIS 0.024 0.002 HIS E 59 PHE 0.054 0.003 PHE c 504 TYR 0.038 0.003 TYR K 136 ARG 0.016 0.002 ARG C 125 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2467 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2463 time to evaluate : 5.519 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: A 52 LYS cc_start: 0.9067 (mmtp) cc_final: 0.8740 (mmtp) REVERT: A 57 ASP cc_start: 0.8400 (t0) cc_final: 0.7888 (t0) REVERT: A 69 LYS cc_start: 0.8872 (mtmt) cc_final: 0.8631 (mtpp) REVERT: A 78 MET cc_start: 0.8458 (mtm) cc_final: 0.8065 (mtp) REVERT: A 95 GLN cc_start: 0.8546 (tt0) cc_final: 0.8153 (mt0) REVERT: A 118 GLN cc_start: 0.8836 (tm-30) cc_final: 0.8535 (tm-30) REVERT: A 127 ARG cc_start: 0.8655 (ptt90) cc_final: 0.8196 (ppt90) REVERT: A 155 PHE cc_start: 0.8957 (m-80) cc_final: 0.8558 (m-80) REVERT: A 158 LYS cc_start: 0.8684 (mtmt) cc_final: 0.7387 (mtmm) REVERT: B 96 ARG cc_start: 0.8542 (mtt180) cc_final: 0.8206 (mtt-85) REVERT: B 159 TRP cc_start: 0.9147 (m100) cc_final: 0.8715 (m100) REVERT: B 179 TYR cc_start: 0.9072 (t80) cc_final: 0.8703 (t80) REVERT: B 195 LYS cc_start: 0.9239 (tttp) cc_final: 0.8841 (ttmm) REVERT: B 226 ARG cc_start: 0.8064 (ttp80) cc_final: 0.7770 (ptm-80) REVERT: C 71 MET cc_start: 0.8501 (ttt) cc_final: 0.8269 (ttt) REVERT: C 81 ARG cc_start: 0.8331 (mtm-85) cc_final: 0.8052 (mtp-110) REVERT: C 84 ILE cc_start: 0.9278 (mt) cc_final: 0.9054 (mt) REVERT: C 99 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7733 (tm-30) REVERT: C 100 ASP cc_start: 0.8808 (m-30) cc_final: 0.8524 (m-30) REVERT: C 138 PHE cc_start: 0.7730 (t80) cc_final: 0.7235 (t80) REVERT: C 186 LEU cc_start: 0.9295 (tp) cc_final: 0.9067 (mm) REVERT: C 189 LYS cc_start: 0.9103 (mtmm) cc_final: 0.8825 (mttm) REVERT: C 211 MET cc_start: 0.7056 (mmm) cc_final: 0.6050 (mmm) REVERT: C 215 GLN cc_start: 0.7664 (pp30) cc_final: 0.7458 (pp30) REVERT: C 227 LYS cc_start: 0.9390 (pptt) cc_final: 0.9056 (pptt) REVERT: D 5 ARG cc_start: 0.7785 (mtm-85) cc_final: 0.7440 (mtm-85) REVERT: D 13 ASN cc_start: 0.8685 (m-40) cc_final: 0.8407 (t0) REVERT: D 41 GLN cc_start: 0.8604 (tm-30) cc_final: 0.8326 (tm-30) REVERT: D 76 CYS cc_start: 0.8632 (t) cc_final: 0.8263 (t) REVERT: D 91 LYS cc_start: 0.9006 (tppt) cc_final: 0.8801 (tppt) REVERT: D 100 TRP cc_start: 0.8633 (t60) cc_final: 0.8426 (t-100) REVERT: D 118 ASN cc_start: 0.8456 (m110) cc_final: 0.8082 (m110) REVERT: D 163 GLU cc_start: 0.8710 (mp0) cc_final: 0.8469 (mp0) REVERT: E 26 MET cc_start: 0.8095 (ttt) cc_final: 0.7761 (ttt) REVERT: E 64 LEU cc_start: 0.8599 (mt) cc_final: 0.8374 (mt) REVERT: E 112 ILE cc_start: 0.9234 (mt) cc_final: 0.9032 (mm) REVERT: E 117 GLN cc_start: 0.9216 (tm-30) cc_final: 0.8779 (tm-30) REVERT: E 178 GLU cc_start: 0.8355 (mp0) cc_final: 0.8098 (mp0) REVERT: F 8 ASP cc_start: 0.8839 (p0) cc_final: 0.8633 (p0) REVERT: F 56 LYS cc_start: 0.8555 (ptpp) cc_final: 0.8182 (ptmm) REVERT: F 89 ASP cc_start: 0.8547 (m-30) cc_final: 0.8211 (m-30) REVERT: F 94 GLU cc_start: 0.8335 (mm-30) cc_final: 0.7977 (mm-30) REVERT: F 191 LYS cc_start: 0.8755 (mmmm) cc_final: 0.8333 (mmmm) REVERT: F 225 GLU cc_start: 0.7003 (pp20) cc_final: 0.6182 (pp20) REVERT: F 226 ILE cc_start: 0.9348 (mm) cc_final: 0.9005 (mt) REVERT: G 97 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8070 (mm-30) REVERT: G 102 LYS cc_start: 0.9082 (tptp) cc_final: 0.8836 (tptm) REVERT: G 104 LYS cc_start: 0.8719 (mtpt) cc_final: 0.8368 (mtpt) REVERT: G 116 LYS cc_start: 0.9089 (tttt) cc_final: 0.8554 (ttmm) REVERT: G 117 ARG cc_start: 0.8577 (mmm160) cc_final: 0.8288 (mmm160) REVERT: G 123 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8360 (tm-30) REVERT: G 127 GLN cc_start: 0.9024 (tt0) cc_final: 0.8602 (tt0) REVERT: G 128 ASN cc_start: 0.8342 (m-40) cc_final: 0.7781 (m110) REVERT: G 144 ASP cc_start: 0.7696 (t0) cc_final: 0.6058 (t0) REVERT: G 150 GLN cc_start: 0.8705 (mt0) cc_final: 0.8474 (mt0) REVERT: G 152 TYR cc_start: 0.9226 (m-80) cc_final: 0.8849 (m-80) REVERT: G 159 TYR cc_start: 0.7942 (m-80) cc_final: 0.7677 (m-10) REVERT: G 201 CYS cc_start: 0.8919 (t) cc_final: 0.8611 (t) REVERT: G 224 ASN cc_start: 0.8472 (t0) cc_final: 0.7958 (t0) REVERT: H 75 ARG cc_start: 0.8819 (mtt90) cc_final: 0.8457 (mtt90) REVERT: H 124 TYR cc_start: 0.9025 (p90) cc_final: 0.8672 (p90) REVERT: H 147 GLU cc_start: 0.7560 (pm20) cc_final: 0.7276 (pm20) REVERT: H 150 GLU cc_start: 0.7506 (pt0) cc_final: 0.6608 (pt0) REVERT: H 163 ILE cc_start: 0.9285 (mt) cc_final: 0.9057 (mt) REVERT: I 13 MET cc_start: 0.8220 (mtp) cc_final: 0.7914 (mtp) REVERT: I 14 LYS cc_start: 0.8688 (ttmt) cc_final: 0.7988 (ttpt) REVERT: I 69 ARG cc_start: 0.8981 (mtp180) cc_final: 0.8694 (mtp180) REVERT: I 74 GLU cc_start: 0.8551 (tt0) cc_final: 0.7990 (tp30) REVERT: I 77 GLU cc_start: 0.8016 (mp0) cc_final: 0.7461 (mp0) REVERT: I 133 ASP cc_start: 0.8653 (m-30) cc_final: 0.8354 (m-30) REVERT: I 150 GLU cc_start: 0.7993 (tp30) cc_final: 0.7770 (tp30) REVERT: I 170 MET cc_start: 0.8275 (tpp) cc_final: 0.8002 (tpp) REVERT: I 176 ARG cc_start: 0.8984 (mmt180) cc_final: 0.8698 (mmt180) REVERT: I 182 MET cc_start: 0.7766 (mmm) cc_final: 0.7508 (mmm) REVERT: J 8 GLN cc_start: 0.8191 (tm-30) cc_final: 0.7982 (tm-30) REVERT: J 29 LYS cc_start: 0.8482 (tttp) cc_final: 0.8098 (tttp) REVERT: J 31 ASP cc_start: 0.8343 (p0) cc_final: 0.8096 (p0) REVERT: J 34 LYS cc_start: 0.8626 (mttp) cc_final: 0.8336 (mttp) REVERT: J 36 PHE cc_start: 0.9121 (m-80) cc_final: 0.8847 (m-80) REVERT: J 37 LYS cc_start: 0.8699 (tttm) cc_final: 0.8290 (tttt) REVERT: J 61 GLN cc_start: 0.9036 (tt0) cc_final: 0.8672 (tt0) REVERT: J 68 LYS cc_start: 0.9238 (tttt) cc_final: 0.8980 (tptt) REVERT: J 71 ASN cc_start: 0.8804 (m-40) cc_final: 0.8567 (m-40) REVERT: J 87 ASN cc_start: 0.8745 (m-40) cc_final: 0.8343 (m110) REVERT: J 90 ASP cc_start: 0.8831 (m-30) cc_final: 0.8263 (m-30) REVERT: J 101 ASN cc_start: 0.8969 (m-40) cc_final: 0.8767 (m-40) REVERT: J 107 TYR cc_start: 0.8697 (t80) cc_final: 0.8349 (t80) REVERT: J 181 ARG cc_start: 0.8587 (mtt-85) cc_final: 0.8355 (mtm-85) REVERT: J 188 ILE cc_start: 0.8884 (mt) cc_final: 0.8662 (mt) REVERT: K 29 GLN cc_start: 0.8150 (tp40) cc_final: 0.7938 (tp-100) REVERT: L 8 ASN cc_start: 0.8955 (m110) cc_final: 0.8432 (m110) REVERT: L 49 LYS cc_start: 0.8838 (mtpt) cc_final: 0.8579 (mtpt) REVERT: L 69 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8203 (mm-30) REVERT: L 75 TYR cc_start: 0.9324 (t80) cc_final: 0.9120 (t80) REVERT: L 107 TYR cc_start: 0.8612 (m-80) cc_final: 0.8038 (m-80) REVERT: L 130 TYR cc_start: 0.9509 (p90) cc_final: 0.9307 (p90) REVERT: L 131 GLN cc_start: 0.8608 (pm20) cc_final: 0.8255 (pm20) REVERT: L 151 ASN cc_start: 0.8794 (t0) cc_final: 0.8490 (t0) REVERT: L 158 MET cc_start: 0.7865 (mtm) cc_final: 0.7627 (mtp) REVERT: L 212 LYS cc_start: 0.6845 (mmmm) cc_final: 0.6453 (ttmm) REVERT: M 3 ASN cc_start: 0.8852 (m-40) cc_final: 0.8538 (m-40) REVERT: M 5 MET cc_start: 0.8055 (mmm) cc_final: 0.7838 (mmm) REVERT: M 64 LYS cc_start: 0.9213 (ttmt) cc_final: 0.8967 (ttmm) REVERT: M 70 MET cc_start: 0.8630 (ttp) cc_final: 0.8274 (ttm) REVERT: M 86 ARG cc_start: 0.8234 (ttm-80) cc_final: 0.7843 (mtp180) REVERT: M 133 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7433 (mt-10) REVERT: M 162 GLN cc_start: 0.8591 (tt0) cc_final: 0.7934 (tm-30) REVERT: M 168 LEU cc_start: 0.8862 (tp) cc_final: 0.8609 (tp) REVERT: M 172 CYS cc_start: 0.8770 (m) cc_final: 0.8531 (m) REVERT: N 7 GLN cc_start: 0.7900 (tm-30) cc_final: 0.7608 (tm-30) REVERT: N 26 ILE cc_start: 0.9044 (mp) cc_final: 0.8818 (mp) REVERT: N 57 ASP cc_start: 0.8279 (m-30) cc_final: 0.7925 (m-30) REVERT: N 61 TYR cc_start: 0.8983 (t80) cc_final: 0.8754 (t80) REVERT: N 104 ASP cc_start: 0.6888 (p0) cc_final: 0.6596 (p0) REVERT: N 119 MET cc_start: 0.8464 (ttt) cc_final: 0.8098 (ttt) REVERT: N 147 MET cc_start: 0.8491 (mtt) cc_final: 0.8267 (mtt) REVERT: O 101 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8359 (mm-40) REVERT: O 198 PHE cc_start: 0.8453 (t80) cc_final: 0.7841 (t80) REVERT: P 22 GLU cc_start: 0.8257 (mt-10) cc_final: 0.7741 (mt-10) REVERT: P 25 MET cc_start: 0.8729 (mmt) cc_final: 0.8380 (mmt) REVERT: P 174 MET cc_start: 0.8661 (ttm) cc_final: 0.8396 (ttm) REVERT: P 240 HIS cc_start: 0.9173 (t-90) cc_final: 0.8869 (t-170) REVERT: Q 20 GLU cc_start: 0.8575 (mt-10) cc_final: 0.7803 (mt-10) REVERT: Q 23 GLN cc_start: 0.9116 (mm-40) cc_final: 0.8840 (mm110) REVERT: Q 79 ASP cc_start: 0.8932 (m-30) cc_final: 0.8711 (m-30) REVERT: Q 116 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8380 (tm-30) REVERT: Q 120 GLN cc_start: 0.9007 (tt0) cc_final: 0.8730 (tt0) REVERT: R 25 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8361 (mm-30) REVERT: R 26 TYR cc_start: 0.8341 (m-10) cc_final: 0.8060 (m-80) REVERT: R 84 ASP cc_start: 0.8733 (m-30) cc_final: 0.8368 (m-30) REVERT: R 110 GLU cc_start: 0.7461 (tm-30) cc_final: 0.7007 (tm-30) REVERT: R 152 GLN cc_start: 0.9390 (mt0) cc_final: 0.9118 (mt0) REVERT: R 156 MET cc_start: 0.8380 (tpt) cc_final: 0.7540 (tpt) REVERT: R 166 ASP cc_start: 0.8014 (m-30) cc_final: 0.7805 (m-30) REVERT: R 168 ARG cc_start: 0.8070 (ttt-90) cc_final: 0.7522 (ttt-90) REVERT: R 178 GLN cc_start: 0.8806 (tp40) cc_final: 0.8578 (tp-100) REVERT: R 182 GLN cc_start: 0.8842 (tt0) cc_final: 0.8633 (tm-30) REVERT: R 185 TYR cc_start: 0.8725 (t80) cc_final: 0.8354 (t80) REVERT: S 6 TYR cc_start: 0.8238 (m-80) cc_final: 0.7960 (m-80) REVERT: S 8 ASN cc_start: 0.8720 (m-40) cc_final: 0.8493 (m110) REVERT: S 67 ASP cc_start: 0.8180 (t70) cc_final: 0.7922 (t0) REVERT: S 137 TYR cc_start: 0.8554 (t80) cc_final: 0.8019 (t80) REVERT: S 138 ASP cc_start: 0.7449 (p0) cc_final: 0.6840 (p0) REVERT: S 143 HIS cc_start: 0.8676 (m-70) cc_final: 0.7999 (m-70) REVERT: T 17 ASP cc_start: 0.8315 (m-30) cc_final: 0.8066 (m-30) REVERT: T 70 ASP cc_start: 0.7707 (t0) cc_final: 0.7472 (t0) REVERT: T 136 MET cc_start: 0.8399 (mtm) cc_final: 0.8018 (mtm) REVERT: T 147 GLN cc_start: 0.8314 (mm110) cc_final: 0.7755 (mm110) REVERT: T 150 MET cc_start: 0.8963 (tmm) cc_final: 0.8693 (tmm) REVERT: T 173 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8574 (mtmm) REVERT: T 231 ILE cc_start: 0.9129 (mt) cc_final: 0.8879 (mt) REVERT: U 11 ARG cc_start: 0.7732 (mtt-85) cc_final: 0.7166 (mtt-85) REVERT: U 24 GLN cc_start: 0.8464 (mm-40) cc_final: 0.8263 (mm110) REVERT: U 27 TYR cc_start: 0.8648 (m-10) cc_final: 0.8186 (m-10) REVERT: U 30 LYS cc_start: 0.8991 (mmtp) cc_final: 0.8762 (mmtm) REVERT: U 71 LYS cc_start: 0.8589 (ttpt) cc_final: 0.8374 (tttt) REVERT: U 116 LYS cc_start: 0.8619 (ttmt) cc_final: 0.7943 (ttmm) REVERT: U 120 ASP cc_start: 0.8624 (m-30) cc_final: 0.8410 (m-30) REVERT: U 127 GLN cc_start: 0.8960 (tt0) cc_final: 0.8634 (tt0) REVERT: U 178 PHE cc_start: 0.9034 (t80) cc_final: 0.8694 (t80) REVERT: U 224 ASN cc_start: 0.8201 (t0) cc_final: 0.7898 (t0) REVERT: V 9 LYS cc_start: 0.8882 (ttpp) cc_final: 0.8443 (ttpp) REVERT: V 10 ASP cc_start: 0.8102 (m-30) cc_final: 0.7686 (m-30) REVERT: V 33 LYS cc_start: 0.9015 (mttt) cc_final: 0.8753 (mttt) REVERT: V 51 ASP cc_start: 0.9045 (m-30) cc_final: 0.8840 (m-30) REVERT: V 94 ILE cc_start: 0.9106 (mp) cc_final: 0.8748 (mp) REVERT: V 98 LEU cc_start: 0.9351 (mm) cc_final: 0.9030 (mm) REVERT: V 124 TYR cc_start: 0.9027 (p90) cc_final: 0.8490 (p90) REVERT: V 153 ASN cc_start: 0.8471 (m-40) cc_final: 0.8109 (m-40) REVERT: V 184 ASP cc_start: 0.7968 (m-30) cc_final: 0.7745 (m-30) REVERT: W 13 MET cc_start: 0.8591 (ttm) cc_final: 0.8340 (ttp) REVERT: W 14 LYS cc_start: 0.8791 (ttpt) cc_final: 0.8266 (ttpt) REVERT: W 40 LYS cc_start: 0.8890 (mttm) cc_final: 0.8604 (mtpm) REVERT: W 58 ASP cc_start: 0.8927 (m-30) cc_final: 0.8577 (m-30) REVERT: W 60 GLN cc_start: 0.9035 (mt0) cc_final: 0.8805 (mt0) REVERT: W 80 GLN cc_start: 0.8741 (mm-40) cc_final: 0.8521 (tp40) REVERT: W 92 ASN cc_start: 0.9339 (t0) cc_final: 0.9104 (t0) REVERT: W 150 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8110 (mm-30) REVERT: W 197 ARG cc_start: 0.8455 (mtm180) cc_final: 0.8065 (mtm180) REVERT: X 27 GLN cc_start: 0.8106 (pp30) cc_final: 0.7828 (pp30) REVERT: X 29 LYS cc_start: 0.8632 (tttp) cc_final: 0.8401 (tttm) REVERT: X 63 ASN cc_start: 0.9038 (m-40) cc_final: 0.8587 (m-40) REVERT: X 68 LYS cc_start: 0.9432 (tmmt) cc_final: 0.8861 (tmmt) REVERT: X 69 MET cc_start: 0.8882 (tpt) cc_final: 0.8405 (tpp) REVERT: X 86 ARG cc_start: 0.8739 (mmm-85) cc_final: 0.7884 (mmm160) REVERT: X 90 ASP cc_start: 0.8587 (m-30) cc_final: 0.8318 (m-30) REVERT: X 117 TYR cc_start: 0.8934 (t80) cc_final: 0.8725 (t80) REVERT: X 140 LEU cc_start: 0.9013 (mt) cc_final: 0.8305 (mt) REVERT: X 144 ASP cc_start: 0.8331 (m-30) cc_final: 0.8024 (m-30) REVERT: X 196 PHE cc_start: 0.8390 (m-80) cc_final: 0.7784 (m-10) REVERT: Y 2 THR cc_start: 0.9264 (t) cc_final: 0.9021 (m) REVERT: Y 26 ILE cc_start: 0.9111 (mp) cc_final: 0.8860 (mp) REVERT: Y 35 ILE cc_start: 0.9162 (tt) cc_final: 0.8940 (mm) REVERT: Y 67 GLU cc_start: 0.8534 (tm-30) cc_final: 0.7938 (tm-30) REVERT: Y 72 GLU cc_start: 0.8260 (tp30) cc_final: 0.7952 (tp30) REVERT: Y 115 ASP cc_start: 0.8563 (p0) cc_final: 0.8281 (p0) REVERT: Y 167 ASP cc_start: 0.8954 (t0) cc_final: 0.8587 (t0) REVERT: Z 8 ASN cc_start: 0.8784 (m110) cc_final: 0.8262 (m-40) REVERT: Z 28 ARG cc_start: 0.9164 (ttm-80) cc_final: 0.8822 (ttm-80) REVERT: Z 60 ASP cc_start: 0.8514 (m-30) cc_final: 0.8157 (m-30) REVERT: Z 63 THR cc_start: 0.9448 (m) cc_final: 0.9115 (p) REVERT: a 170 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7234 (pt0) REVERT: a 180 ASP cc_start: 0.8808 (t70) cc_final: 0.8349 (t70) REVERT: a 188 GLN cc_start: 0.8962 (mt0) cc_final: 0.8706 (mt0) REVERT: b 123 GLN cc_start: 0.8816 (mt0) cc_final: 0.8282 (mt0) REVERT: b 151 GLU cc_start: 0.8533 (tt0) cc_final: 0.8062 (tt0) REVERT: b 154 GLN cc_start: 0.8082 (tm-30) cc_final: 0.7799 (tm-30) REVERT: b 196 LYS cc_start: 0.8736 (mtmm) cc_final: 0.8346 (mttp) REVERT: c 31 GLU cc_start: 0.8317 (pm20) cc_final: 0.7991 (pm20) REVERT: c 40 TYR cc_start: 0.8119 (p90) cc_final: 0.7589 (p90) REVERT: c 55 ILE cc_start: 0.8802 (mt) cc_final: 0.8583 (mt) REVERT: c 111 LEU cc_start: 0.9112 (tp) cc_final: 0.8897 (tt) REVERT: c 226 LEU cc_start: 0.8852 (pt) cc_final: 0.8635 (mt) REVERT: c 248 LEU cc_start: 0.9000 (mt) cc_final: 0.8787 (mt) REVERT: c 265 ASP cc_start: 0.8176 (t0) cc_final: 0.7900 (t0) REVERT: c 567 ARG cc_start: 0.8295 (mmt-90) cc_final: 0.7961 (mmt-90) REVERT: c 616 HIS cc_start: 0.6988 (t-90) cc_final: 0.6354 (t70) REVERT: c 632 ARG cc_start: 0.8926 (ttp-170) cc_final: 0.8643 (ttp80) REVERT: c 704 ARG cc_start: 0.8092 (ttt90) cc_final: 0.7483 (ttt180) REVERT: c 866 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8832 (mm-30) REVERT: c 910 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7964 (mp0) REVERT: c 930 HIS cc_start: 0.7896 (p-80) cc_final: 0.7477 (p-80) REVERT: c 967 MET cc_start: 0.8933 (mmt) cc_final: 0.8396 (mmp) REVERT: c 970 ASP cc_start: 0.8574 (m-30) cc_final: 0.8056 (m-30) REVERT: c 1079 LEU cc_start: 0.9275 (mm) cc_final: 0.8906 (mm) REVERT: c 1276 TYR cc_start: 0.9005 (t80) cc_final: 0.8671 (t80) REVERT: c 1313 PHE cc_start: 0.9136 (m-80) cc_final: 0.8805 (m-80) REVERT: c 1376 GLN cc_start: 0.8589 (mm-40) cc_final: 0.8192 (mm110) REVERT: c 1415 ASN cc_start: 0.8017 (m110) cc_final: 0.7429 (t0) REVERT: c 1427 CYS cc_start: 0.8688 (t) cc_final: 0.8375 (t) REVERT: c 1526 ILE cc_start: 0.8638 (mm) cc_final: 0.8323 (tp) REVERT: c 1544 LEU cc_start: 0.9232 (tp) cc_final: 0.8976 (tp) REVERT: c 1582 MET cc_start: 0.7986 (ptp) cc_final: 0.7662 (ptm) REVERT: c 1820 HIS cc_start: 0.8523 (m90) cc_final: 0.8050 (m90) outliers start: 4 outliers final: 1 residues processed: 2465 average time/residue: 0.5942 time to fit residues: 2415.6088 Evaluate side-chains 1958 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1957 time to evaluate : 5.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 63 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 665 optimal weight: 6.9990 chunk 597 optimal weight: 0.9980 chunk 331 optimal weight: 6.9990 chunk 204 optimal weight: 3.9990 chunk 402 optimal weight: 0.8980 chunk 319 optimal weight: 5.9990 chunk 617 optimal weight: 2.9990 chunk 239 optimal weight: 0.1980 chunk 375 optimal weight: 8.9990 chunk 459 optimal weight: 3.9990 chunk 715 optimal weight: 8.9990 overall best weight: 1.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 GLN A 168 ASN A 206 ASN B 53 HIS ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 109 GLN ** B 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN C 94 HIS ** C 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 166 GLN D 209 GLN E 60 GLN E 86 ASN E 121 GLN G 12 HIS G 90 GLN H 57 GLN I 6 ASN I 17 ASN I 60 GLN I 64 GLN I 71 ASN I 172 ASN J 63 ASN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 GLN K 119 ASN K 162 GLN M 188 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 87 HIS O 95 GLN ** O 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN P 95 GLN P 100 GLN P 109 GLN ** P 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 122 ASN Q 175 ASN R 13 ASN S 8 ASN S 43 HIS T 22 GLN T 143 ASN U 224 ASN U 238 HIS ** V 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 17 ASN W 156 ASN X 61 GLN X 71 ASN X 168 GLN X 193 ASN Y 10 HIS Y 85 ASN ** Y 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 152 GLN a 61 GLN a 147 GLN b 110 GLN ** c 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 246 GLN c 596 GLN c 819 ASN c 877 ASN ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN c1145 ASN c1273 HIS ** c1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1415 ASN c1611 ASN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1714 GLN c1725 GLN c1730 GLN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.2016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 60266 Z= 0.251 Angle : 0.647 15.167 82069 Z= 0.331 Chirality : 0.044 0.397 9682 Planarity : 0.005 0.060 10439 Dihedral : 5.163 84.665 8749 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.06 % Allowed : 1.90 % Favored : 98.03 % Rotamer: Outliers : 2.69 % Allowed : 13.63 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.26 (0.09), residues: 7929 helix: 1.79 (0.08), residues: 3517 sheet: 0.74 (0.13), residues: 1495 loop : -0.23 (0.11), residues: 2917 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP c 164 HIS 0.009 0.001 HIS E 59 PHE 0.022 0.002 PHE T 47 TYR 0.024 0.002 TYR E 137 ARG 0.009 0.001 ARG K 9 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2339 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 2191 time to evaluate : 5.260 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: A 53 SER cc_start: 0.9292 (t) cc_final: 0.9079 (t) REVERT: A 57 ASP cc_start: 0.8479 (t0) cc_final: 0.8160 (t0) REVERT: A 71 ILE cc_start: 0.9262 (mt) cc_final: 0.9057 (mt) REVERT: A 78 MET cc_start: 0.8597 (mtm) cc_final: 0.8302 (mtp) REVERT: A 95 GLN cc_start: 0.8576 (tt0) cc_final: 0.8120 (mt0) REVERT: A 138 TRP cc_start: 0.8649 (t-100) cc_final: 0.8172 (t-100) REVERT: A 155 PHE cc_start: 0.8892 (m-80) cc_final: 0.8432 (m-80) REVERT: B 95 GLN cc_start: 0.9510 (mm-40) cc_final: 0.9226 (mm-40) REVERT: B 96 ARG cc_start: 0.8533 (mtt180) cc_final: 0.8285 (mtt-85) REVERT: B 146 GLN cc_start: 0.8564 (mt0) cc_final: 0.7945 (mp10) REVERT: B 159 TRP cc_start: 0.9181 (m100) cc_final: 0.8804 (m100) REVERT: B 179 TYR cc_start: 0.9097 (t80) cc_final: 0.8768 (t80) REVERT: B 195 LYS cc_start: 0.9164 (tttp) cc_final: 0.8811 (ttmm) REVERT: B 226 ARG cc_start: 0.8099 (ttp80) cc_final: 0.7854 (ptm-80) REVERT: C 21 TYR cc_start: 0.7501 (OUTLIER) cc_final: 0.7029 (t80) REVERT: C 90 GLU cc_start: 0.8547 (tp30) cc_final: 0.8170 (tp30) REVERT: C 99 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7631 (tm-30) REVERT: C 100 ASP cc_start: 0.8776 (m-30) cc_final: 0.8530 (m-30) REVERT: C 138 PHE cc_start: 0.7496 (t80) cc_final: 0.7190 (t80) REVERT: C 211 MET cc_start: 0.7431 (mmm) cc_final: 0.6288 (mmm) REVERT: C 215 GLN cc_start: 0.7821 (pp30) cc_final: 0.7520 (pp30) REVERT: C 228 TYR cc_start: 0.9142 (m-80) cc_final: 0.8901 (m-80) REVERT: D 5 ARG cc_start: 0.7997 (mtm-85) cc_final: 0.7630 (mtm-85) REVERT: D 13 ASN cc_start: 0.8682 (m-40) cc_final: 0.8374 (t0) REVERT: D 41 GLN cc_start: 0.8771 (tm-30) cc_final: 0.8255 (tm-30) REVERT: D 91 LYS cc_start: 0.9121 (tppt) cc_final: 0.8819 (tppt) REVERT: D 95 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8431 (mm-30) REVERT: D 163 GLU cc_start: 0.8762 (mp0) cc_final: 0.8462 (mp0) REVERT: D 219 LYS cc_start: 0.9017 (ttmm) cc_final: 0.8792 (mtpp) REVERT: E 50 LYS cc_start: 0.8538 (pttt) cc_final: 0.8260 (mtmm) REVERT: E 64 LEU cc_start: 0.8388 (mt) cc_final: 0.7944 (mt) REVERT: E 117 GLN cc_start: 0.9305 (tm-30) cc_final: 0.8854 (tm-30) REVERT: E 227 ASP cc_start: 0.8763 (m-30) cc_final: 0.8521 (m-30) REVERT: F 89 ASP cc_start: 0.8539 (m-30) cc_final: 0.8181 (m-30) REVERT: F 94 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7922 (mm-30) REVERT: F 191 LYS cc_start: 0.8803 (mmmm) cc_final: 0.8360 (mmmm) REVERT: F 192 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8515 (mm-30) REVERT: F 225 GLU cc_start: 0.6970 (pp20) cc_final: 0.6513 (pp20) REVERT: G 75 ASN cc_start: 0.8819 (m-40) cc_final: 0.8617 (m110) REVERT: G 80 MET cc_start: 0.8534 (mmm) cc_final: 0.8161 (mmm) REVERT: G 104 LYS cc_start: 0.8979 (mtpt) cc_final: 0.8723 (mtpt) REVERT: G 116 LYS cc_start: 0.9130 (tttt) cc_final: 0.8640 (ttmm) REVERT: G 117 ARG cc_start: 0.8583 (mmm160) cc_final: 0.8012 (mmm160) REVERT: G 123 GLN cc_start: 0.8852 (tm-30) cc_final: 0.8580 (tm-30) REVERT: G 128 ASN cc_start: 0.8514 (m-40) cc_final: 0.8212 (m110) REVERT: G 153 LYS cc_start: 0.8724 (tttm) cc_final: 0.8486 (ttpp) REVERT: G 159 TYR cc_start: 0.8063 (m-80) cc_final: 0.7701 (m-10) REVERT: G 201 CYS cc_start: 0.8935 (t) cc_final: 0.8618 (t) REVERT: G 224 ASN cc_start: 0.8637 (t0) cc_final: 0.8163 (t0) REVERT: H 147 GLU cc_start: 0.7710 (pm20) cc_final: 0.7359 (pm20) REVERT: H 150 GLU cc_start: 0.7421 (pt0) cc_final: 0.7099 (pt0) REVERT: I 13 MET cc_start: 0.8326 (mtp) cc_final: 0.8110 (mtp) REVERT: I 33 MET cc_start: 0.8808 (tmm) cc_final: 0.8091 (tmm) REVERT: I 65 ARG cc_start: 0.8206 (mtp180) cc_final: 0.7942 (mtp85) REVERT: I 69 ARG cc_start: 0.8866 (mtp180) cc_final: 0.8663 (mtp180) REVERT: I 77 GLU cc_start: 0.8030 (mp0) cc_final: 0.7643 (mp0) REVERT: I 150 GLU cc_start: 0.8202 (tp30) cc_final: 0.7758 (tp30) REVERT: I 182 MET cc_start: 0.8168 (mmm) cc_final: 0.7692 (mmm) REVERT: I 191 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8846 (ttmt) REVERT: I 203 MET cc_start: 0.6570 (mmm) cc_final: 0.6359 (mmm) REVERT: J 8 GLN cc_start: 0.8193 (tm-30) cc_final: 0.7935 (tm-30) REVERT: J 11 ASP cc_start: 0.8545 (p0) cc_final: 0.8226 (p0) REVERT: J 18 ASP cc_start: 0.8190 (p0) cc_final: 0.7882 (p0) REVERT: J 28 MET cc_start: 0.7741 (mtm) cc_final: 0.7526 (mtm) REVERT: J 29 LYS cc_start: 0.8170 (tttp) cc_final: 0.7671 (tttp) REVERT: J 31 ASP cc_start: 0.8421 (p0) cc_final: 0.8092 (p0) REVERT: J 37 LYS cc_start: 0.8668 (tttm) cc_final: 0.8064 (tttm) REVERT: J 61 GLN cc_start: 0.9078 (tt0) cc_final: 0.8669 (tt0) REVERT: J 68 LYS cc_start: 0.9303 (tttt) cc_final: 0.9002 (tptt) REVERT: J 71 ASN cc_start: 0.8674 (m-40) cc_final: 0.8200 (m-40) REVERT: J 87 ASN cc_start: 0.9114 (m-40) cc_final: 0.8580 (m110) REVERT: J 90 ASP cc_start: 0.8578 (m-30) cc_final: 0.8242 (m-30) REVERT: J 103 LEU cc_start: 0.9385 (mt) cc_final: 0.9149 (mt) REVERT: J 107 TYR cc_start: 0.8602 (t80) cc_final: 0.8363 (t80) REVERT: J 174 ASN cc_start: 0.9067 (t0) cc_final: 0.8860 (t0) REVERT: J 178 PHE cc_start: 0.8614 (m-80) cc_final: 0.8360 (m-80) REVERT: J 188 ILE cc_start: 0.9046 (mt) cc_final: 0.8815 (mt) REVERT: K 29 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8075 (tp-100) REVERT: K 67 GLU cc_start: 0.8910 (tt0) cc_final: 0.8700 (tt0) REVERT: K 107 ARG cc_start: 0.8040 (mmm160) cc_final: 0.7467 (mmm160) REVERT: K 139 MET cc_start: 0.8483 (ptm) cc_final: 0.8127 (ptm) REVERT: K 151 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.8548 (mp10) REVERT: K 176 LEU cc_start: 0.9317 (tp) cc_final: 0.9111 (tp) REVERT: K 184 TRP cc_start: 0.9030 (p-90) cc_final: 0.8698 (p-90) REVERT: K 191 ASN cc_start: 0.8348 (t0) cc_final: 0.7859 (t0) REVERT: L 49 LYS cc_start: 0.9032 (mtpt) cc_final: 0.8329 (ttpt) REVERT: L 107 TYR cc_start: 0.8749 (m-80) cc_final: 0.8089 (m-80) REVERT: L 130 TYR cc_start: 0.9490 (p90) cc_final: 0.9284 (p90) REVERT: L 151 ASN cc_start: 0.8923 (t0) cc_final: 0.8653 (t0) REVERT: L 158 MET cc_start: 0.7807 (mtm) cc_final: 0.7535 (mtp) REVERT: L 212 LYS cc_start: 0.7823 (mmmm) cc_final: 0.7229 (ttmm) REVERT: M 50 MET cc_start: 0.8406 (ptt) cc_final: 0.8124 (ptt) REVERT: M 64 LYS cc_start: 0.9288 (ttmt) cc_final: 0.8933 (ttmm) REVERT: M 70 MET cc_start: 0.8386 (ttp) cc_final: 0.8038 (ttm) REVERT: M 75 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8382 (mm-30) REVERT: M 79 ASP cc_start: 0.8859 (p0) cc_final: 0.8392 (p0) REVERT: M 81 HIS cc_start: 0.7713 (m90) cc_final: 0.7300 (m90) REVERT: M 86 ARG cc_start: 0.8134 (ttm-80) cc_final: 0.6899 (mtt-85) REVERT: M 133 GLU cc_start: 0.7877 (mt-10) cc_final: 0.6718 (mt-10) REVERT: M 168 LEU cc_start: 0.8867 (tp) cc_final: 0.8411 (tp) REVERT: M 172 CYS cc_start: 0.8699 (m) cc_final: 0.8412 (m) REVERT: N 7 GLN cc_start: 0.8014 (tm-30) cc_final: 0.7761 (tm-30) REVERT: N 57 ASP cc_start: 0.8321 (m-30) cc_final: 0.7990 (m-30) REVERT: N 86 MET cc_start: 0.8341 (tpp) cc_final: 0.8051 (tpp) REVERT: O 73 LEU cc_start: 0.9561 (mt) cc_final: 0.9342 (mt) REVERT: O 118 GLN cc_start: 0.8999 (tm-30) cc_final: 0.8762 (tm-30) REVERT: P 13 SER cc_start: 0.8945 (t) cc_final: 0.8710 (p) REVERT: P 18 LEU cc_start: 0.9000 (mm) cc_final: 0.8078 (mm) REVERT: P 22 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7246 (mt-10) REVERT: P 155 ASN cc_start: 0.8196 (m110) cc_final: 0.7970 (m110) REVERT: P 184 MET cc_start: 0.8514 (mmm) cc_final: 0.6699 (mpp) REVERT: P 196 VAL cc_start: 0.9553 (m) cc_final: 0.9178 (p) REVERT: P 216 LEU cc_start: 0.9049 (mt) cc_final: 0.8794 (mt) REVERT: P 226 ARG cc_start: 0.7661 (ptm-80) cc_final: 0.7390 (ptm160) REVERT: P 235 GLN cc_start: 0.9109 (tm-30) cc_final: 0.8845 (tm-30) REVERT: Q 20 GLU cc_start: 0.8606 (mt-10) cc_final: 0.8383 (mt-10) REVERT: Q 115 LYS cc_start: 0.9069 (mtmt) cc_final: 0.8740 (mtpt) REVERT: Q 116 GLN cc_start: 0.8870 (tm-30) cc_final: 0.8379 (tm-30) REVERT: Q 120 GLN cc_start: 0.8966 (tt0) cc_final: 0.8660 (tt0) REVERT: Q 146 GLN cc_start: 0.9060 (tm-30) cc_final: 0.8571 (tm-30) REVERT: Q 221 ASN cc_start: 0.8976 (OUTLIER) cc_final: 0.8468 (p0) REVERT: R 53 ARG cc_start: 0.8195 (ptp90) cc_final: 0.7991 (ttp-170) REVERT: R 84 ASP cc_start: 0.8556 (m-30) cc_final: 0.8066 (m-30) REVERT: R 110 GLU cc_start: 0.7328 (tm-30) cc_final: 0.6864 (tm-30) REVERT: R 156 MET cc_start: 0.7785 (tpt) cc_final: 0.7341 (tpt) REVERT: R 166 ASP cc_start: 0.7903 (m-30) cc_final: 0.7369 (m-30) REVERT: R 178 GLN cc_start: 0.8832 (tp40) cc_final: 0.8551 (tp40) REVERT: R 182 GLN cc_start: 0.8816 (tt0) cc_final: 0.8605 (tm-30) REVERT: R 185 TYR cc_start: 0.8572 (t80) cc_final: 0.8228 (t80) REVERT: R 206 MET cc_start: 0.7273 (mtm) cc_final: 0.7054 (mtp) REVERT: S 6 TYR cc_start: 0.8441 (m-80) cc_final: 0.8058 (m-80) REVERT: S 8 ASN cc_start: 0.8732 (m110) cc_final: 0.8474 (m110) REVERT: S 67 ASP cc_start: 0.8406 (t70) cc_final: 0.7993 (t0) REVERT: S 112 ILE cc_start: 0.9576 (mt) cc_final: 0.9099 (mp) REVERT: S 137 TYR cc_start: 0.8582 (t80) cc_final: 0.8080 (t80) REVERT: S 176 MET cc_start: 0.8135 (tmm) cc_final: 0.7910 (tmm) REVERT: S 203 GLN cc_start: 0.8270 (mm-40) cc_final: 0.8012 (mm110) REVERT: T 8 ASP cc_start: 0.8242 (p0) cc_final: 0.7660 (p0) REVERT: T 57 LEU cc_start: 0.9376 (mt) cc_final: 0.9106 (mt) REVERT: T 64 LYS cc_start: 0.8586 (mtpp) cc_final: 0.8377 (mtmm) REVERT: T 70 ASP cc_start: 0.7599 (t0) cc_final: 0.7349 (t0) REVERT: T 94 GLU cc_start: 0.8214 (tp30) cc_final: 0.7927 (tp30) REVERT: T 136 MET cc_start: 0.8205 (mtm) cc_final: 0.7818 (mtm) REVERT: T 147 GLN cc_start: 0.8402 (mm110) cc_final: 0.7757 (mm110) REVERT: T 150 MET cc_start: 0.8845 (tmm) cc_final: 0.8291 (tmm) REVERT: T 173 LYS cc_start: 0.8892 (mtmm) cc_final: 0.8528 (mtmm) REVERT: T 225 GLU cc_start: 0.7642 (tp30) cc_final: 0.7380 (tp30) REVERT: U 11 ARG cc_start: 0.7786 (mtt-85) cc_final: 0.7258 (mtt-85) REVERT: U 23 TYR cc_start: 0.8061 (m-80) cc_final: 0.7767 (m-10) REVERT: U 71 LYS cc_start: 0.8914 (ttpt) cc_final: 0.8672 (tttp) REVERT: U 117 ARG cc_start: 0.8585 (mmm-85) cc_final: 0.8306 (mmm-85) REVERT: U 120 ASP cc_start: 0.8683 (m-30) cc_final: 0.8391 (m-30) REVERT: U 159 TYR cc_start: 0.7957 (t80) cc_final: 0.7628 (t80) REVERT: U 178 PHE cc_start: 0.9120 (t80) cc_final: 0.8865 (t80) REVERT: U 180 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8657 (mm-30) REVERT: V 51 ASP cc_start: 0.8993 (m-30) cc_final: 0.8718 (m-30) REVERT: V 54 MET cc_start: 0.8459 (mmm) cc_final: 0.8211 (mmm) REVERT: V 94 ILE cc_start: 0.8968 (OUTLIER) cc_final: 0.8603 (mt) REVERT: V 98 LEU cc_start: 0.9574 (mm) cc_final: 0.9194 (mm) REVERT: V 121 LYS cc_start: 0.8976 (ttpp) cc_final: 0.8733 (ttpp) REVERT: W 40 LYS cc_start: 0.9049 (mttm) cc_final: 0.8719 (mtpm) REVERT: W 58 ASP cc_start: 0.8953 (m-30) cc_final: 0.8545 (m-30) REVERT: W 60 GLN cc_start: 0.9071 (mt0) cc_final: 0.8687 (mt0) REVERT: W 80 GLN cc_start: 0.8782 (mm-40) cc_final: 0.8542 (tp40) REVERT: W 92 ASN cc_start: 0.9473 (t0) cc_final: 0.9260 (t0) REVERT: W 97 LYS cc_start: 0.9177 (mttm) cc_final: 0.8916 (mttp) REVERT: W 128 CYS cc_start: 0.9134 (t) cc_final: 0.8492 (p) REVERT: W 150 GLU cc_start: 0.8361 (mm-30) cc_final: 0.7888 (mm-30) REVERT: W 202 ARG cc_start: 0.8646 (ptp90) cc_final: 0.8319 (ptm160) REVERT: X 3 TYR cc_start: 0.8899 (t80) cc_final: 0.8504 (t80) REVERT: X 27 GLN cc_start: 0.8100 (pp30) cc_final: 0.7840 (pp30) REVERT: X 29 LYS cc_start: 0.8729 (tttp) cc_final: 0.8299 (tttm) REVERT: X 41 LYS cc_start: 0.8646 (mtpp) cc_final: 0.8393 (mttm) REVERT: X 63 ASN cc_start: 0.8981 (m-40) cc_final: 0.8511 (m-40) REVERT: X 86 ARG cc_start: 0.8708 (mmm-85) cc_final: 0.7871 (mmm160) REVERT: X 117 TYR cc_start: 0.8884 (t80) cc_final: 0.7750 (t80) REVERT: X 140 LEU cc_start: 0.9186 (mt) cc_final: 0.8398 (mt) REVERT: X 144 ASP cc_start: 0.8339 (m-30) cc_final: 0.7875 (m-30) REVERT: X 170 ARG cc_start: 0.8715 (mmm160) cc_final: 0.8510 (mmm160) REVERT: X 196 PHE cc_start: 0.8396 (m-80) cc_final: 0.7716 (m-10) REVERT: Y 2 THR cc_start: 0.9135 (t) cc_final: 0.8925 (m) REVERT: Y 26 ILE cc_start: 0.9294 (mp) cc_final: 0.9071 (mp) REVERT: Y 67 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8261 (tm-30) REVERT: Y 81 LYS cc_start: 0.9023 (ttmm) cc_final: 0.8356 (ttpp) REVERT: Y 93 MET cc_start: 0.8375 (OUTLIER) cc_final: 0.7981 (mtm) REVERT: Y 167 ASP cc_start: 0.9034 (t0) cc_final: 0.8738 (t0) REVERT: Y 191 ASN cc_start: 0.8192 (t0) cc_final: 0.7926 (t0) REVERT: Z 8 ASN cc_start: 0.8768 (m110) cc_final: 0.8254 (m110) REVERT: Z 63 THR cc_start: 0.9488 (m) cc_final: 0.9211 (p) REVERT: Z 85 THR cc_start: 0.8765 (p) cc_final: 0.8525 (p) REVERT: Z 146 GLN cc_start: 0.8672 (tp40) cc_final: 0.8313 (tp40) REVERT: Z 157 ASN cc_start: 0.8446 (m110) cc_final: 0.7850 (m110) REVERT: Z 177 ASP cc_start: 0.8026 (m-30) cc_final: 0.7818 (m-30) REVERT: a 35 ARG cc_start: 0.8888 (ttt180) cc_final: 0.8488 (tpp80) REVERT: a 106 LEU cc_start: 0.9350 (mt) cc_final: 0.8931 (mt) REVERT: a 133 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7716 (mt-10) REVERT: a 147 GLN cc_start: 0.9131 (tp-100) cc_final: 0.8798 (tp-100) REVERT: a 170 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7144 (pt0) REVERT: a 180 ASP cc_start: 0.8735 (t70) cc_final: 0.8150 (t70) REVERT: b 19 ARG cc_start: 0.8019 (mtp180) cc_final: 0.7416 (mtm180) REVERT: b 121 VAL cc_start: 0.9548 (m) cc_final: 0.9286 (m) REVERT: b 123 GLN cc_start: 0.8751 (mt0) cc_final: 0.8339 (mt0) REVERT: b 151 GLU cc_start: 0.8538 (tt0) cc_final: 0.8173 (tt0) REVERT: b 154 GLN cc_start: 0.8109 (tm-30) cc_final: 0.7602 (tm-30) REVERT: b 158 ASN cc_start: 0.8915 (m-40) cc_final: 0.7738 (m-40) REVERT: b 196 LYS cc_start: 0.8780 (mtmm) cc_final: 0.8501 (mttp) REVERT: c 31 GLU cc_start: 0.8196 (pm20) cc_final: 0.7956 (pm20) REVERT: c 40 TYR cc_start: 0.8270 (p90) cc_final: 0.8029 (p90) REVERT: c 55 ILE cc_start: 0.8736 (mt) cc_final: 0.8524 (mt) REVERT: c 116 MET cc_start: 0.8228 (OUTLIER) cc_final: 0.7807 (ppp) REVERT: c 248 LEU cc_start: 0.9074 (mt) cc_final: 0.8787 (mt) REVERT: c 265 ASP cc_start: 0.7926 (t0) cc_final: 0.7351 (t0) REVERT: c 567 ARG cc_start: 0.8334 (mmt-90) cc_final: 0.7982 (mmt-90) REVERT: c 571 GLU cc_start: 0.7577 (mt-10) cc_final: 0.6859 (mm-30) REVERT: c 632 ARG cc_start: 0.8936 (ttp-110) cc_final: 0.8617 (ttp80) REVERT: c 866 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8653 (mm-30) REVERT: c 910 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7940 (mp0) REVERT: c 930 HIS cc_start: 0.7764 (p-80) cc_final: 0.7437 (p-80) REVERT: c 967 MET cc_start: 0.8882 (mmt) cc_final: 0.8384 (mmp) REVERT: c 970 ASP cc_start: 0.8671 (m-30) cc_final: 0.8175 (m-30) REVERT: c 1079 LEU cc_start: 0.9229 (mm) cc_final: 0.8830 (mm) REVERT: c 1203 MET cc_start: 0.8501 (mtp) cc_final: 0.8142 (mtp) REVERT: c 1276 TYR cc_start: 0.9080 (t80) cc_final: 0.8878 (t80) REVERT: c 1313 PHE cc_start: 0.9042 (m-80) cc_final: 0.8757 (m-80) REVERT: c 1376 GLN cc_start: 0.8610 (mm-40) cc_final: 0.8286 (mm110) REVERT: c 1427 CYS cc_start: 0.8588 (t) cc_final: 0.8112 (t) REVERT: c 1444 PHE cc_start: 0.8970 (m-80) cc_final: 0.8747 (m-10) REVERT: c 1589 PHE cc_start: 0.8853 (m-80) cc_final: 0.8611 (m-80) REVERT: c 1672 ASN cc_start: 0.8779 (OUTLIER) cc_final: 0.8530 (p0) REVERT: c 1696 ASP cc_start: 0.8108 (t0) cc_final: 0.7757 (t0) REVERT: c 1820 HIS cc_start: 0.8380 (m170) cc_final: 0.7890 (m90) outliers start: 148 outliers final: 85 residues processed: 2244 average time/residue: 0.6189 time to fit residues: 2337.8560 Evaluate side-chains 2086 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 1993 time to evaluate : 5.180 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ILE Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 117 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 220 ASN Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 19 VAL Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 174 LYS Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 194 MET Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain G residue 40 VAL Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain I residue 156 ASN Chi-restraints excluded: chain I residue 191 LYS Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 151 GLN Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 194 ILE Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 63 CYS Chi-restraints excluded: chain Q residue 221 ASN Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 220 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain T residue 35 THR Chi-restraints excluded: chain T residue 68 ASN Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain V residue 94 ILE Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 150 THR Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 146 ASP Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain c residue 116 MET Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 275 TYR Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 782 TYR Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 906 SER Chi-restraints excluded: chain c residue 998 ASN Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1611 ASN Chi-restraints excluded: chain c residue 1672 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 397 optimal weight: 8.9990 chunk 222 optimal weight: 5.9990 chunk 595 optimal weight: 3.9990 chunk 487 optimal weight: 9.9990 chunk 197 optimal weight: 1.9990 chunk 716 optimal weight: 9.9990 chunk 774 optimal weight: 6.9990 chunk 638 optimal weight: 1.9990 chunk 710 optimal weight: 6.9990 chunk 244 optimal weight: 7.9990 chunk 575 optimal weight: 0.9980 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 GLN A 206 ASN ** B 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 109 GLN B 149 GLN ** C 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 99 HIS ** D 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 121 GLN H 57 GLN I 6 ASN J 32 HIS ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 162 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 66 HIS N 77 HIS O 20 GLN ** O 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 147 GLN P 84 ASN ** P 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 31 GLN S 60 GLN S 65 HIS S 143 HIS T 143 ASN U 24 GLN U 33 ASN V 109 HIS X 193 ASN ** Y 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 61 GLN ** c 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 54 GLN ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1611 ASN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8146 moved from start: 0.2493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 60266 Z= 0.341 Angle : 0.630 9.846 82069 Z= 0.326 Chirality : 0.044 0.369 9682 Planarity : 0.005 0.067 10439 Dihedral : 5.051 82.973 8749 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.71 % Favored : 97.28 % Rotamer: Outliers : 3.82 % Allowed : 17.04 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.30 (0.09), residues: 7929 helix: 1.88 (0.09), residues: 3519 sheet: 0.60 (0.13), residues: 1522 loop : -0.20 (0.11), residues: 2888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP c 242 HIS 0.006 0.001 HIS E 59 PHE 0.026 0.002 PHE Q 171 TYR 0.022 0.002 TYR A 23 ARG 0.008 0.001 ARG P 17 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2266 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 2056 time to evaluate : 5.269 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: A 53 SER cc_start: 0.9298 (t) cc_final: 0.9096 (t) REVERT: A 57 ASP cc_start: 0.8526 (t0) cc_final: 0.8246 (t0) REVERT: A 71 ILE cc_start: 0.9386 (mt) cc_final: 0.9131 (mt) REVERT: A 78 MET cc_start: 0.8647 (mtm) cc_final: 0.8310 (mtp) REVERT: A 138 TRP cc_start: 0.8674 (t-100) cc_final: 0.8220 (t-100) REVERT: A 155 PHE cc_start: 0.8908 (m-80) cc_final: 0.8524 (m-80) REVERT: B 96 ARG cc_start: 0.8530 (mtt180) cc_final: 0.8294 (mtt-85) REVERT: B 146 GLN cc_start: 0.8650 (mt0) cc_final: 0.8011 (mp10) REVERT: B 159 TRP cc_start: 0.9192 (m100) cc_final: 0.8760 (m100) REVERT: B 179 TYR cc_start: 0.9119 (t80) cc_final: 0.8802 (t80) REVERT: B 195 LYS cc_start: 0.9227 (tttp) cc_final: 0.8920 (ttmm) REVERT: B 226 ARG cc_start: 0.8024 (ttp80) cc_final: 0.7736 (ptm-80) REVERT: C 21 TYR cc_start: 0.7521 (OUTLIER) cc_final: 0.7049 (t80) REVERT: C 90 GLU cc_start: 0.8645 (tp30) cc_final: 0.8339 (tp30) REVERT: C 211 MET cc_start: 0.7332 (mmm) cc_final: 0.6208 (mmm) REVERT: C 215 GLN cc_start: 0.8003 (pp30) cc_final: 0.7586 (pp30) REVERT: C 228 TYR cc_start: 0.9226 (m-80) cc_final: 0.8941 (m-80) REVERT: D 5 ARG cc_start: 0.7935 (mtm-85) cc_final: 0.7624 (mtm-85) REVERT: D 13 ASN cc_start: 0.8785 (m-40) cc_final: 0.8523 (t0) REVERT: D 41 GLN cc_start: 0.8807 (tm-30) cc_final: 0.8191 (tm-30) REVERT: D 52 LYS cc_start: 0.8544 (mmmt) cc_final: 0.8264 (mtpp) REVERT: D 91 LYS cc_start: 0.9175 (tppt) cc_final: 0.8903 (tppt) REVERT: D 95 GLU cc_start: 0.8729 (mm-30) cc_final: 0.8424 (mm-30) REVERT: D 163 GLU cc_start: 0.8903 (mp0) cc_final: 0.8542 (mp0) REVERT: E 50 LYS cc_start: 0.8668 (pttt) cc_final: 0.8261 (mtmm) REVERT: E 64 LEU cc_start: 0.8679 (mt) cc_final: 0.8257 (mt) REVERT: E 117 GLN cc_start: 0.9412 (tm-30) cc_final: 0.9093 (tm-30) REVERT: E 227 ASP cc_start: 0.8738 (m-30) cc_final: 0.8538 (m-30) REVERT: F 35 THR cc_start: 0.9361 (m) cc_final: 0.8826 (m) REVERT: F 89 ASP cc_start: 0.8549 (m-30) cc_final: 0.8157 (m-30) REVERT: F 94 GLU cc_start: 0.8504 (mm-30) cc_final: 0.7982 (mm-30) REVERT: F 191 LYS cc_start: 0.8851 (mmmm) cc_final: 0.8368 (mmmm) REVERT: F 192 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8634 (mm-30) REVERT: F 197 ILE cc_start: 0.9451 (tp) cc_final: 0.8532 (tp) REVERT: F 225 GLU cc_start: 0.7082 (pp20) cc_final: 0.6450 (pp20) REVERT: G 80 MET cc_start: 0.8805 (mmm) cc_final: 0.8439 (mmm) REVERT: G 116 LYS cc_start: 0.9279 (tttt) cc_final: 0.8908 (ttmm) REVERT: G 123 GLN cc_start: 0.8939 (tm-30) cc_final: 0.8653 (tm-30) REVERT: G 128 ASN cc_start: 0.8655 (m-40) cc_final: 0.8369 (m110) REVERT: G 159 TYR cc_start: 0.8023 (m-80) cc_final: 0.7810 (m-10) REVERT: G 224 ASN cc_start: 0.8724 (t0) cc_final: 0.8324 (t0) REVERT: H 28 ASP cc_start: 0.8188 (t0) cc_final: 0.7893 (t0) REVERT: H 147 GLU cc_start: 0.7830 (pm20) cc_final: 0.7480 (pm20) REVERT: H 150 GLU cc_start: 0.7342 (pt0) cc_final: 0.7021 (pt0) REVERT: I 13 MET cc_start: 0.8380 (mtp) cc_final: 0.8158 (mtp) REVERT: I 69 ARG cc_start: 0.8956 (mtp180) cc_final: 0.8688 (mtp180) REVERT: I 77 GLU cc_start: 0.7996 (mp0) cc_final: 0.7516 (mp0) REVERT: I 176 ARG cc_start: 0.8984 (mmt180) cc_final: 0.8605 (mmt180) REVERT: I 182 MET cc_start: 0.8034 (mmm) cc_final: 0.7705 (mmm) REVERT: I 203 MET cc_start: 0.6627 (mmm) cc_final: 0.6423 (mmm) REVERT: J 8 GLN cc_start: 0.8244 (tm-30) cc_final: 0.7854 (tm-30) REVERT: J 11 ASP cc_start: 0.8663 (p0) cc_final: 0.8357 (p0) REVERT: J 18 ASP cc_start: 0.8167 (p0) cc_final: 0.7941 (p0) REVERT: J 29 LYS cc_start: 0.8336 (tttp) cc_final: 0.8009 (tttp) REVERT: J 31 ASP cc_start: 0.8391 (p0) cc_final: 0.8116 (p0) REVERT: J 37 LYS cc_start: 0.8736 (tttm) cc_final: 0.8093 (tttm) REVERT: J 61 GLN cc_start: 0.9104 (tt0) cc_final: 0.8679 (tt0) REVERT: J 68 LYS cc_start: 0.9311 (tttt) cc_final: 0.8992 (tptt) REVERT: J 87 ASN cc_start: 0.9154 (m-40) cc_final: 0.8515 (m110) REVERT: J 90 ASP cc_start: 0.8567 (m-30) cc_final: 0.8220 (m-30) REVERT: J 103 LEU cc_start: 0.9366 (mt) cc_final: 0.9133 (mt) REVERT: J 107 TYR cc_start: 0.8624 (t80) cc_final: 0.8270 (t80) REVERT: J 174 ASN cc_start: 0.9142 (t0) cc_final: 0.8814 (t0) REVERT: K 67 GLU cc_start: 0.8913 (tt0) cc_final: 0.8665 (tt0) REVERT: K 107 ARG cc_start: 0.8118 (mmm160) cc_final: 0.7606 (mmm160) REVERT: K 139 MET cc_start: 0.8582 (ptm) cc_final: 0.8201 (ptm) REVERT: K 167 ASP cc_start: 0.9268 (t0) cc_final: 0.8930 (t0) REVERT: K 176 LEU cc_start: 0.9350 (tp) cc_final: 0.9094 (tp) REVERT: L 19 ASP cc_start: 0.8661 (p0) cc_final: 0.8395 (p0) REVERT: L 38 ARG cc_start: 0.8384 (mtm-85) cc_final: 0.8159 (mtt90) REVERT: L 49 LYS cc_start: 0.9101 (mtpt) cc_final: 0.8439 (ttpt) REVERT: L 75 TYR cc_start: 0.9297 (t80) cc_final: 0.9065 (t80) REVERT: L 107 TYR cc_start: 0.8805 (m-80) cc_final: 0.8575 (m-80) REVERT: L 113 LEU cc_start: 0.9106 (mp) cc_final: 0.8814 (mp) REVERT: L 151 ASN cc_start: 0.8955 (t0) cc_final: 0.8744 (t0) REVERT: L 158 MET cc_start: 0.7670 (mtm) cc_final: 0.7433 (mtp) REVERT: L 212 LYS cc_start: 0.7620 (mmmm) cc_final: 0.7106 (tttp) REVERT: M 50 MET cc_start: 0.8518 (ptt) cc_final: 0.8293 (ptt) REVERT: M 51 LEU cc_start: 0.9398 (tp) cc_final: 0.9066 (tp) REVERT: M 56 ASP cc_start: 0.8781 (t0) cc_final: 0.8454 (t70) REVERT: M 70 MET cc_start: 0.8496 (ttp) cc_final: 0.8104 (ttm) REVERT: M 75 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8381 (mm-30) REVERT: M 79 ASP cc_start: 0.8861 (p0) cc_final: 0.8423 (p0) REVERT: M 81 HIS cc_start: 0.7713 (m90) cc_final: 0.7368 (m90) REVERT: M 86 ARG cc_start: 0.8283 (ttm-80) cc_final: 0.7453 (mtt-85) REVERT: M 133 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7353 (mt-10) REVERT: M 168 LEU cc_start: 0.8904 (tp) cc_final: 0.8645 (tp) REVERT: M 172 CYS cc_start: 0.8763 (m) cc_final: 0.8541 (m) REVERT: N 40 ARG cc_start: 0.8153 (mtt-85) cc_final: 0.7799 (mmt90) REVERT: N 57 ASP cc_start: 0.8398 (m-30) cc_final: 0.8011 (m-30) REVERT: N 86 MET cc_start: 0.8481 (tpp) cc_final: 0.8272 (tpp) REVERT: O 101 GLN cc_start: 0.8867 (mm-40) cc_final: 0.8639 (mm-40) REVERT: O 118 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8758 (tm-30) REVERT: O 155 PHE cc_start: 0.8417 (m-80) cc_final: 0.8029 (m-80) REVERT: O 198 PHE cc_start: 0.8410 (t80) cc_final: 0.7830 (t80) REVERT: P 13 SER cc_start: 0.9118 (t) cc_final: 0.8891 (p) REVERT: P 166 ASN cc_start: 0.8553 (t0) cc_final: 0.8307 (t0) REVERT: P 226 ARG cc_start: 0.7824 (ptm-80) cc_final: 0.7487 (ptm160) REVERT: Q 3 TYR cc_start: 0.7874 (t80) cc_final: 0.7310 (t80) REVERT: Q 20 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8401 (mt-10) REVERT: Q 23 GLN cc_start: 0.9211 (mm-40) cc_final: 0.8953 (mm-40) REVERT: Q 108 THR cc_start: 0.9687 (m) cc_final: 0.9373 (p) REVERT: Q 116 GLN cc_start: 0.8912 (tm-30) cc_final: 0.8473 (tm-30) REVERT: Q 120 GLN cc_start: 0.8961 (tt0) cc_final: 0.8680 (tt0) REVERT: Q 146 GLN cc_start: 0.9050 (tm-30) cc_final: 0.8569 (tm-30) REVERT: Q 175 ASN cc_start: 0.9211 (m-40) cc_final: 0.8895 (m110) REVERT: Q 221 ASN cc_start: 0.9021 (OUTLIER) cc_final: 0.8521 (p0) REVERT: R 53 ARG cc_start: 0.8237 (ptp90) cc_final: 0.7997 (ttp-170) REVERT: R 110 GLU cc_start: 0.7455 (tm-30) cc_final: 0.6983 (tm-30) REVERT: R 156 MET cc_start: 0.7717 (tpt) cc_final: 0.7448 (tpt) REVERT: R 166 ASP cc_start: 0.8038 (m-30) cc_final: 0.7409 (m-30) REVERT: R 178 GLN cc_start: 0.8822 (tp40) cc_final: 0.8445 (tp40) REVERT: R 182 GLN cc_start: 0.8838 (tt0) cc_final: 0.8602 (tm-30) REVERT: R 185 TYR cc_start: 0.8579 (t80) cc_final: 0.8224 (t80) REVERT: S 6 TYR cc_start: 0.8494 (m-80) cc_final: 0.8176 (m-80) REVERT: S 24 TYR cc_start: 0.8367 (m-10) cc_final: 0.8148 (m-80) REVERT: S 67 ASP cc_start: 0.8351 (t70) cc_final: 0.8037 (t0) REVERT: S 94 ASP cc_start: 0.8554 (m-30) cc_final: 0.8013 (m-30) REVERT: S 137 TYR cc_start: 0.8695 (t80) cc_final: 0.8215 (t80) REVERT: S 176 MET cc_start: 0.8253 (tmm) cc_final: 0.8045 (tmm) REVERT: T 57 LEU cc_start: 0.9388 (mt) cc_final: 0.9154 (mt) REVERT: T 94 GLU cc_start: 0.8232 (tp30) cc_final: 0.7963 (tp30) REVERT: T 136 MET cc_start: 0.8297 (mtm) cc_final: 0.7978 (mtm) REVERT: T 147 GLN cc_start: 0.8428 (mm110) cc_final: 0.7848 (mm110) REVERT: T 150 MET cc_start: 0.8843 (tmm) cc_final: 0.8349 (tmm) REVERT: T 173 LYS cc_start: 0.8871 (mtmm) cc_final: 0.8435 (mtmm) REVERT: T 215 TRP cc_start: 0.8169 (p90) cc_final: 0.7815 (p90) REVERT: T 218 GLU cc_start: 0.8253 (tp30) cc_final: 0.7928 (tp30) REVERT: T 225 GLU cc_start: 0.7776 (tp30) cc_final: 0.7458 (tp30) REVERT: U 11 ARG cc_start: 0.8215 (mtt-85) cc_final: 0.7448 (mmt-90) REVERT: U 23 TYR cc_start: 0.8278 (m-80) cc_final: 0.7904 (m-10) REVERT: U 71 LYS cc_start: 0.8947 (ttpt) cc_final: 0.8668 (tttp) REVERT: U 97 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8632 (mm-30) REVERT: U 120 ASP cc_start: 0.8749 (m-30) cc_final: 0.8409 (m-30) REVERT: U 123 GLN cc_start: 0.8780 (tm-30) cc_final: 0.7819 (tm-30) REVERT: U 127 GLN cc_start: 0.8967 (tt0) cc_final: 0.8382 (tt0) REVERT: U 178 PHE cc_start: 0.9179 (t80) cc_final: 0.8966 (t80) REVERT: V 54 MET cc_start: 0.8542 (mmm) cc_final: 0.8215 (mmm) REVERT: V 82 MET cc_start: 0.9182 (mtm) cc_final: 0.8939 (mtm) REVERT: V 94 ILE cc_start: 0.9081 (OUTLIER) cc_final: 0.8766 (mt) REVERT: V 147 GLU cc_start: 0.8200 (tp30) cc_final: 0.7896 (tp30) REVERT: W 40 LYS cc_start: 0.9071 (mttm) cc_final: 0.8765 (mttm) REVERT: W 80 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8563 (tp40) REVERT: W 97 LYS cc_start: 0.9220 (mttm) cc_final: 0.8568 (mttm) REVERT: W 102 TYR cc_start: 0.8927 (m-80) cc_final: 0.8505 (m-10) REVERT: W 128 CYS cc_start: 0.9112 (t) cc_final: 0.8570 (p) REVERT: W 133 ASP cc_start: 0.8635 (t70) cc_final: 0.8367 (t70) REVERT: W 143 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8518 (mm-30) REVERT: W 144 GLN cc_start: 0.9105 (mp10) cc_final: 0.8741 (mp10) REVERT: W 150 GLU cc_start: 0.8363 (mm-30) cc_final: 0.7827 (mm-30) REVERT: X 27 GLN cc_start: 0.8134 (pp30) cc_final: 0.7921 (pp30) REVERT: X 63 ASN cc_start: 0.8880 (m-40) cc_final: 0.8518 (m-40) REVERT: X 86 ARG cc_start: 0.8646 (mmm-85) cc_final: 0.7968 (mmm160) REVERT: X 90 ASP cc_start: 0.8261 (m-30) cc_final: 0.7968 (m-30) REVERT: X 140 LEU cc_start: 0.9192 (mt) cc_final: 0.8480 (mt) REVERT: X 144 ASP cc_start: 0.8333 (m-30) cc_final: 0.7972 (m-30) REVERT: X 178 PHE cc_start: 0.9088 (m-80) cc_final: 0.8668 (m-80) REVERT: X 194 ILE cc_start: 0.8920 (OUTLIER) cc_final: 0.8710 (mt) REVERT: X 196 PHE cc_start: 0.8404 (m-80) cc_final: 0.7904 (m-10) REVERT: Y 36 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8107 (mt-10) REVERT: Y 67 GLU cc_start: 0.8663 (tm-30) cc_final: 0.8268 (tm-30) REVERT: Y 93 MET cc_start: 0.8414 (mtm) cc_final: 0.8002 (mtm) REVERT: Y 167 ASP cc_start: 0.9113 (t0) cc_final: 0.8710 (t0) REVERT: Y 176 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8889 (tp) REVERT: Y 184 TRP cc_start: 0.8454 (p-90) cc_final: 0.7682 (p-90) REVERT: Z 48 ASP cc_start: 0.8683 (m-30) cc_final: 0.7897 (t0) REVERT: Z 157 ASN cc_start: 0.8358 (m110) cc_final: 0.7746 (m110) REVERT: Z 177 ASP cc_start: 0.8091 (m-30) cc_final: 0.7855 (m-30) REVERT: a 106 LEU cc_start: 0.9399 (mt) cc_final: 0.9098 (mt) REVERT: a 127 MET cc_start: 0.8694 (ptp) cc_final: 0.8415 (ptp) REVERT: a 133 GLU cc_start: 0.8025 (mt-10) cc_final: 0.7814 (mt-10) REVERT: a 147 GLN cc_start: 0.9317 (tp-100) cc_final: 0.8983 (tp-100) REVERT: a 180 ASP cc_start: 0.8779 (t70) cc_final: 0.8188 (t70) REVERT: b 147 MET cc_start: 0.8194 (mtp) cc_final: 0.7966 (mtp) REVERT: b 151 GLU cc_start: 0.8543 (tt0) cc_final: 0.8087 (tt0) REVERT: b 154 GLN cc_start: 0.8116 (tm-30) cc_final: 0.7668 (tm-30) REVERT: b 158 ASN cc_start: 0.8942 (m-40) cc_final: 0.7880 (m-40) REVERT: b 196 LYS cc_start: 0.8814 (mtmm) cc_final: 0.8509 (mttp) REVERT: c 31 GLU cc_start: 0.8245 (pm20) cc_final: 0.7953 (pm20) REVERT: c 40 TYR cc_start: 0.8276 (p90) cc_final: 0.7991 (p90) REVERT: c 55 ILE cc_start: 0.8769 (mt) cc_final: 0.8539 (mt) REVERT: c 98 PHE cc_start: 0.8345 (m-80) cc_final: 0.8059 (m-80) REVERT: c 111 LEU cc_start: 0.9204 (tp) cc_final: 0.8961 (tt) REVERT: c 248 LEU cc_start: 0.9128 (mt) cc_final: 0.8906 (mt) REVERT: c 265 ASP cc_start: 0.7952 (t0) cc_final: 0.7342 (t0) REVERT: c 357 LEU cc_start: 0.9045 (tp) cc_final: 0.8842 (mp) REVERT: c 536 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8126 (mm) REVERT: c 632 ARG cc_start: 0.8898 (ttp-110) cc_final: 0.8571 (ttp80) REVERT: c 662 ASP cc_start: 0.8417 (OUTLIER) cc_final: 0.8127 (t0) REVERT: c 866 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8771 (mm-30) REVERT: c 910 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7946 (mp0) REVERT: c 930 HIS cc_start: 0.7652 (p-80) cc_final: 0.7419 (p-80) REVERT: c 967 MET cc_start: 0.8907 (mmt) cc_final: 0.8396 (mmp) REVERT: c 970 ASP cc_start: 0.8710 (m-30) cc_final: 0.8254 (m-30) REVERT: c 1079 LEU cc_start: 0.9251 (mm) cc_final: 0.8830 (mm) REVERT: c 1203 MET cc_start: 0.8646 (mtp) cc_final: 0.8312 (mtp) REVERT: c 1255 THR cc_start: 0.7845 (OUTLIER) cc_final: 0.7506 (t) REVERT: c 1276 TYR cc_start: 0.9058 (t80) cc_final: 0.8723 (t80) REVERT: c 1313 PHE cc_start: 0.9088 (m-80) cc_final: 0.8832 (m-80) REVERT: c 1372 HIS cc_start: 0.8305 (m-70) cc_final: 0.7956 (m-70) REVERT: c 1376 GLN cc_start: 0.8730 (mm-40) cc_final: 0.8352 (mm110) REVERT: c 1427 CYS cc_start: 0.8627 (t) cc_final: 0.8187 (t) REVERT: c 1589 PHE cc_start: 0.8868 (m-80) cc_final: 0.8645 (m-80) REVERT: c 1672 ASN cc_start: 0.8786 (OUTLIER) cc_final: 0.8507 (p0) REVERT: c 1820 HIS cc_start: 0.8275 (m170) cc_final: 0.7711 (m90) outliers start: 210 outliers final: 141 residues processed: 2134 average time/residue: 0.6150 time to fit residues: 2218.2947 Evaluate side-chains 2128 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1978 time to evaluate : 5.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ILE Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 109 GLN Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 19 VAL Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 154 HIS Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 174 LYS Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 49 VAL Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 40 VAL Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 63 SER Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 156 ASN Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 61 TYR Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 192 ILE Chi-restraints excluded: chain Q residue 221 ASN Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 68 VAL Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 220 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain S residue 198 THR Chi-restraints excluded: chain T residue 35 THR Chi-restraints excluded: chain T residue 68 ASN Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 94 ILE Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 150 THR Chi-restraints excluded: chain X residue 173 LEU Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 146 ASP Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 20 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 782 TYR Chi-restraints excluded: chain c residue 810 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1660 THR Chi-restraints excluded: chain c residue 1672 ASN Chi-restraints excluded: chain c residue 1829 LEU Chi-restraints excluded: chain c residue 1836 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 708 optimal weight: 7.9990 chunk 538 optimal weight: 0.0970 chunk 372 optimal weight: 10.0000 chunk 79 optimal weight: 3.9990 chunk 342 optimal weight: 9.9990 chunk 481 optimal weight: 0.9990 chunk 719 optimal weight: 9.9990 chunk 761 optimal weight: 2.9990 chunk 375 optimal weight: 2.9990 chunk 681 optimal weight: 9.9990 chunk 205 optimal weight: 1.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 95 GLN B 102 GLN ** B 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN ** C 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 75 ASN H 57 GLN ** H 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 162 GLN L 151 ASN M 3 ASN M 147 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN O 108 GLN P 84 ASN ** P 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 143 HIS T 22 GLN U 24 GLN U 238 HIS W 60 GLN W 92 ASN W 172 ASN Y 196 HIS Z 108 ASN c 51 GLN c 54 GLN c 549 GLN c 616 HIS ** c 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN c1292 GLN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.2773 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 60266 Z= 0.242 Angle : 0.595 13.241 82069 Z= 0.306 Chirality : 0.043 0.311 9682 Planarity : 0.004 0.055 10439 Dihedral : 4.896 82.046 8749 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.74 % Favored : 97.25 % Rotamer: Outliers : 4.05 % Allowed : 19.04 % Favored : 76.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.33 (0.09), residues: 7929 helix: 1.96 (0.09), residues: 3499 sheet: 0.56 (0.13), residues: 1514 loop : -0.20 (0.11), residues: 2916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP F 215 HIS 0.013 0.001 HIS S 65 PHE 0.021 0.001 PHE T 47 TYR 0.022 0.001 TYR W 102 ARG 0.013 0.000 ARG A 127 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2346 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 2123 time to evaluate : 5.282 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: A 53 SER cc_start: 0.9310 (t) cc_final: 0.9094 (t) REVERT: A 71 ILE cc_start: 0.9352 (mt) cc_final: 0.9084 (mt) REVERT: A 117 MET cc_start: 0.8660 (mtp) cc_final: 0.8411 (mtp) REVERT: A 138 TRP cc_start: 0.8661 (t-100) cc_final: 0.8277 (t-100) REVERT: A 155 PHE cc_start: 0.8935 (m-80) cc_final: 0.8583 (m-80) REVERT: B 96 ARG cc_start: 0.8507 (mtt180) cc_final: 0.8302 (mtt-85) REVERT: B 146 GLN cc_start: 0.8602 (mt0) cc_final: 0.8021 (mp10) REVERT: B 159 TRP cc_start: 0.9179 (m100) cc_final: 0.8780 (m100) REVERT: B 179 TYR cc_start: 0.9111 (t80) cc_final: 0.8801 (t80) REVERT: B 195 LYS cc_start: 0.9212 (tttp) cc_final: 0.8892 (ttmm) REVERT: C 21 TYR cc_start: 0.7521 (OUTLIER) cc_final: 0.7060 (t80) REVERT: C 23 GLN cc_start: 0.9163 (mt0) cc_final: 0.8729 (mp10) REVERT: C 90 GLU cc_start: 0.8578 (tp30) cc_final: 0.8263 (tp30) REVERT: C 159 ASN cc_start: 0.8379 (t0) cc_final: 0.7888 (t0) REVERT: D 5 ARG cc_start: 0.7933 (mtm-85) cc_final: 0.7609 (mtm-85) REVERT: D 13 ASN cc_start: 0.8735 (m-40) cc_final: 0.8495 (t0) REVERT: D 41 GLN cc_start: 0.8808 (tm-30) cc_final: 0.8145 (tm-30) REVERT: D 91 LYS cc_start: 0.9204 (tppt) cc_final: 0.8849 (tppt) REVERT: D 95 GLU cc_start: 0.8705 (mm-30) cc_final: 0.8379 (mm-30) REVERT: D 107 MET cc_start: 0.8515 (ttt) cc_final: 0.8254 (ttm) REVERT: D 163 GLU cc_start: 0.8890 (mp0) cc_final: 0.8482 (mp0) REVERT: E 50 LYS cc_start: 0.8643 (pttt) cc_final: 0.8281 (mtmm) REVERT: E 64 LEU cc_start: 0.8724 (mt) cc_final: 0.8386 (mt) REVERT: E 117 GLN cc_start: 0.9430 (tm-30) cc_final: 0.9119 (tm-30) REVERT: F 89 ASP cc_start: 0.8510 (m-30) cc_final: 0.8102 (m-30) REVERT: F 94 GLU cc_start: 0.8520 (mm-30) cc_final: 0.7931 (mm-30) REVERT: F 109 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.8022 (ptmm) REVERT: F 191 LYS cc_start: 0.8814 (mmmm) cc_final: 0.8301 (mmmm) REVERT: F 192 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8600 (mm-30) REVERT: F 225 GLU cc_start: 0.6945 (pp20) cc_final: 0.6279 (pp20) REVERT: G 70 PHE cc_start: 0.8780 (m-80) cc_final: 0.8341 (m-80) REVERT: G 80 MET cc_start: 0.8785 (mmm) cc_final: 0.8332 (mmm) REVERT: G 116 LYS cc_start: 0.9258 (tttt) cc_final: 0.8878 (ttmm) REVERT: G 123 GLN cc_start: 0.8939 (tm-30) cc_final: 0.8662 (tm-30) REVERT: G 159 TYR cc_start: 0.7999 (m-80) cc_final: 0.7783 (m-80) REVERT: G 224 ASN cc_start: 0.8635 (t0) cc_final: 0.8308 (t0) REVERT: H 28 ASP cc_start: 0.8239 (t0) cc_final: 0.7901 (t0) REVERT: H 29 LYS cc_start: 0.8606 (mtpt) cc_final: 0.8325 (mtpt) REVERT: H 30 ASN cc_start: 0.8893 (t0) cc_final: 0.8557 (t0) REVERT: H 84 LYS cc_start: 0.9305 (ptmt) cc_final: 0.9023 (ttmt) REVERT: H 147 GLU cc_start: 0.7813 (pm20) cc_final: 0.7444 (pm20) REVERT: H 150 GLU cc_start: 0.7367 (pt0) cc_final: 0.6937 (pt0) REVERT: I 2 ILE cc_start: 0.8847 (tp) cc_final: 0.8639 (tp) REVERT: I 69 ARG cc_start: 0.8946 (mtp180) cc_final: 0.8659 (mtp180) REVERT: I 74 GLU cc_start: 0.8207 (tp30) cc_final: 0.7934 (tp30) REVERT: I 77 GLU cc_start: 0.7950 (mp0) cc_final: 0.7311 (mp0) REVERT: I 182 MET cc_start: 0.8041 (mmm) cc_final: 0.7700 (mmm) REVERT: I 203 MET cc_start: 0.6598 (mmm) cc_final: 0.6365 (mmm) REVERT: J 8 GLN cc_start: 0.8230 (tm-30) cc_final: 0.7871 (tm-30) REVERT: J 29 LYS cc_start: 0.8328 (tttp) cc_final: 0.8000 (tttp) REVERT: J 31 ASP cc_start: 0.8385 (p0) cc_final: 0.8108 (p0) REVERT: J 37 LYS cc_start: 0.8663 (tttm) cc_final: 0.8065 (tttm) REVERT: J 61 GLN cc_start: 0.9069 (tt0) cc_final: 0.8462 (tt0) REVERT: J 68 LYS cc_start: 0.9337 (tttt) cc_final: 0.8990 (tptt) REVERT: J 71 ASN cc_start: 0.8208 (m-40) cc_final: 0.7968 (m-40) REVERT: J 86 ARG cc_start: 0.8694 (mmm-85) cc_final: 0.8259 (tpp-160) REVERT: J 87 ASN cc_start: 0.9125 (m-40) cc_final: 0.8745 (m110) REVERT: J 90 ASP cc_start: 0.8553 (m-30) cc_final: 0.8320 (m-30) REVERT: J 103 LEU cc_start: 0.9393 (mt) cc_final: 0.9115 (mt) REVERT: J 107 TYR cc_start: 0.8583 (t80) cc_final: 0.8211 (t80) REVERT: J 174 ASN cc_start: 0.9152 (t0) cc_final: 0.8798 (t0) REVERT: K 17 ASP cc_start: 0.8328 (p0) cc_final: 0.8128 (p0) REVERT: K 29 GLN cc_start: 0.8214 (tp-100) cc_final: 0.7965 (tp-100) REVERT: K 67 GLU cc_start: 0.8901 (tt0) cc_final: 0.8653 (tt0) REVERT: K 139 MET cc_start: 0.8554 (ptm) cc_final: 0.8150 (ptm) REVERT: K 167 ASP cc_start: 0.9274 (t0) cc_final: 0.8931 (t0) REVERT: K 176 LEU cc_start: 0.9333 (tp) cc_final: 0.9086 (tp) REVERT: L 19 ASP cc_start: 0.8673 (p0) cc_final: 0.8353 (p0) REVERT: L 49 LYS cc_start: 0.9107 (mtpt) cc_final: 0.8452 (ttpt) REVERT: L 113 LEU cc_start: 0.9135 (mp) cc_final: 0.8776 (mp) REVERT: L 131 GLN cc_start: 0.8374 (pm20) cc_final: 0.7913 (pm20) REVERT: L 132 ARG cc_start: 0.8571 (ttt90) cc_final: 0.8029 (ttt180) REVERT: L 212 LYS cc_start: 0.7625 (mmmm) cc_final: 0.7035 (tttp) REVERT: M 50 MET cc_start: 0.8423 (ptt) cc_final: 0.8132 (ptt) REVERT: M 56 ASP cc_start: 0.8750 (t0) cc_final: 0.8290 (t70) REVERT: M 64 LYS cc_start: 0.9248 (ttmt) cc_final: 0.8990 (ttmm) REVERT: M 70 MET cc_start: 0.8443 (ttp) cc_final: 0.8013 (ttm) REVERT: M 75 GLU cc_start: 0.8669 (mm-30) cc_final: 0.8381 (mm-30) REVERT: M 79 ASP cc_start: 0.8779 (p0) cc_final: 0.8498 (p0) REVERT: M 86 ARG cc_start: 0.8288 (ttm-80) cc_final: 0.7311 (mtt-85) REVERT: M 133 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7149 (mt-10) REVERT: M 157 GLN cc_start: 0.8211 (pm20) cc_final: 0.7747 (pm20) REVERT: M 168 LEU cc_start: 0.8890 (tp) cc_final: 0.8561 (tp) REVERT: M 172 CYS cc_start: 0.8725 (m) cc_final: 0.8472 (m) REVERT: N 57 ASP cc_start: 0.8381 (m-30) cc_final: 0.7979 (m-30) REVERT: O 118 GLN cc_start: 0.9030 (tm-30) cc_final: 0.8806 (tm-30) REVERT: O 155 PHE cc_start: 0.8420 (m-80) cc_final: 0.8037 (m-80) REVERT: O 198 PHE cc_start: 0.8108 (t80) cc_final: 0.7654 (t80) REVERT: P 13 SER cc_start: 0.9126 (t) cc_final: 0.8851 (p) REVERT: P 20 GLN cc_start: 0.8253 (mm-40) cc_final: 0.7829 (mm-40) REVERT: P 166 ASN cc_start: 0.8553 (t0) cc_final: 0.8270 (t0) REVERT: P 226 ARG cc_start: 0.7847 (ptm-80) cc_final: 0.7589 (ptm160) REVERT: P 235 GLN cc_start: 0.9108 (tm-30) cc_final: 0.8849 (tm-30) REVERT: Q 3 TYR cc_start: 0.7942 (t80) cc_final: 0.7389 (t80) REVERT: Q 20 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8332 (mt-10) REVERT: Q 23 GLN cc_start: 0.9174 (mm-40) cc_final: 0.8956 (mm-40) REVERT: Q 108 THR cc_start: 0.9674 (m) cc_final: 0.9289 (p) REVERT: Q 115 LYS cc_start: 0.9080 (mtmt) cc_final: 0.8770 (mtpt) REVERT: Q 116 GLN cc_start: 0.8825 (tm-30) cc_final: 0.8131 (tm-30) REVERT: Q 120 GLN cc_start: 0.8716 (tt0) cc_final: 0.8480 (tt0) REVERT: Q 146 GLN cc_start: 0.9052 (tm-30) cc_final: 0.8515 (tm-30) REVERT: R 53 ARG cc_start: 0.8268 (ptp90) cc_final: 0.8021 (ttp-170) REVERT: R 110 GLU cc_start: 0.7472 (tm-30) cc_final: 0.6959 (tm-30) REVERT: R 133 MET cc_start: 0.8344 (mmp) cc_final: 0.8070 (mmp) REVERT: R 156 MET cc_start: 0.7738 (tpt) cc_final: 0.7402 (tpt) REVERT: R 164 GLN cc_start: 0.9079 (tt0) cc_final: 0.8752 (tt0) REVERT: R 166 ASP cc_start: 0.7965 (m-30) cc_final: 0.7404 (m-30) REVERT: R 178 GLN cc_start: 0.8777 (tp40) cc_final: 0.8386 (tp40) REVERT: R 182 GLN cc_start: 0.8829 (tt0) cc_final: 0.8601 (tm-30) REVERT: R 185 TYR cc_start: 0.8533 (t80) cc_final: 0.8223 (t80) REVERT: R 224 GLN cc_start: 0.8661 (mp10) cc_final: 0.8338 (mp10) REVERT: S 24 TYR cc_start: 0.8478 (m-10) cc_final: 0.8251 (m-80) REVERT: S 67 ASP cc_start: 0.8453 (t70) cc_final: 0.7984 (t0) REVERT: S 94 ASP cc_start: 0.8480 (m-30) cc_final: 0.7966 (m-30) REVERT: S 137 TYR cc_start: 0.8685 (t80) cc_final: 0.8221 (t80) REVERT: S 176 MET cc_start: 0.8250 (tmm) cc_final: 0.8000 (tmm) REVERT: T 8 ASP cc_start: 0.8231 (p0) cc_final: 0.7846 (p0) REVERT: T 57 LEU cc_start: 0.9428 (mt) cc_final: 0.9140 (mt) REVERT: T 94 GLU cc_start: 0.8191 (tp30) cc_final: 0.7896 (tp30) REVERT: T 136 MET cc_start: 0.8248 (mtm) cc_final: 0.7938 (mtm) REVERT: T 147 GLN cc_start: 0.8433 (mm110) cc_final: 0.7839 (mm110) REVERT: T 150 MET cc_start: 0.8824 (tmm) cc_final: 0.8330 (tmm) REVERT: T 167 LYS cc_start: 0.8766 (ptpp) cc_final: 0.8339 (ptpp) REVERT: T 173 LYS cc_start: 0.8840 (mtmm) cc_final: 0.8399 (mtmm) REVERT: T 215 TRP cc_start: 0.8213 (p90) cc_final: 0.7880 (p90) REVERT: U 11 ARG cc_start: 0.8240 (mtt-85) cc_final: 0.7611 (mmt-90) REVERT: U 23 TYR cc_start: 0.8171 (m-80) cc_final: 0.7801 (m-10) REVERT: U 71 LYS cc_start: 0.8992 (ttpt) cc_final: 0.8627 (tttp) REVERT: U 97 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8530 (mm-30) REVERT: U 120 ASP cc_start: 0.8677 (m-30) cc_final: 0.8385 (m-30) REVERT: U 123 GLN cc_start: 0.8767 (tm-30) cc_final: 0.7829 (tm-30) REVERT: U 127 GLN cc_start: 0.8924 (tt0) cc_final: 0.8321 (tt0) REVERT: V 19 ARG cc_start: 0.8683 (ttp-170) cc_final: 0.7504 (ttp-170) REVERT: V 54 MET cc_start: 0.8559 (mmm) cc_final: 0.8190 (mmm) REVERT: V 82 MET cc_start: 0.9160 (mtm) cc_final: 0.8934 (mtm) REVERT: V 89 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8482 (ttp-110) REVERT: V 94 ILE cc_start: 0.9136 (OUTLIER) cc_final: 0.8932 (mp) REVERT: V 98 LEU cc_start: 0.9489 (mm) cc_final: 0.9143 (mm) REVERT: W 30 GLN cc_start: 0.8976 (tp40) cc_final: 0.8695 (tp40) REVERT: W 40 LYS cc_start: 0.9093 (mttm) cc_final: 0.8813 (mttm) REVERT: W 60 GLN cc_start: 0.9159 (mt0) cc_final: 0.8899 (mt0) REVERT: W 80 GLN cc_start: 0.8763 (mm-40) cc_final: 0.8539 (tp40) REVERT: W 128 CYS cc_start: 0.9080 (t) cc_final: 0.8562 (p) REVERT: W 133 ASP cc_start: 0.8645 (t70) cc_final: 0.8393 (t70) REVERT: W 143 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8596 (mm-30) REVERT: X 3 TYR cc_start: 0.8993 (t80) cc_final: 0.8776 (t80) REVERT: X 27 GLN cc_start: 0.8091 (pp30) cc_final: 0.7757 (pp30) REVERT: X 63 ASN cc_start: 0.8814 (m-40) cc_final: 0.8484 (m-40) REVERT: X 68 LYS cc_start: 0.9277 (tmmt) cc_final: 0.8863 (tppt) REVERT: X 86 ARG cc_start: 0.8664 (mmm-85) cc_final: 0.7926 (mmm160) REVERT: X 90 ASP cc_start: 0.8345 (m-30) cc_final: 0.8046 (m-30) REVERT: X 140 LEU cc_start: 0.9203 (mt) cc_final: 0.8570 (mm) REVERT: X 144 ASP cc_start: 0.8337 (m-30) cc_final: 0.7969 (m-30) REVERT: X 165 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8099 (mm-30) REVERT: X 171 PHE cc_start: 0.9067 (t80) cc_final: 0.8867 (t80) REVERT: X 178 PHE cc_start: 0.9089 (m-80) cc_final: 0.8677 (m-80) REVERT: Y 29 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8290 (mm-40) REVERT: Y 67 GLU cc_start: 0.8681 (tm-30) cc_final: 0.8295 (tm-30) REVERT: Y 93 MET cc_start: 0.8375 (OUTLIER) cc_final: 0.7828 (mtm) REVERT: Y 115 ASP cc_start: 0.8485 (p0) cc_final: 0.8250 (p0) REVERT: Y 117 GLU cc_start: 0.8624 (mp0) cc_final: 0.8246 (mp0) REVERT: Y 167 ASP cc_start: 0.9110 (t0) cc_final: 0.8732 (t0) REVERT: Z 48 ASP cc_start: 0.8663 (m-30) cc_final: 0.8084 (t0) REVERT: Z 85 THR cc_start: 0.8815 (p) cc_final: 0.8603 (p) REVERT: Z 150 ASP cc_start: 0.8370 (OUTLIER) cc_final: 0.8120 (m-30) REVERT: Z 157 ASN cc_start: 0.8406 (m110) cc_final: 0.7792 (m110) REVERT: a 104 ASN cc_start: 0.9105 (t0) cc_final: 0.8715 (t0) REVERT: a 127 MET cc_start: 0.8808 (ptp) cc_final: 0.8500 (ptp) REVERT: a 147 GLN cc_start: 0.9409 (tp-100) cc_final: 0.9075 (tp-100) REVERT: a 180 ASP cc_start: 0.8676 (t70) cc_final: 0.8329 (t70) REVERT: b 123 GLN cc_start: 0.8696 (mt0) cc_final: 0.8132 (mt0) REVERT: b 151 GLU cc_start: 0.8555 (tt0) cc_final: 0.8102 (tt0) REVERT: b 154 GLN cc_start: 0.8133 (tm-30) cc_final: 0.7666 (tm-30) REVERT: b 158 ASN cc_start: 0.8939 (m-40) cc_final: 0.7855 (m-40) REVERT: b 196 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8551 (mttp) REVERT: c 31 GLU cc_start: 0.8236 (pm20) cc_final: 0.7931 (pm20) REVERT: c 40 TYR cc_start: 0.8276 (p90) cc_final: 0.7964 (p90) REVERT: c 55 ILE cc_start: 0.8767 (mt) cc_final: 0.8563 (mt) REVERT: c 171 ASN cc_start: 0.8692 (m110) cc_final: 0.8389 (p0) REVERT: c 248 LEU cc_start: 0.9131 (mt) cc_final: 0.8919 (mt) REVERT: c 265 ASP cc_start: 0.7778 (t0) cc_final: 0.7205 (t0) REVERT: c 318 MET cc_start: 0.7829 (ptp) cc_final: 0.7579 (ptp) REVERT: c 357 LEU cc_start: 0.9009 (tp) cc_final: 0.8808 (mp) REVERT: c 461 ILE cc_start: 0.9012 (OUTLIER) cc_final: 0.8797 (mt) REVERT: c 536 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.8066 (mm) REVERT: c 632 ARG cc_start: 0.8880 (ttp-110) cc_final: 0.8382 (ttp80) REVERT: c 662 ASP cc_start: 0.8365 (OUTLIER) cc_final: 0.8083 (t0) REVERT: c 910 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7986 (mp0) REVERT: c 930 HIS cc_start: 0.7703 (p-80) cc_final: 0.7168 (p90) REVERT: c 967 MET cc_start: 0.8891 (mmt) cc_final: 0.8383 (mmp) REVERT: c 970 ASP cc_start: 0.8717 (m-30) cc_final: 0.8252 (m-30) REVERT: c 1079 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8822 (mm) REVERT: c 1203 MET cc_start: 0.8635 (mtp) cc_final: 0.8356 (mtp) REVERT: c 1255 THR cc_start: 0.7886 (OUTLIER) cc_final: 0.7548 (t) REVERT: c 1276 TYR cc_start: 0.9094 (t80) cc_final: 0.8836 (t80) REVERT: c 1313 PHE cc_start: 0.9101 (m-80) cc_final: 0.8858 (m-80) REVERT: c 1372 HIS cc_start: 0.8301 (m-70) cc_final: 0.7960 (m-70) REVERT: c 1376 GLN cc_start: 0.8746 (mm-40) cc_final: 0.8378 (mm110) REVERT: c 1427 CYS cc_start: 0.8535 (t) cc_final: 0.8072 (t) REVERT: c 1589 PHE cc_start: 0.8832 (m-80) cc_final: 0.8616 (m-80) REVERT: c 1672 ASN cc_start: 0.8680 (OUTLIER) cc_final: 0.8459 (p0) REVERT: c 1695 GLU cc_start: 0.8631 (tt0) cc_final: 0.8279 (tm-30) REVERT: c 1720 MET cc_start: 0.5163 (ptt) cc_final: 0.4839 (ptt) REVERT: c 1820 HIS cc_start: 0.8229 (m170) cc_final: 0.7658 (m90) outliers start: 223 outliers final: 150 residues processed: 2207 average time/residue: 0.5606 time to fit residues: 2082.4058 Evaluate side-chains 2215 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 2053 time to evaluate : 5.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 206 ASN Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 19 VAL Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 65 HIS Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 100 LEU Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 99 THR Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 127 MET Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 61 TYR Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 170 SER Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 20 GLN Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 75 SER Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain Q residue 107 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 66 VAL Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain S residue 198 THR Chi-restraints excluded: chain T residue 35 THR Chi-restraints excluded: chain T residue 68 ASN Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 34 GLN Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 94 ILE Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 143 LEU Chi-restraints excluded: chain X residue 150 THR Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 146 ASP Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 150 ASP Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 20 THR Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 536 LEU Chi-restraints excluded: chain c residue 595 THR Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 810 ILE Chi-restraints excluded: chain c residue 811 LEU Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 892 LEU Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 998 ASN Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1193 LEU Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1409 LEU Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1660 THR Chi-restraints excluded: chain c residue 1672 ASN Chi-restraints excluded: chain c residue 1777 VAL Chi-restraints excluded: chain c residue 1836 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 634 optimal weight: 0.6980 chunk 432 optimal weight: 7.9990 chunk 11 optimal weight: 5.9990 chunk 567 optimal weight: 0.9990 chunk 314 optimal weight: 4.9990 chunk 649 optimal weight: 6.9990 chunk 526 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 388 optimal weight: 5.9990 chunk 683 optimal weight: 9.9990 chunk 192 optimal weight: 20.0000 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 109 GLN C 85 ASN D 170 GLN ** E 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 57 GLN I 156 ASN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 162 GLN M 3 ASN M 104 ASN M 147 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN P 84 ASN ** P 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 65 HIS S 143 HIS ** T 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 33 ASN W 92 ASN ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 172 ASN ** c 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1366 HIS ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.2978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 60266 Z= 0.365 Angle : 0.632 12.437 82069 Z= 0.326 Chirality : 0.044 0.302 9682 Planarity : 0.004 0.059 10439 Dihedral : 4.917 79.835 8749 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.19 % Favored : 96.80 % Rotamer: Outliers : 5.23 % Allowed : 20.04 % Favored : 74.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.09), residues: 7929 helix: 1.89 (0.09), residues: 3511 sheet: 0.47 (0.13), residues: 1507 loop : -0.29 (0.11), residues: 2911 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 69 HIS 0.006 0.001 HIS L 36 PHE 0.041 0.002 PHE E 179 TYR 0.029 0.002 TYR Q 21 ARG 0.008 0.001 ARG K 9 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2307 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 2019 time to evaluate : 5.211 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: A 53 SER cc_start: 0.9318 (t) cc_final: 0.9103 (t) REVERT: A 71 ILE cc_start: 0.9359 (mt) cc_final: 0.9117 (mt) REVERT: A 78 MET cc_start: 0.8685 (mtp) cc_final: 0.8435 (mtp) REVERT: A 138 TRP cc_start: 0.8745 (t-100) cc_final: 0.8319 (t-100) REVERT: B 72 MET cc_start: 0.8571 (mmm) cc_final: 0.8000 (mmt) REVERT: B 96 ARG cc_start: 0.8563 (mtt180) cc_final: 0.8309 (mtt-85) REVERT: B 146 GLN cc_start: 0.8673 (mt0) cc_final: 0.8054 (mt0) REVERT: B 179 TYR cc_start: 0.9127 (t80) cc_final: 0.8798 (t80) REVERT: B 195 LYS cc_start: 0.9247 (tttp) cc_final: 0.8903 (ttmm) REVERT: C 21 TYR cc_start: 0.7543 (OUTLIER) cc_final: 0.7081 (t80) REVERT: C 23 GLN cc_start: 0.9208 (mt0) cc_final: 0.8862 (mm-40) REVERT: C 90 GLU cc_start: 0.8628 (tp30) cc_final: 0.8256 (tp30) REVERT: C 159 ASN cc_start: 0.8496 (t0) cc_final: 0.7883 (t0) REVERT: C 174 LYS cc_start: 0.9195 (OUTLIER) cc_final: 0.8985 (ptpp) REVERT: C 215 GLN cc_start: 0.8469 (pp30) cc_final: 0.7921 (pp30) REVERT: D 13 ASN cc_start: 0.8788 (m-40) cc_final: 0.8582 (m-40) REVERT: D 41 GLN cc_start: 0.8815 (tm-30) cc_final: 0.8131 (tm-30) REVERT: D 52 LYS cc_start: 0.8694 (mmmt) cc_final: 0.8320 (mtpp) REVERT: D 91 LYS cc_start: 0.9232 (tppt) cc_final: 0.8860 (tppt) REVERT: D 95 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8383 (mm-30) REVERT: D 107 MET cc_start: 0.8637 (ttt) cc_final: 0.8347 (ttm) REVERT: D 163 GLU cc_start: 0.8926 (mp0) cc_final: 0.8496 (mp0) REVERT: D 192 GLN cc_start: 0.9087 (tp40) cc_final: 0.8757 (tp-100) REVERT: E 50 LYS cc_start: 0.8745 (pttt) cc_final: 0.8325 (mtmm) REVERT: E 64 LEU cc_start: 0.8826 (mt) cc_final: 0.8427 (mt) REVERT: E 107 ARG cc_start: 0.8626 (ttm-80) cc_final: 0.8408 (mtt90) REVERT: E 117 GLN cc_start: 0.9447 (tm-30) cc_final: 0.9079 (tm-30) REVERT: F 94 GLU cc_start: 0.8558 (mm-30) cc_final: 0.7988 (mm-30) REVERT: F 191 LYS cc_start: 0.8853 (mmmm) cc_final: 0.8291 (mmmm) REVERT: F 192 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8610 (mm-30) REVERT: F 225 GLU cc_start: 0.6893 (pp20) cc_final: 0.6316 (pp20) REVERT: G 34 GLN cc_start: 0.8563 (tp40) cc_final: 0.8274 (tp40) REVERT: G 80 MET cc_start: 0.8844 (mmm) cc_final: 0.8620 (tpp) REVERT: G 116 LYS cc_start: 0.9311 (tttt) cc_final: 0.8926 (ttmm) REVERT: G 123 GLN cc_start: 0.9041 (tm-30) cc_final: 0.8729 (tm-30) REVERT: G 128 ASN cc_start: 0.8876 (m110) cc_final: 0.8624 (m110) REVERT: G 144 ASP cc_start: 0.7469 (t0) cc_final: 0.6823 (t0) REVERT: G 147 GLN cc_start: 0.8578 (mp10) cc_final: 0.7827 (mp10) REVERT: G 159 TYR cc_start: 0.7970 (m-80) cc_final: 0.7760 (m-10) REVERT: G 224 ASN cc_start: 0.8690 (t0) cc_final: 0.8369 (t0) REVERT: H 28 ASP cc_start: 0.8286 (t0) cc_final: 0.7925 (t0) REVERT: H 29 LYS cc_start: 0.8706 (mtpt) cc_final: 0.8445 (mtpt) REVERT: H 84 LYS cc_start: 0.9358 (OUTLIER) cc_final: 0.9051 (ttmt) REVERT: H 150 GLU cc_start: 0.7233 (pt0) cc_final: 0.6877 (pt0) REVERT: I 33 MET cc_start: 0.8878 (tmm) cc_final: 0.8642 (tmm) REVERT: I 44 MET cc_start: 0.8704 (mmm) cc_final: 0.8457 (mmp) REVERT: I 69 ARG cc_start: 0.9023 (mtp180) cc_final: 0.8753 (mtp180) REVERT: I 77 GLU cc_start: 0.8006 (mp0) cc_final: 0.7572 (mp0) REVERT: I 191 LYS cc_start: 0.8994 (ttmt) cc_final: 0.8569 (tttp) REVERT: J 8 GLN cc_start: 0.8267 (tm-30) cc_final: 0.7835 (tm-30) REVERT: J 27 GLN cc_start: 0.9109 (OUTLIER) cc_final: 0.8176 (pp30) REVERT: J 29 LYS cc_start: 0.8439 (tttp) cc_final: 0.8123 (tttp) REVERT: J 31 ASP cc_start: 0.8385 (p0) cc_final: 0.8079 (p0) REVERT: J 37 LYS cc_start: 0.8756 (tttm) cc_final: 0.8198 (tttm) REVERT: J 61 GLN cc_start: 0.9104 (tt0) cc_final: 0.8633 (tt0) REVERT: J 68 LYS cc_start: 0.9342 (tttt) cc_final: 0.9004 (tptt) REVERT: J 86 ARG cc_start: 0.8743 (mmm-85) cc_final: 0.8233 (tpp-160) REVERT: J 87 ASN cc_start: 0.9176 (m-40) cc_final: 0.8769 (m110) REVERT: J 90 ASP cc_start: 0.8554 (m-30) cc_final: 0.8341 (m-30) REVERT: J 107 TYR cc_start: 0.8579 (t80) cc_final: 0.8150 (t80) REVERT: J 174 ASN cc_start: 0.9192 (t0) cc_final: 0.8815 (t0) REVERT: K 67 GLU cc_start: 0.8919 (tt0) cc_final: 0.8685 (tt0) REVERT: K 107 ARG cc_start: 0.8113 (mmm160) cc_final: 0.7880 (mmm160) REVERT: K 139 MET cc_start: 0.8560 (ptm) cc_final: 0.8102 (ptm) REVERT: K 167 ASP cc_start: 0.9308 (t0) cc_final: 0.8951 (t0) REVERT: K 176 LEU cc_start: 0.9320 (tp) cc_final: 0.8942 (tp) REVERT: L 49 LYS cc_start: 0.9168 (mtpt) cc_final: 0.8458 (tttt) REVERT: L 69 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8710 (mm-30) REVERT: L 99 ARG cc_start: 0.8834 (ttm-80) cc_final: 0.8630 (ttm-80) REVERT: L 106 VAL cc_start: 0.9556 (OUTLIER) cc_final: 0.9297 (p) REVERT: L 113 LEU cc_start: 0.9130 (mp) cc_final: 0.8631 (mp) REVERT: L 131 GLN cc_start: 0.8417 (pm20) cc_final: 0.7947 (pm20) REVERT: L 132 ARG cc_start: 0.8709 (ttt90) cc_final: 0.8168 (ttt180) REVERT: L 212 LYS cc_start: 0.7693 (mmmm) cc_final: 0.7175 (tttp) REVERT: M 50 MET cc_start: 0.8481 (ptt) cc_final: 0.8236 (ptt) REVERT: M 56 ASP cc_start: 0.8936 (t0) cc_final: 0.8702 (t0) REVERT: M 64 LYS cc_start: 0.9260 (OUTLIER) cc_final: 0.8990 (ttmm) REVERT: M 70 MET cc_start: 0.8534 (ttp) cc_final: 0.8031 (ttm) REVERT: M 75 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8403 (mm-30) REVERT: N 57 ASP cc_start: 0.8336 (m-30) cc_final: 0.7936 (m-30) REVERT: O 101 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8607 (mm-40) REVERT: O 118 GLN cc_start: 0.9148 (tm-30) cc_final: 0.8890 (tm-30) REVERT: O 122 GLN cc_start: 0.8554 (mm-40) cc_final: 0.8181 (tp-100) REVERT: O 157 TRP cc_start: 0.9075 (m100) cc_final: 0.8850 (m100) REVERT: O 176 ARG cc_start: 0.8775 (mtt90) cc_final: 0.8483 (mmm-85) REVERT: O 198 PHE cc_start: 0.8145 (t80) cc_final: 0.7675 (t80) REVERT: P 17 ARG cc_start: 0.8121 (mtm180) cc_final: 0.7731 (mtp180) REVERT: P 184 MET cc_start: 0.8609 (tpp) cc_final: 0.8373 (mmm) REVERT: P 226 ARG cc_start: 0.7916 (ptm-80) cc_final: 0.7692 (ptm160) REVERT: P 235 GLN cc_start: 0.9128 (tm-30) cc_final: 0.8872 (tm-30) REVERT: Q 20 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8353 (mt-10) REVERT: Q 115 LYS cc_start: 0.9080 (mtmt) cc_final: 0.8788 (mtpt) REVERT: Q 116 GLN cc_start: 0.8866 (tm-30) cc_final: 0.8239 (tm-30) REVERT: Q 146 GLN cc_start: 0.9120 (tm-30) cc_final: 0.8673 (tm-30) REVERT: R 53 ARG cc_start: 0.8268 (ptp90) cc_final: 0.8062 (ttp-170) REVERT: R 110 GLU cc_start: 0.7616 (tm-30) cc_final: 0.7041 (tm-30) REVERT: R 133 MET cc_start: 0.8398 (mmp) cc_final: 0.8113 (mmp) REVERT: R 156 MET cc_start: 0.7610 (tpt) cc_final: 0.6901 (tpt) REVERT: R 164 GLN cc_start: 0.9101 (tt0) cc_final: 0.8807 (tt0) REVERT: R 178 GLN cc_start: 0.8816 (tp40) cc_final: 0.8407 (tp40) REVERT: R 182 GLN cc_start: 0.8862 (tt0) cc_final: 0.8621 (tm-30) REVERT: R 185 TYR cc_start: 0.8533 (t80) cc_final: 0.8288 (t80) REVERT: S 24 TYR cc_start: 0.8485 (m-10) cc_final: 0.8261 (m-80) REVERT: S 62 LYS cc_start: 0.8758 (mmmt) cc_final: 0.8535 (mmmt) REVERT: S 67 ASP cc_start: 0.8420 (t70) cc_final: 0.8126 (t0) REVERT: S 88 MET cc_start: 0.8735 (mtp) cc_final: 0.8480 (mtp) REVERT: S 94 ASP cc_start: 0.8489 (m-30) cc_final: 0.8007 (m-30) REVERT: S 106 SER cc_start: 0.9236 (p) cc_final: 0.8982 (t) REVERT: S 112 ILE cc_start: 0.9603 (mp) cc_final: 0.9401 (mp) REVERT: S 137 TYR cc_start: 0.8769 (t80) cc_final: 0.8307 (t80) REVERT: S 176 MET cc_start: 0.8297 (tmm) cc_final: 0.8075 (tmm) REVERT: T 8 ASP cc_start: 0.8312 (p0) cc_final: 0.7969 (p0) REVERT: T 57 LEU cc_start: 0.9403 (mt) cc_final: 0.9134 (mt) REVERT: T 94 GLU cc_start: 0.8149 (tp30) cc_final: 0.7873 (tp30) REVERT: T 136 MET cc_start: 0.8388 (mtm) cc_final: 0.8115 (mtm) REVERT: T 147 GLN cc_start: 0.8453 (mm110) cc_final: 0.7909 (mm110) REVERT: T 150 MET cc_start: 0.8870 (tmm) cc_final: 0.8423 (tmm) REVERT: T 167 LYS cc_start: 0.8843 (ptpp) cc_final: 0.8419 (ptpp) REVERT: T 173 LYS cc_start: 0.8833 (mtmm) cc_final: 0.8380 (mtmm) REVERT: T 215 TRP cc_start: 0.8310 (p90) cc_final: 0.7837 (p90) REVERT: U 11 ARG cc_start: 0.8228 (mtt-85) cc_final: 0.7724 (mmt-90) REVERT: U 23 TYR cc_start: 0.8264 (m-80) cc_final: 0.7938 (m-10) REVERT: U 71 LYS cc_start: 0.9002 (ttpt) cc_final: 0.8626 (tttp) REVERT: U 97 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8600 (mm-30) REVERT: U 120 ASP cc_start: 0.8797 (m-30) cc_final: 0.8484 (m-30) REVERT: U 172 GLN cc_start: 0.8649 (tt0) cc_final: 0.8380 (tt0) REVERT: V 19 ARG cc_start: 0.8790 (ttp-170) cc_final: 0.7544 (ttp-170) REVERT: V 54 MET cc_start: 0.8620 (mmm) cc_final: 0.8221 (mmm) REVERT: V 63 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9197 (mm) REVERT: V 89 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8507 (ttp-110) REVERT: V 98 LEU cc_start: 0.9550 (mm) cc_final: 0.9277 (mm) REVERT: W 30 GLN cc_start: 0.8975 (tp40) cc_final: 0.8727 (tp40) REVERT: W 40 LYS cc_start: 0.9170 (mttm) cc_final: 0.8822 (mttm) REVERT: W 49 TYR cc_start: 0.8697 (m-80) cc_final: 0.8428 (m-80) REVERT: W 80 GLN cc_start: 0.8771 (mm-40) cc_final: 0.8506 (tp40) REVERT: W 128 CYS cc_start: 0.9131 (t) cc_final: 0.8515 (p) REVERT: W 143 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8543 (mm-30) REVERT: W 150 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7944 (mm-30) REVERT: X 3 TYR cc_start: 0.9106 (t80) cc_final: 0.8851 (t80) REVERT: X 27 GLN cc_start: 0.8153 (pp30) cc_final: 0.7721 (pp30) REVERT: X 63 ASN cc_start: 0.8693 (m-40) cc_final: 0.8480 (m110) REVERT: X 86 ARG cc_start: 0.8624 (mmm-85) cc_final: 0.7674 (mmm160) REVERT: X 90 ASP cc_start: 0.8436 (m-30) cc_final: 0.7482 (m-30) REVERT: X 140 LEU cc_start: 0.9212 (mt) cc_final: 0.8583 (mm) REVERT: X 144 ASP cc_start: 0.8490 (m-30) cc_final: 0.8162 (m-30) REVERT: X 178 PHE cc_start: 0.9165 (m-80) cc_final: 0.8754 (m-80) REVERT: Y 29 GLN cc_start: 0.8587 (mm-40) cc_final: 0.8359 (mm-40) REVERT: Y 67 GLU cc_start: 0.8699 (tm-30) cc_final: 0.8300 (tm-30) REVERT: Y 72 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7993 (mm-30) REVERT: Y 93 MET cc_start: 0.8403 (OUTLIER) cc_final: 0.7816 (mtm) REVERT: Y 117 GLU cc_start: 0.8714 (mp0) cc_final: 0.8494 (mp0) REVERT: Y 167 ASP cc_start: 0.9077 (t0) cc_final: 0.8696 (t0) REVERT: Y 176 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8903 (tp) REVERT: Z 48 ASP cc_start: 0.8758 (m-30) cc_final: 0.8070 (t0) REVERT: Z 157 ASN cc_start: 0.8550 (m110) cc_final: 0.7928 (m110) REVERT: a 50 MET cc_start: 0.8494 (ptp) cc_final: 0.8287 (ptt) REVERT: a 127 MET cc_start: 0.9030 (ptp) cc_final: 0.8804 (ptp) REVERT: a 147 GLN cc_start: 0.9489 (tp-100) cc_final: 0.9193 (tp-100) REVERT: a 180 ASP cc_start: 0.8701 (t70) cc_final: 0.8111 (t70) REVERT: b 123 GLN cc_start: 0.8725 (mt0) cc_final: 0.8161 (mt0) REVERT: b 151 GLU cc_start: 0.8583 (tt0) cc_final: 0.8270 (tt0) REVERT: b 154 GLN cc_start: 0.8083 (tm-30) cc_final: 0.7663 (tm-30) REVERT: b 158 ASN cc_start: 0.8925 (m-40) cc_final: 0.7896 (m-40) REVERT: b 196 LYS cc_start: 0.8873 (mtmm) cc_final: 0.8609 (mttp) REVERT: c 31 GLU cc_start: 0.8288 (pm20) cc_final: 0.7959 (pm20) REVERT: c 40 TYR cc_start: 0.8295 (p90) cc_final: 0.7824 (p90) REVERT: c 55 ILE cc_start: 0.8842 (mt) cc_final: 0.8617 (mt) REVERT: c 98 PHE cc_start: 0.8356 (m-80) cc_final: 0.7964 (m-80) REVERT: c 171 ASN cc_start: 0.8741 (m110) cc_final: 0.8430 (p0) REVERT: c 265 ASP cc_start: 0.7712 (t70) cc_final: 0.7167 (t0) REVERT: c 461 ILE cc_start: 0.9050 (OUTLIER) cc_final: 0.8771 (mt) REVERT: c 506 PHE cc_start: 0.8903 (t80) cc_final: 0.8604 (t80) REVERT: c 567 ARG cc_start: 0.8537 (mmt-90) cc_final: 0.8064 (mmt-90) REVERT: c 603 MET cc_start: 0.8852 (mmm) cc_final: 0.8634 (mmm) REVERT: c 632 ARG cc_start: 0.8863 (ttp-110) cc_final: 0.8527 (ttp80) REVERT: c 662 ASP cc_start: 0.8412 (OUTLIER) cc_final: 0.8152 (t0) REVERT: c 910 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7967 (mp0) REVERT: c 930 HIS cc_start: 0.7749 (p-80) cc_final: 0.7275 (p90) REVERT: c 967 MET cc_start: 0.8938 (mmt) cc_final: 0.8416 (mmp) REVERT: c 970 ASP cc_start: 0.8681 (m-30) cc_final: 0.8234 (m-30) REVERT: c 1093 ASP cc_start: 0.7108 (OUTLIER) cc_final: 0.6884 (m-30) REVERT: c 1203 MET cc_start: 0.8653 (mtp) cc_final: 0.8315 (mtp) REVERT: c 1255 THR cc_start: 0.8023 (OUTLIER) cc_final: 0.7717 (t) REVERT: c 1276 TYR cc_start: 0.9101 (t80) cc_final: 0.8780 (t80) REVERT: c 1311 ASP cc_start: 0.8865 (t0) cc_final: 0.8654 (t0) REVERT: c 1313 PHE cc_start: 0.9143 (m-80) cc_final: 0.8906 (m-80) REVERT: c 1372 HIS cc_start: 0.8305 (m-70) cc_final: 0.7965 (m-70) REVERT: c 1376 GLN cc_start: 0.8837 (mm-40) cc_final: 0.8385 (mm110) REVERT: c 1427 CYS cc_start: 0.8718 (t) cc_final: 0.8270 (t) REVERT: c 1589 PHE cc_start: 0.8940 (m-80) cc_final: 0.8733 (m-80) REVERT: c 1672 ASN cc_start: 0.8715 (OUTLIER) cc_final: 0.8472 (p0) REVERT: c 1720 MET cc_start: 0.5354 (ptt) cc_final: 0.5075 (ptt) REVERT: c 1820 HIS cc_start: 0.8316 (m170) cc_final: 0.7751 (m90) outliers start: 288 outliers final: 200 residues processed: 2139 average time/residue: 0.6321 time to fit residues: 2296.0123 Evaluate side-chains 2174 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 1959 time to evaluate : 5.257 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ILE Chi-restraints excluded: chain A residue 95 GLN Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 109 GLN Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 19 VAL Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 147 THR Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 174 LYS Chi-restraints excluded: chain C residue 177 THR Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 54 ILE Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 65 HIS Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 49 VAL Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 63 SER Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 84 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 130 MET Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 27 GLN Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 53 SER Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 99 THR Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 64 LYS Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 127 MET Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 170 SER Chi-restraints excluded: chain N residue 194 ILE Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 75 SER Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 155 ASN Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 107 ILE Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 221 ASN Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 90 ASP Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 142 LEU Chi-restraints excluded: chain R residue 220 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain S residue 198 THR Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 68 ASN Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain U residue 215 ILE Chi-restraints excluded: chain V residue 10 ASP Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 60 SER Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 156 ASN Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 143 LEU Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 146 ASP Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 20 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 206 THR Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 432 VAL Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 720 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 734 THR Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 811 LEU Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 892 LEU Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 1008 VAL Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1193 LEU Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1302 MET Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1447 LEU Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1660 THR Chi-restraints excluded: chain c residue 1672 ASN Chi-restraints excluded: chain c residue 1677 LEU Chi-restraints excluded: chain c residue 1777 VAL Chi-restraints excluded: chain c residue 1836 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 256 optimal weight: 4.9990 chunk 685 optimal weight: 10.0000 chunk 150 optimal weight: 4.9990 chunk 447 optimal weight: 6.9990 chunk 188 optimal weight: 1.9990 chunk 762 optimal weight: 9.9990 chunk 632 optimal weight: 4.9990 chunk 353 optimal weight: 9.9990 chunk 63 optimal weight: 0.0030 chunk 252 optimal weight: 7.9990 chunk 400 optimal weight: 0.6980 overall best weight: 2.5396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 109 GLN C 85 ASN D 170 GLN H 57 GLN J 55 GLN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 151 GLN M 3 ASN M 147 GLN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN P 109 GLN ** P 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 166 ASN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 65 HIS ** T 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 ASN ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 95 HIS c 246 GLN c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.3151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 60266 Z= 0.300 Angle : 0.619 14.138 82069 Z= 0.317 Chirality : 0.043 0.310 9682 Planarity : 0.004 0.058 10439 Dihedral : 4.860 79.227 8749 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 4.76 % Allowed : 21.40 % Favored : 73.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.18 (0.09), residues: 7929 helix: 1.89 (0.09), residues: 3493 sheet: 0.45 (0.13), residues: 1487 loop : -0.33 (0.11), residues: 2949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP c 69 HIS 0.019 0.001 HIS S 65 PHE 0.029 0.002 PHE Q 171 TYR 0.037 0.001 TYR Q 21 ARG 0.010 0.000 ARG P 3 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2292 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 2030 time to evaluate : 5.244 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: A 53 SER cc_start: 0.9319 (t) cc_final: 0.9107 (t) REVERT: A 71 ILE cc_start: 0.9323 (mt) cc_final: 0.9095 (mt) REVERT: A 138 TRP cc_start: 0.8712 (t-100) cc_final: 0.8295 (t-100) REVERT: B 60 PHE cc_start: 0.7953 (t80) cc_final: 0.7713 (t80) REVERT: B 146 GLN cc_start: 0.8682 (mt0) cc_final: 0.8056 (mt0) REVERT: B 179 TYR cc_start: 0.9071 (t80) cc_final: 0.8744 (t80) REVERT: B 195 LYS cc_start: 0.9232 (tttp) cc_final: 0.8837 (ttmm) REVERT: B 199 LYS cc_start: 0.8992 (mtpp) cc_final: 0.8784 (mtpp) REVERT: B 226 ARG cc_start: 0.8372 (ptm-80) cc_final: 0.8164 (ptm-80) REVERT: C 21 TYR cc_start: 0.7558 (OUTLIER) cc_final: 0.7082 (t80) REVERT: C 23 GLN cc_start: 0.9196 (mt0) cc_final: 0.8863 (mm-40) REVERT: C 90 GLU cc_start: 0.8651 (tp30) cc_final: 0.8281 (tp30) REVERT: C 143 ARG cc_start: 0.8618 (mmt180) cc_final: 0.8372 (mmt180) REVERT: C 159 ASN cc_start: 0.8550 (t0) cc_final: 0.7957 (t0) REVERT: C 215 GLN cc_start: 0.8578 (pp30) cc_final: 0.8131 (pp30) REVERT: D 3 LEU cc_start: 0.8873 (tp) cc_final: 0.8462 (tp) REVERT: D 5 ARG cc_start: 0.7815 (mtm-85) cc_final: 0.7406 (mtm-85) REVERT: D 41 GLN cc_start: 0.8818 (tm-30) cc_final: 0.8132 (tm-30) REVERT: D 52 LYS cc_start: 0.8654 (mmmt) cc_final: 0.8252 (mmmt) REVERT: D 91 LYS cc_start: 0.9242 (tppt) cc_final: 0.8663 (tppt) REVERT: D 95 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8384 (mm-30) REVERT: D 163 GLU cc_start: 0.8908 (mp0) cc_final: 0.8442 (mp0) REVERT: D 192 GLN cc_start: 0.9111 (tp40) cc_final: 0.8787 (tp-100) REVERT: E 50 LYS cc_start: 0.8783 (pttt) cc_final: 0.8376 (mtmm) REVERT: E 64 LEU cc_start: 0.8816 (mt) cc_final: 0.8410 (mt) REVERT: E 117 GLN cc_start: 0.9444 (tm-30) cc_final: 0.9102 (tm-30) REVERT: E 140 MET cc_start: 0.8009 (mmm) cc_final: 0.7800 (mmm) REVERT: F 94 GLU cc_start: 0.8558 (mm-30) cc_final: 0.7992 (mm-30) REVERT: F 191 LYS cc_start: 0.8853 (mmmm) cc_final: 0.8252 (mmmm) REVERT: F 192 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8592 (mm-30) REVERT: F 225 GLU cc_start: 0.6880 (pp20) cc_final: 0.6296 (pp20) REVERT: G 70 PHE cc_start: 0.8841 (m-80) cc_final: 0.8309 (m-80) REVERT: G 80 MET cc_start: 0.8814 (mmm) cc_final: 0.8543 (tpp) REVERT: G 116 LYS cc_start: 0.9315 (tttt) cc_final: 0.8935 (ttmm) REVERT: G 123 GLN cc_start: 0.9096 (tm-30) cc_final: 0.8724 (tm-30) REVERT: G 128 ASN cc_start: 0.8918 (m110) cc_final: 0.8638 (m110) REVERT: G 144 ASP cc_start: 0.7491 (t0) cc_final: 0.6759 (t0) REVERT: G 147 GLN cc_start: 0.8593 (mp10) cc_final: 0.7838 (mp10) REVERT: G 224 ASN cc_start: 0.8699 (t0) cc_final: 0.8379 (t0) REVERT: H 28 ASP cc_start: 0.8290 (t0) cc_final: 0.7884 (t0) REVERT: H 84 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.9045 (ttmt) REVERT: I 44 MET cc_start: 0.8690 (mmm) cc_final: 0.8419 (mmp) REVERT: I 69 ARG cc_start: 0.9026 (mtp180) cc_final: 0.8787 (mtp180) REVERT: I 74 GLU cc_start: 0.7940 (tp30) cc_final: 0.7629 (tp30) REVERT: I 77 GLU cc_start: 0.8016 (mp0) cc_final: 0.7551 (mp0) REVERT: I 150 GLU cc_start: 0.8368 (mm-30) cc_final: 0.7810 (mm-30) REVERT: I 191 LYS cc_start: 0.8975 (OUTLIER) cc_final: 0.8534 (tttp) REVERT: J 8 GLN cc_start: 0.8292 (tm-30) cc_final: 0.7857 (tm-30) REVERT: J 29 LYS cc_start: 0.8449 (tttp) cc_final: 0.8061 (tttp) REVERT: J 31 ASP cc_start: 0.8332 (p0) cc_final: 0.8030 (p0) REVERT: J 37 LYS cc_start: 0.8754 (tttm) cc_final: 0.8183 (tttm) REVERT: J 61 GLN cc_start: 0.9074 (tt0) cc_final: 0.8618 (tt0) REVERT: J 68 LYS cc_start: 0.9259 (tttt) cc_final: 0.8933 (tptt) REVERT: J 71 ASN cc_start: 0.8015 (m-40) cc_final: 0.7772 (m110) REVERT: J 86 ARG cc_start: 0.8711 (mmm-85) cc_final: 0.8198 (tpp-160) REVERT: J 87 ASN cc_start: 0.9172 (m-40) cc_final: 0.8743 (m110) REVERT: J 90 ASP cc_start: 0.8567 (m-30) cc_final: 0.8356 (m-30) REVERT: J 174 ASN cc_start: 0.9222 (t0) cc_final: 0.8806 (t0) REVERT: K 29 GLN cc_start: 0.8220 (tp-100) cc_final: 0.7929 (tp40) REVERT: K 67 GLU cc_start: 0.8908 (tt0) cc_final: 0.8671 (tt0) REVERT: K 72 GLU cc_start: 0.8411 (tp30) cc_final: 0.8171 (tp30) REVERT: K 107 ARG cc_start: 0.8209 (mmm160) cc_final: 0.8004 (mmm160) REVERT: K 139 MET cc_start: 0.8545 (ptm) cc_final: 0.8054 (ptm) REVERT: K 140 ASP cc_start: 0.8158 (m-30) cc_final: 0.7795 (m-30) REVERT: K 151 GLN cc_start: 0.8940 (mt0) cc_final: 0.8723 (pt0) REVERT: K 167 ASP cc_start: 0.9303 (t0) cc_final: 0.8938 (t0) REVERT: K 176 LEU cc_start: 0.9310 (tp) cc_final: 0.8984 (tp) REVERT: L 28 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.8383 (ttm110) REVERT: L 49 LYS cc_start: 0.9197 (mtpt) cc_final: 0.8583 (tttt) REVERT: L 106 VAL cc_start: 0.9530 (OUTLIER) cc_final: 0.9265 (p) REVERT: L 113 LEU cc_start: 0.9139 (mp) cc_final: 0.8644 (mp) REVERT: L 131 GLN cc_start: 0.8356 (pm20) cc_final: 0.7926 (pm20) REVERT: L 212 LYS cc_start: 0.7731 (mmmm) cc_final: 0.7400 (tptm) REVERT: M 50 MET cc_start: 0.8481 (ptt) cc_final: 0.8261 (ptt) REVERT: M 56 ASP cc_start: 0.8980 (t0) cc_final: 0.8673 (t70) REVERT: M 64 LYS cc_start: 0.9270 (ttmt) cc_final: 0.9008 (ttmm) REVERT: M 70 MET cc_start: 0.8482 (ttp) cc_final: 0.7975 (ttm) REVERT: M 75 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8444 (mm-30) REVERT: N 26 ILE cc_start: 0.9172 (OUTLIER) cc_final: 0.8935 (mp) REVERT: N 57 ASP cc_start: 0.8291 (m-30) cc_final: 0.7913 (m-30) REVERT: O 118 GLN cc_start: 0.9075 (tm-30) cc_final: 0.8838 (tm-30) REVERT: O 122 GLN cc_start: 0.8488 (mm-40) cc_final: 0.8151 (tp-100) REVERT: O 157 TRP cc_start: 0.9071 (m100) cc_final: 0.8821 (m100) REVERT: O 198 PHE cc_start: 0.8184 (t80) cc_final: 0.7720 (t80) REVERT: P 226 ARG cc_start: 0.7914 (ptm-80) cc_final: 0.7707 (ptm160) REVERT: P 235 GLN cc_start: 0.9131 (tm-30) cc_final: 0.8870 (tm-30) REVERT: Q 20 GLU cc_start: 0.8621 (mt-10) cc_final: 0.8335 (mt-10) REVERT: Q 23 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8842 (mm110) REVERT: Q 115 LYS cc_start: 0.9084 (mtmt) cc_final: 0.8781 (mtpt) REVERT: Q 116 GLN cc_start: 0.8975 (tm-30) cc_final: 0.8429 (tm-30) REVERT: Q 146 GLN cc_start: 0.9112 (tm-30) cc_final: 0.8642 (tm-30) REVERT: R 110 GLU cc_start: 0.7628 (tm-30) cc_final: 0.6994 (tm-30) REVERT: R 133 MET cc_start: 0.8335 (mmp) cc_final: 0.8103 (mmp) REVERT: R 156 MET cc_start: 0.7631 (tpt) cc_final: 0.7162 (tpt) REVERT: R 164 GLN cc_start: 0.9108 (tt0) cc_final: 0.8814 (tt0) REVERT: R 178 GLN cc_start: 0.8821 (tp40) cc_final: 0.8377 (tp-100) REVERT: R 182 GLN cc_start: 0.8848 (tt0) cc_final: 0.8599 (tm-30) REVERT: R 224 GLN cc_start: 0.8694 (mp10) cc_final: 0.8471 (mp10) REVERT: S 24 TYR cc_start: 0.8497 (m-10) cc_final: 0.8266 (m-80) REVERT: S 62 LYS cc_start: 0.8788 (mmmt) cc_final: 0.8541 (mmmt) REVERT: S 67 ASP cc_start: 0.8564 (t70) cc_final: 0.8135 (t0) REVERT: S 94 ASP cc_start: 0.8578 (m-30) cc_final: 0.8116 (m-30) REVERT: S 106 SER cc_start: 0.9210 (p) cc_final: 0.8933 (t) REVERT: S 137 TYR cc_start: 0.8717 (t80) cc_final: 0.8277 (t80) REVERT: S 176 MET cc_start: 0.8279 (tmm) cc_final: 0.8041 (tmm) REVERT: T 9 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9190 (mm) REVERT: T 28 LYS cc_start: 0.9370 (ttmm) cc_final: 0.9091 (ptmm) REVERT: T 52 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8312 (mm) REVERT: T 57 LEU cc_start: 0.9409 (mt) cc_final: 0.9120 (mt) REVERT: T 94 GLU cc_start: 0.8209 (tp30) cc_final: 0.7926 (tp30) REVERT: T 136 MET cc_start: 0.8369 (mtm) cc_final: 0.8091 (mtm) REVERT: T 147 GLN cc_start: 0.8476 (mm110) cc_final: 0.7924 (mm110) REVERT: T 150 MET cc_start: 0.8823 (tmm) cc_final: 0.8409 (tmm) REVERT: T 167 LYS cc_start: 0.8850 (ptpp) cc_final: 0.8414 (ptpp) REVERT: T 173 LYS cc_start: 0.8841 (mtmm) cc_final: 0.8392 (mtmm) REVERT: T 212 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7772 (mt-10) REVERT: T 215 TRP cc_start: 0.8323 (OUTLIER) cc_final: 0.7817 (p90) REVERT: U 11 ARG cc_start: 0.8196 (mtt-85) cc_final: 0.7655 (mmt-90) REVERT: U 23 TYR cc_start: 0.8153 (m-80) cc_final: 0.7869 (m-10) REVERT: U 71 LYS cc_start: 0.9008 (ttpt) cc_final: 0.8606 (tttp) REVERT: U 97 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8603 (mm-30) REVERT: U 120 ASP cc_start: 0.8792 (m-30) cc_final: 0.8467 (m-30) REVERT: V 19 ARG cc_start: 0.8756 (ttp-170) cc_final: 0.7529 (ttp-170) REVERT: V 54 MET cc_start: 0.8647 (mmm) cc_final: 0.8214 (mmm) REVERT: V 63 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9187 (mm) REVERT: V 89 ARG cc_start: 0.8770 (OUTLIER) cc_final: 0.8570 (ttp-110) REVERT: V 146 MET cc_start: 0.7964 (OUTLIER) cc_final: 0.7726 (ttm) REVERT: W 30 GLN cc_start: 0.8986 (tp40) cc_final: 0.8760 (tp40) REVERT: W 40 LYS cc_start: 0.9167 (mttm) cc_final: 0.8800 (mttm) REVERT: W 128 CYS cc_start: 0.9092 (t) cc_final: 0.8427 (p) REVERT: W 143 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8530 (mm-30) REVERT: W 150 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7845 (mm-30) REVERT: W 171 LEU cc_start: 0.9159 (mt) cc_final: 0.8806 (mm) REVERT: W 202 ARG cc_start: 0.8675 (ptp90) cc_final: 0.8291 (ptp-110) REVERT: X 3 TYR cc_start: 0.9015 (t80) cc_final: 0.8783 (t80) REVERT: X 27 GLN cc_start: 0.8157 (pp30) cc_final: 0.7726 (pp30) REVERT: X 41 LYS cc_start: 0.9035 (mttt) cc_final: 0.8341 (tttm) REVERT: X 61 GLN cc_start: 0.9403 (tt0) cc_final: 0.9160 (tt0) REVERT: X 68 LYS cc_start: 0.9452 (tmmt) cc_final: 0.8601 (tppt) REVERT: X 74 GLU cc_start: 0.8123 (mp0) cc_final: 0.7808 (mp0) REVERT: X 86 ARG cc_start: 0.8605 (mmm-85) cc_final: 0.7631 (mmm160) REVERT: X 90 ASP cc_start: 0.8405 (m-30) cc_final: 0.7442 (m-30) REVERT: X 140 LEU cc_start: 0.9201 (mt) cc_final: 0.8609 (mm) REVERT: X 144 ASP cc_start: 0.8444 (m-30) cc_final: 0.8062 (m-30) REVERT: X 178 PHE cc_start: 0.9149 (m-80) cc_final: 0.8705 (m-80) REVERT: Y 29 GLN cc_start: 0.8591 (mm-40) cc_final: 0.8330 (mm-40) REVERT: Y 67 GLU cc_start: 0.8747 (tm-30) cc_final: 0.8360 (tm-30) REVERT: Y 93 MET cc_start: 0.8394 (OUTLIER) cc_final: 0.7773 (mtm) REVERT: Y 115 ASP cc_start: 0.8474 (p0) cc_final: 0.8170 (p0) REVERT: Y 117 GLU cc_start: 0.8705 (mp0) cc_final: 0.8301 (mp0) REVERT: Y 167 ASP cc_start: 0.9060 (t0) cc_final: 0.8684 (t0) REVERT: Y 176 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8927 (tp) REVERT: Z 48 ASP cc_start: 0.8725 (m-30) cc_final: 0.8063 (t0) REVERT: Z 54 CYS cc_start: 0.8366 (OUTLIER) cc_final: 0.7780 (p) REVERT: Z 146 GLN cc_start: 0.9036 (tp40) cc_final: 0.8367 (tp40) REVERT: Z 157 ASN cc_start: 0.8620 (m110) cc_final: 0.7995 (m110) REVERT: a 127 MET cc_start: 0.9048 (ptp) cc_final: 0.8711 (ptp) REVERT: a 147 GLN cc_start: 0.9505 (tp-100) cc_final: 0.9216 (tp-100) REVERT: a 180 ASP cc_start: 0.8679 (t70) cc_final: 0.8287 (t70) REVERT: b 55 VAL cc_start: 0.9340 (t) cc_final: 0.9087 (p) REVERT: b 123 GLN cc_start: 0.8727 (mt0) cc_final: 0.8210 (mt0) REVERT: b 151 GLU cc_start: 0.8574 (tt0) cc_final: 0.8251 (tt0) REVERT: b 154 GLN cc_start: 0.8085 (tm-30) cc_final: 0.7649 (tm-30) REVERT: b 158 ASN cc_start: 0.8936 (m-40) cc_final: 0.7883 (m-40) REVERT: b 196 LYS cc_start: 0.8882 (mtmm) cc_final: 0.8626 (mttp) REVERT: c 31 GLU cc_start: 0.8286 (pm20) cc_final: 0.7995 (pm20) REVERT: c 40 TYR cc_start: 0.8358 (p90) cc_final: 0.7929 (p90) REVERT: c 171 ASN cc_start: 0.8759 (m110) cc_final: 0.8473 (p0) REVERT: c 265 ASP cc_start: 0.7733 (t70) cc_final: 0.7211 (t0) REVERT: c 461 ILE cc_start: 0.9031 (OUTLIER) cc_final: 0.8744 (mt) REVERT: c 506 PHE cc_start: 0.8922 (t80) cc_final: 0.8620 (t80) REVERT: c 632 ARG cc_start: 0.8852 (ttp-110) cc_final: 0.8131 (ttp80) REVERT: c 662 ASP cc_start: 0.8404 (OUTLIER) cc_final: 0.8139 (t0) REVERT: c 730 LEU cc_start: 0.8427 (mp) cc_final: 0.8219 (tp) REVERT: c 910 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7968 (mp0) REVERT: c 930 HIS cc_start: 0.7746 (p-80) cc_final: 0.7258 (p90) REVERT: c 970 ASP cc_start: 0.8687 (m-30) cc_final: 0.8420 (m-30) REVERT: c 1004 ILE cc_start: 0.9517 (mm) cc_final: 0.9295 (mm) REVERT: c 1079 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8798 (mm) REVERT: c 1093 ASP cc_start: 0.7159 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: c 1215 LEU cc_start: 0.9210 (mm) cc_final: 0.8918 (mm) REVERT: c 1255 THR cc_start: 0.8054 (OUTLIER) cc_final: 0.7753 (t) REVERT: c 1276 TYR cc_start: 0.9054 (t80) cc_final: 0.8770 (t80) REVERT: c 1311 ASP cc_start: 0.8921 (t0) cc_final: 0.8711 (t0) REVERT: c 1313 PHE cc_start: 0.9145 (m-80) cc_final: 0.8900 (m-80) REVERT: c 1376 GLN cc_start: 0.8880 (mm-40) cc_final: 0.8408 (mm110) REVERT: c 1427 CYS cc_start: 0.8723 (t) cc_final: 0.8295 (t) REVERT: c 1514 MET cc_start: 0.8692 (tpp) cc_final: 0.8375 (mmm) REVERT: c 1672 ASN cc_start: 0.8711 (OUTLIER) cc_final: 0.8454 (p0) REVERT: c 1720 MET cc_start: 0.5331 (ptt) cc_final: 0.5101 (ptt) REVERT: c 1820 HIS cc_start: 0.8267 (m170) cc_final: 0.7694 (m90) outliers start: 262 outliers final: 186 residues processed: 2139 average time/residue: 0.5668 time to fit residues: 2042.7165 Evaluate side-chains 2172 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1965 time to evaluate : 5.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 147 THR Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 65 HIS Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 90 GLN Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 84 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 3 MET Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 191 LYS Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 121 ILE Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 28 ARG Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 208 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 127 MET Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 168 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 26 ILE Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 170 SER Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain P residue 233 VAL Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 107 ILE Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain S residue 198 THR Chi-restraints excluded: chain T residue 9 LEU Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 215 TRP Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain V residue 10 ASP Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 60 SER Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 146 MET Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 156 ASN Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 160 ASN Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 106 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 133 LEU Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 426 LEU Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 595 THR Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 734 THR Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 811 LEU Chi-restraints excluded: chain c residue 821 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 892 LEU Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 944 VAL Chi-restraints excluded: chain c residue 1028 LEU Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1125 ILE Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1295 LEU Chi-restraints excluded: chain c residue 1302 MET Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1446 LEU Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1660 THR Chi-restraints excluded: chain c residue 1672 ASN Chi-restraints excluded: chain c residue 1777 VAL Chi-restraints excluded: chain c residue 1829 LEU Chi-restraints excluded: chain c residue 1836 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 735 optimal weight: 9.9990 chunk 85 optimal weight: 8.9990 chunk 434 optimal weight: 0.3980 chunk 556 optimal weight: 2.9990 chunk 431 optimal weight: 5.9990 chunk 641 optimal weight: 0.9980 chunk 425 optimal weight: 0.9990 chunk 759 optimal weight: 0.9990 chunk 475 optimal weight: 4.9990 chunk 463 optimal weight: 4.9990 chunk 350 optimal weight: 4.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 109 GLN C 85 ASN D 170 GLN D 209 GLN H 57 GLN J 55 GLN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 ASN M 147 GLN M 188 GLN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 65 HIS T 22 GLN U 75 ASN ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 616 HIS c 935 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.3301 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 60266 Z= 0.212 Angle : 0.608 15.764 82069 Z= 0.308 Chirality : 0.043 0.312 9682 Planarity : 0.004 0.078 10439 Dihedral : 4.759 79.300 8749 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 4.71 % Allowed : 22.27 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.19 (0.09), residues: 7929 helix: 1.90 (0.09), residues: 3497 sheet: 0.47 (0.13), residues: 1477 loop : -0.33 (0.11), residues: 2955 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP c 69 HIS 0.030 0.001 HIS S 65 PHE 0.025 0.001 PHE T 47 TYR 0.027 0.001 TYR G 159 ARG 0.011 0.000 ARG P 3 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2360 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2101 time to evaluate : 5.298 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: A 53 SER cc_start: 0.9313 (t) cc_final: 0.9103 (t) REVERT: A 71 ILE cc_start: 0.9314 (mt) cc_final: 0.9082 (mt) REVERT: A 138 TRP cc_start: 0.8689 (t-100) cc_final: 0.8279 (t-100) REVERT: A 176 ARG cc_start: 0.8964 (mmm-85) cc_final: 0.8649 (mmm-85) REVERT: B 60 PHE cc_start: 0.7934 (t80) cc_final: 0.7700 (t80) REVERT: B 72 MET cc_start: 0.8453 (mmm) cc_final: 0.8131 (mmt) REVERT: B 146 GLN cc_start: 0.8597 (mt0) cc_final: 0.7959 (mp10) REVERT: B 159 TRP cc_start: 0.9179 (m100) cc_final: 0.8767 (m100) REVERT: B 179 TYR cc_start: 0.9052 (t80) cc_final: 0.8736 (t80) REVERT: B 195 LYS cc_start: 0.9208 (tttp) cc_final: 0.8826 (ttmm) REVERT: B 199 LYS cc_start: 0.8982 (mtpp) cc_final: 0.8752 (mtpp) REVERT: B 226 ARG cc_start: 0.8387 (ptm-80) cc_final: 0.8153 (ptm-80) REVERT: C 21 TYR cc_start: 0.7702 (OUTLIER) cc_final: 0.7144 (t80) REVERT: C 23 GLN cc_start: 0.9235 (mt0) cc_final: 0.8936 (mm-40) REVERT: C 90 GLU cc_start: 0.8588 (tp30) cc_final: 0.8234 (tp30) REVERT: C 143 ARG cc_start: 0.8582 (mmt180) cc_final: 0.8324 (mmt180) REVERT: C 159 ASN cc_start: 0.8432 (t0) cc_final: 0.7893 (t0) REVERT: C 215 GLN cc_start: 0.8519 (pp30) cc_final: 0.8121 (pp30) REVERT: D 3 LEU cc_start: 0.8826 (tp) cc_final: 0.8071 (tp) REVERT: D 5 ARG cc_start: 0.7801 (mtm-85) cc_final: 0.7308 (mtm-85) REVERT: D 41 GLN cc_start: 0.8787 (tm-30) cc_final: 0.8111 (tm-30) REVERT: D 91 LYS cc_start: 0.9183 (tppt) cc_final: 0.8778 (tppt) REVERT: D 95 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8405 (mm-30) REVERT: D 163 GLU cc_start: 0.8937 (mp0) cc_final: 0.8614 (mp0) REVERT: D 192 GLN cc_start: 0.9128 (tp40) cc_final: 0.8807 (tp-100) REVERT: E 50 LYS cc_start: 0.8739 (pttt) cc_final: 0.8365 (mtmm) REVERT: E 64 LEU cc_start: 0.8712 (mt) cc_final: 0.8302 (mt) REVERT: E 117 GLN cc_start: 0.9417 (tm-30) cc_final: 0.9131 (tm-30) REVERT: E 140 MET cc_start: 0.7989 (mmm) cc_final: 0.7786 (mmm) REVERT: E 179 PHE cc_start: 0.7976 (m-80) cc_final: 0.7760 (m-80) REVERT: E 233 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9223 (mt) REVERT: F 94 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7980 (mm-30) REVERT: F 191 LYS cc_start: 0.8835 (mmmm) cc_final: 0.8234 (mmmm) REVERT: F 192 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8677 (mm-30) REVERT: F 225 GLU cc_start: 0.6784 (pp20) cc_final: 0.6142 (pp20) REVERT: G 70 PHE cc_start: 0.8783 (m-80) cc_final: 0.8207 (m-80) REVERT: G 80 MET cc_start: 0.8775 (mmm) cc_final: 0.8342 (mmm) REVERT: G 116 LYS cc_start: 0.9240 (tttt) cc_final: 0.8920 (ttmm) REVERT: G 123 GLN cc_start: 0.9027 (tm-30) cc_final: 0.8702 (tm-30) REVERT: G 128 ASN cc_start: 0.8947 (m110) cc_final: 0.8624 (m110) REVERT: G 160 TYR cc_start: 0.9034 (p90) cc_final: 0.8745 (p90) REVERT: G 224 ASN cc_start: 0.8705 (t0) cc_final: 0.8391 (t0) REVERT: H 28 ASP cc_start: 0.8289 (t0) cc_final: 0.7850 (t0) REVERT: H 84 LYS cc_start: 0.9340 (OUTLIER) cc_final: 0.9131 (ttmt) REVERT: H 121 LYS cc_start: 0.8262 (tttp) cc_final: 0.8000 (tttp) REVERT: H 147 GLU cc_start: 0.7971 (pm20) cc_final: 0.6978 (pm20) REVERT: H 150 GLU cc_start: 0.7462 (pt0) cc_final: 0.6859 (pt0) REVERT: I 69 ARG cc_start: 0.9024 (mtp180) cc_final: 0.8799 (mtp180) REVERT: I 74 GLU cc_start: 0.7907 (tp30) cc_final: 0.7621 (tp30) REVERT: I 77 GLU cc_start: 0.7942 (mp0) cc_final: 0.7459 (mp0) REVERT: I 191 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8518 (tttp) REVERT: J 8 GLN cc_start: 0.8280 (tm-30) cc_final: 0.7843 (tm-30) REVERT: J 29 LYS cc_start: 0.8332 (tttp) cc_final: 0.7962 (tttp) REVERT: J 31 ASP cc_start: 0.8366 (p0) cc_final: 0.8059 (p0) REVERT: J 37 LYS cc_start: 0.8617 (tttm) cc_final: 0.8131 (tttt) REVERT: J 43 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8988 (mm) REVERT: J 61 GLN cc_start: 0.9006 (tt0) cc_final: 0.8520 (tt0) REVERT: J 68 LYS cc_start: 0.9255 (tttt) cc_final: 0.8922 (tptt) REVERT: J 86 ARG cc_start: 0.8681 (mmm-85) cc_final: 0.8221 (tpp-160) REVERT: J 98 TYR cc_start: 0.8971 (m-80) cc_final: 0.8750 (m-80) REVERT: J 103 LEU cc_start: 0.9381 (mt) cc_final: 0.9064 (mt) REVERT: J 107 TYR cc_start: 0.8603 (t80) cc_final: 0.8175 (t80) REVERT: J 116 TYR cc_start: 0.8997 (m-80) cc_final: 0.8619 (m-80) REVERT: J 174 ASN cc_start: 0.9214 (t0) cc_final: 0.8822 (t0) REVERT: K 29 GLN cc_start: 0.8230 (tp-100) cc_final: 0.7912 (tp-100) REVERT: K 67 GLU cc_start: 0.8816 (tt0) cc_final: 0.8601 (tt0) REVERT: K 72 GLU cc_start: 0.8329 (tp30) cc_final: 0.8126 (tp30) REVERT: K 139 MET cc_start: 0.8485 (ptm) cc_final: 0.8043 (ptm) REVERT: K 140 ASP cc_start: 0.8155 (m-30) cc_final: 0.7804 (m-30) REVERT: K 147 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8515 (mp) REVERT: K 167 ASP cc_start: 0.9264 (t0) cc_final: 0.8899 (t0) REVERT: K 176 LEU cc_start: 0.9401 (tp) cc_final: 0.9098 (tp) REVERT: L 28 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8517 (ttm110) REVERT: L 49 LYS cc_start: 0.9207 (mtpt) cc_final: 0.8556 (ttpt) REVERT: L 54 CYS cc_start: 0.8742 (OUTLIER) cc_final: 0.7928 (p) REVERT: L 75 TYR cc_start: 0.8912 (t80) cc_final: 0.8648 (t80) REVERT: L 106 VAL cc_start: 0.9499 (OUTLIER) cc_final: 0.9186 (p) REVERT: L 113 LEU cc_start: 0.9102 (mp) cc_final: 0.8768 (mp) REVERT: L 131 GLN cc_start: 0.8243 (pm20) cc_final: 0.7950 (pm20) REVERT: L 212 LYS cc_start: 0.7808 (mmmm) cc_final: 0.7444 (tptm) REVERT: M 56 ASP cc_start: 0.8903 (t0) cc_final: 0.8664 (t0) REVERT: M 64 LYS cc_start: 0.9265 (ttmt) cc_final: 0.9003 (ttmm) REVERT: M 70 MET cc_start: 0.8410 (ttp) cc_final: 0.7898 (ttm) REVERT: M 74 GLU cc_start: 0.8130 (tm-30) cc_final: 0.7731 (tm-30) REVERT: M 133 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7574 (mt-10) REVERT: M 147 GLN cc_start: 0.8803 (tp40) cc_final: 0.8351 (tp-100) REVERT: N 26 ILE cc_start: 0.9123 (OUTLIER) cc_final: 0.8907 (mp) REVERT: N 57 ASP cc_start: 0.8379 (m-30) cc_final: 0.7970 (m-30) REVERT: O 83 ARG cc_start: 0.9133 (ttp-110) cc_final: 0.8700 (ttp80) REVERT: O 122 GLN cc_start: 0.8424 (mm-40) cc_final: 0.8115 (tp-100) REVERT: O 198 PHE cc_start: 0.8151 (t80) cc_final: 0.7701 (t80) REVERT: P 8 ARG cc_start: 0.8004 (mpp80) cc_final: 0.7748 (mpp80) REVERT: P 184 MET cc_start: 0.8581 (tpp) cc_final: 0.8258 (mmm) REVERT: P 235 GLN cc_start: 0.9122 (tm-30) cc_final: 0.8912 (tm-30) REVERT: Q 20 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8235 (mt-10) REVERT: Q 23 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8864 (mm110) REVERT: Q 115 LYS cc_start: 0.9082 (mtmt) cc_final: 0.8765 (mtpt) REVERT: Q 116 GLN cc_start: 0.9010 (tm-30) cc_final: 0.8468 (tm-30) REVERT: Q 146 GLN cc_start: 0.9111 (tm-30) cc_final: 0.8654 (tm-30) REVERT: R 91 LYS cc_start: 0.9285 (tptm) cc_final: 0.9043 (tptp) REVERT: R 110 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7047 (tm-30) REVERT: R 156 MET cc_start: 0.7653 (tpt) cc_final: 0.7183 (tpt) REVERT: R 178 GLN cc_start: 0.8811 (tp40) cc_final: 0.8353 (tp-100) REVERT: R 182 GLN cc_start: 0.8809 (tt0) cc_final: 0.8570 (tm-30) REVERT: R 224 GLN cc_start: 0.8822 (mp10) cc_final: 0.8597 (mp10) REVERT: S 13 TRP cc_start: 0.9138 (m100) cc_final: 0.8870 (m100) REVERT: S 24 TYR cc_start: 0.8539 (m-10) cc_final: 0.8294 (m-80) REVERT: S 62 LYS cc_start: 0.8709 (mmmt) cc_final: 0.8456 (mmmt) REVERT: S 67 ASP cc_start: 0.8357 (t70) cc_final: 0.8095 (t0) REVERT: S 94 ASP cc_start: 0.8554 (m-30) cc_final: 0.8085 (m-30) REVERT: S 106 SER cc_start: 0.9191 (p) cc_final: 0.8956 (t) REVERT: S 137 TYR cc_start: 0.8676 (t80) cc_final: 0.8294 (t80) REVERT: S 176 MET cc_start: 0.8236 (tmm) cc_final: 0.7996 (tmm) REVERT: T 9 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9184 (mm) REVERT: T 28 LYS cc_start: 0.9384 (ttmm) cc_final: 0.9126 (ptmm) REVERT: T 52 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8256 (mm) REVERT: T 57 LEU cc_start: 0.9396 (mt) cc_final: 0.9131 (mt) REVERT: T 94 GLU cc_start: 0.8217 (tp30) cc_final: 0.7921 (tp30) REVERT: T 136 MET cc_start: 0.8339 (mtm) cc_final: 0.8053 (mtm) REVERT: T 147 GLN cc_start: 0.8501 (mm110) cc_final: 0.7932 (mm110) REVERT: T 150 MET cc_start: 0.8818 (tmm) cc_final: 0.8425 (tmm) REVERT: T 167 LYS cc_start: 0.8860 (ptpp) cc_final: 0.8433 (ptpp) REVERT: T 173 LYS cc_start: 0.8840 (mtmm) cc_final: 0.8400 (mtmm) REVERT: T 212 GLU cc_start: 0.8208 (mt-10) cc_final: 0.7805 (mt-10) REVERT: T 215 TRP cc_start: 0.8237 (OUTLIER) cc_final: 0.7863 (p90) REVERT: U 11 ARG cc_start: 0.8159 (mtt-85) cc_final: 0.7578 (mmt-90) REVERT: U 23 TYR cc_start: 0.8093 (m-80) cc_final: 0.7745 (m-10) REVERT: U 71 LYS cc_start: 0.9032 (ttpt) cc_final: 0.8669 (tttp) REVERT: U 97 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8423 (mm-30) REVERT: U 117 ARG cc_start: 0.8475 (mmm-85) cc_final: 0.8174 (mmm160) REVERT: U 120 ASP cc_start: 0.8730 (m-30) cc_final: 0.8397 (m-30) REVERT: U 123 GLN cc_start: 0.8797 (tm-30) cc_final: 0.8444 (tm-30) REVERT: U 159 TYR cc_start: 0.8221 (t80) cc_final: 0.7625 (t80) REVERT: V 19 ARG cc_start: 0.8693 (ttp-170) cc_final: 0.7446 (ttp-170) REVERT: V 54 MET cc_start: 0.8654 (mmm) cc_final: 0.8218 (mmm) REVERT: V 57 GLN cc_start: 0.8242 (mt0) cc_final: 0.7964 (mt0) REVERT: V 63 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9272 (mm) REVERT: V 80 ASN cc_start: 0.9119 (t0) cc_final: 0.8828 (t0) REVERT: V 89 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8515 (ttp-110) REVERT: V 146 MET cc_start: 0.7934 (OUTLIER) cc_final: 0.7669 (ttm) REVERT: W 30 GLN cc_start: 0.8927 (tp40) cc_final: 0.8662 (tp40) REVERT: W 33 MET cc_start: 0.7482 (tmm) cc_final: 0.7272 (ttp) REVERT: W 40 LYS cc_start: 0.9145 (mttm) cc_final: 0.8785 (mttm) REVERT: W 128 CYS cc_start: 0.9038 (t) cc_final: 0.8400 (p) REVERT: W 143 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8576 (mm-30) REVERT: W 150 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7822 (mm-30) REVERT: W 171 LEU cc_start: 0.9172 (mt) cc_final: 0.8927 (mm) REVERT: W 202 ARG cc_start: 0.8629 (ptp90) cc_final: 0.8301 (ptp-110) REVERT: X 27 GLN cc_start: 0.8147 (pp30) cc_final: 0.7696 (pp30) REVERT: X 29 LYS cc_start: 0.8679 (tttm) cc_final: 0.8112 (ttmm) REVERT: X 41 LYS cc_start: 0.9049 (mttt) cc_final: 0.8694 (mttm) REVERT: X 68 LYS cc_start: 0.9448 (tmmt) cc_final: 0.8997 (tppt) REVERT: X 86 ARG cc_start: 0.8594 (mmm-85) cc_final: 0.7473 (mmm160) REVERT: X 90 ASP cc_start: 0.8406 (m-30) cc_final: 0.7605 (m-30) REVERT: X 140 LEU cc_start: 0.9080 (mt) cc_final: 0.8385 (mm) REVERT: X 144 ASP cc_start: 0.8411 (m-30) cc_final: 0.7980 (m-30) REVERT: Y 29 GLN cc_start: 0.8518 (mm-40) cc_final: 0.8285 (mm-40) REVERT: Y 36 GLU cc_start: 0.9009 (mt-10) cc_final: 0.8664 (mt-10) REVERT: Y 67 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8361 (tm-30) REVERT: Y 81 LYS cc_start: 0.9102 (ttmm) cc_final: 0.8445 (ttpp) REVERT: Y 93 MET cc_start: 0.8379 (OUTLIER) cc_final: 0.7780 (mtm) REVERT: Y 115 ASP cc_start: 0.8390 (p0) cc_final: 0.8152 (p0) REVERT: Y 117 GLU cc_start: 0.8712 (mp0) cc_final: 0.8349 (mp0) REVERT: Y 167 ASP cc_start: 0.9054 (t0) cc_final: 0.8714 (t0) REVERT: Y 176 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8873 (tp) REVERT: Y 184 TRP cc_start: 0.8065 (p-90) cc_final: 0.7477 (p-90) REVERT: Z 48 ASP cc_start: 0.8698 (m-30) cc_final: 0.8070 (t0) REVERT: Z 54 CYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7765 (p) REVERT: Z 146 GLN cc_start: 0.8987 (tp40) cc_final: 0.8292 (tp40) REVERT: Z 150 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.8048 (m-30) REVERT: Z 157 ASN cc_start: 0.8574 (m110) cc_final: 0.8040 (m110) REVERT: a 35 ARG cc_start: 0.8837 (ttt180) cc_final: 0.8574 (tpp80) REVERT: a 147 GLN cc_start: 0.9538 (tp-100) cc_final: 0.9282 (tp-100) REVERT: b 55 VAL cc_start: 0.9325 (t) cc_final: 0.9116 (p) REVERT: b 123 GLN cc_start: 0.8676 (mt0) cc_final: 0.8288 (mt0) REVERT: b 151 GLU cc_start: 0.8562 (tt0) cc_final: 0.8242 (tt0) REVERT: b 154 GLN cc_start: 0.8033 (tm-30) cc_final: 0.7580 (tm-30) REVERT: b 158 ASN cc_start: 0.8879 (m-40) cc_final: 0.7846 (m-40) REVERT: b 196 LYS cc_start: 0.8808 (mtmm) cc_final: 0.8548 (mttp) REVERT: c 31 GLU cc_start: 0.8265 (pm20) cc_final: 0.7925 (pm20) REVERT: c 40 TYR cc_start: 0.8312 (p90) cc_final: 0.7918 (p90) REVERT: c 171 ASN cc_start: 0.8767 (m110) cc_final: 0.8469 (p0) REVERT: c 265 ASP cc_start: 0.7563 (t70) cc_final: 0.7045 (t0) REVERT: c 357 LEU cc_start: 0.9139 (mp) cc_final: 0.8911 (mp) REVERT: c 461 ILE cc_start: 0.8995 (OUTLIER) cc_final: 0.8703 (mt) REVERT: c 506 PHE cc_start: 0.8908 (t80) cc_final: 0.8636 (t80) REVERT: c 591 SER cc_start: 0.8759 (m) cc_final: 0.8186 (p) REVERT: c 662 ASP cc_start: 0.8373 (OUTLIER) cc_final: 0.8089 (t0) REVERT: c 910 GLU cc_start: 0.8240 (mm-30) cc_final: 0.8024 (mm-30) REVERT: c 930 HIS cc_start: 0.7824 (p-80) cc_final: 0.7316 (p90) REVERT: c 967 MET cc_start: 0.8831 (mmt) cc_final: 0.8229 (mmp) REVERT: c 970 ASP cc_start: 0.8652 (m-30) cc_final: 0.8212 (m-30) REVERT: c 1004 ILE cc_start: 0.9496 (mm) cc_final: 0.9274 (mm) REVERT: c 1079 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8778 (mm) REVERT: c 1093 ASP cc_start: 0.7055 (OUTLIER) cc_final: 0.6724 (m-30) REVERT: c 1215 LEU cc_start: 0.9200 (mm) cc_final: 0.8936 (mm) REVERT: c 1255 THR cc_start: 0.8049 (OUTLIER) cc_final: 0.7744 (t) REVERT: c 1311 ASP cc_start: 0.8932 (t0) cc_final: 0.8715 (t0) REVERT: c 1313 PHE cc_start: 0.9148 (m-80) cc_final: 0.8923 (m-80) REVERT: c 1376 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8377 (mm110) REVERT: c 1514 MET cc_start: 0.8640 (tpp) cc_final: 0.8360 (mmm) REVERT: c 1582 MET cc_start: 0.8733 (tmm) cc_final: 0.8437 (tmm) REVERT: c 1589 PHE cc_start: 0.8884 (m-80) cc_final: 0.8323 (m-80) REVERT: c 1696 ASP cc_start: 0.8126 (t0) cc_final: 0.7801 (t0) REVERT: c 1720 MET cc_start: 0.5246 (ptt) cc_final: 0.5037 (ptt) REVERT: c 1820 HIS cc_start: 0.8246 (m170) cc_final: 0.7671 (m90) outliers start: 259 outliers final: 184 residues processed: 2207 average time/residue: 0.5923 time to fit residues: 2213.9931 Evaluate side-chains 2237 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 2028 time to evaluate : 5.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 177 THR Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 10 ARG Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 65 HIS Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 60 LEU Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 84 LYS Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 143 GLU Chi-restraints excluded: chain I residue 191 LYS Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 121 ILE Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 28 ARG Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 208 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 108 ASN Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 168 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 26 ILE Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 162 MET Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 75 SER Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 64 LEU Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain T residue 9 LEU Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 73 VAL Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 215 TRP Chi-restraints excluded: chain U residue 6 SER Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain V residue 10 ASP Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 146 MET Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain X residue 62 LYS Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 139 THR Chi-restraints excluded: chain X residue 143 LEU Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 146 ASP Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Y residue 198 LYS Chi-restraints excluded: chain Z residue 12 ILE Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 148 LEU Chi-restraints excluded: chain Z residue 150 ASP Chi-restraints excluded: chain Z residue 160 ASN Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain Z residue 189 THR Chi-restraints excluded: chain Z residue 201 GLU Chi-restraints excluded: chain a residue 3 ASN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 106 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 43 CYS Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 116 MET Chi-restraints excluded: chain c residue 192 MET Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 720 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 821 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 890 LEU Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 944 VAL Chi-restraints excluded: chain c residue 963 ILE Chi-restraints excluded: chain c residue 982 VAL Chi-restraints excluded: chain c residue 998 ASN Chi-restraints excluded: chain c residue 1028 LEU Chi-restraints excluded: chain c residue 1038 VAL Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1044 HIS Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1302 MET Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1446 LEU Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1777 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 469 optimal weight: 0.9990 chunk 303 optimal weight: 4.9990 chunk 453 optimal weight: 5.9990 chunk 228 optimal weight: 6.9990 chunk 149 optimal weight: 0.8980 chunk 147 optimal weight: 2.9990 chunk 482 optimal weight: 3.9990 chunk 517 optimal weight: 6.9990 chunk 375 optimal weight: 5.9990 chunk 70 optimal weight: 10.0000 chunk 596 optimal weight: 2.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN D 170 GLN H 57 GLN J 55 GLN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 ASN ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 8 ASN S 65 HIS ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 71 ASN c 51 GLN c 246 GLN c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.3405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 60266 Z= 0.291 Angle : 0.641 14.576 82069 Z= 0.325 Chirality : 0.043 0.310 9682 Planarity : 0.004 0.058 10439 Dihedral : 4.764 78.691 8749 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 11.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.42 % Favored : 96.57 % Rotamer: Outliers : 4.67 % Allowed : 23.49 % Favored : 71.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.09), residues: 7929 helix: 1.84 (0.09), residues: 3501 sheet: 0.42 (0.13), residues: 1499 loop : -0.36 (0.11), residues: 2929 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP c 69 HIS 0.006 0.001 HIS K 196 PHE 0.023 0.002 PHE T 47 TYR 0.027 0.001 TYR R 185 ARG 0.012 0.000 ARG P 3 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2272 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 2015 time to evaluate : 5.311 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: A 53 SER cc_start: 0.9322 (t) cc_final: 0.9071 (t) REVERT: A 111 GLN cc_start: 0.9083 (tt0) cc_final: 0.8872 (tp40) REVERT: A 138 TRP cc_start: 0.8730 (t-100) cc_final: 0.8298 (t-100) REVERT: B 72 MET cc_start: 0.8486 (mmm) cc_final: 0.7949 (mmt) REVERT: B 146 GLN cc_start: 0.8646 (mt0) cc_final: 0.8044 (mt0) REVERT: B 179 TYR cc_start: 0.9069 (t80) cc_final: 0.8749 (t80) REVERT: B 195 LYS cc_start: 0.9235 (tttp) cc_final: 0.8819 (ttmm) REVERT: B 219 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7465 (mt-10) REVERT: B 226 ARG cc_start: 0.8412 (ptm-80) cc_final: 0.8183 (ptm-80) REVERT: C 21 TYR cc_start: 0.7700 (OUTLIER) cc_final: 0.7136 (t80) REVERT: C 23 GLN cc_start: 0.9224 (mt0) cc_final: 0.8905 (mm-40) REVERT: C 46 GLU cc_start: 0.9000 (pp20) cc_final: 0.8739 (pp20) REVERT: C 90 GLU cc_start: 0.8685 (tp30) cc_final: 0.8335 (tp30) REVERT: C 143 ARG cc_start: 0.8593 (mmt180) cc_final: 0.8320 (mmt180) REVERT: C 159 ASN cc_start: 0.8438 (t0) cc_final: 0.7887 (t0) REVERT: C 189 LYS cc_start: 0.9237 (mtmm) cc_final: 0.8835 (mttp) REVERT: C 215 GLN cc_start: 0.8496 (pp30) cc_final: 0.8156 (pp30) REVERT: D 3 LEU cc_start: 0.8803 (tp) cc_final: 0.8031 (tp) REVERT: D 5 ARG cc_start: 0.7804 (mtm-85) cc_final: 0.7308 (mtm-85) REVERT: D 41 GLN cc_start: 0.8811 (tm-30) cc_final: 0.8103 (tm-30) REVERT: D 52 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8315 (mtpp) REVERT: D 91 LYS cc_start: 0.9229 (tppt) cc_final: 0.8661 (tppt) REVERT: D 95 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8333 (mm-30) REVERT: D 192 GLN cc_start: 0.9127 (tp40) cc_final: 0.8784 (tp-100) REVERT: E 50 LYS cc_start: 0.8781 (pttt) cc_final: 0.8391 (mtmm) REVERT: E 64 LEU cc_start: 0.8766 (mt) cc_final: 0.8344 (mt) REVERT: E 117 GLN cc_start: 0.9427 (tm-30) cc_final: 0.9135 (tm-30) REVERT: E 179 PHE cc_start: 0.8073 (m-80) cc_final: 0.7782 (m-80) REVERT: E 180 MET cc_start: 0.8820 (tpp) cc_final: 0.8616 (tpp) REVERT: F 94 GLU cc_start: 0.8564 (mm-30) cc_final: 0.8005 (mm-30) REVERT: F 182 LYS cc_start: 0.9088 (mmtp) cc_final: 0.8457 (mmtm) REVERT: F 191 LYS cc_start: 0.8852 (mmmm) cc_final: 0.8196 (mmmm) REVERT: F 192 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8660 (mm-30) REVERT: F 225 GLU cc_start: 0.6793 (pp20) cc_final: 0.6192 (pp20) REVERT: G 70 PHE cc_start: 0.8841 (m-80) cc_final: 0.8267 (m-80) REVERT: G 80 MET cc_start: 0.8789 (mmm) cc_final: 0.8565 (tpp) REVERT: G 116 LYS cc_start: 0.9293 (tttt) cc_final: 0.8973 (ttmm) REVERT: G 123 GLN cc_start: 0.9049 (tm-30) cc_final: 0.8648 (tm-30) REVERT: G 128 ASN cc_start: 0.8983 (m110) cc_final: 0.8671 (m110) REVERT: G 131 MET cc_start: 0.7159 (ptp) cc_final: 0.6939 (ptp) REVERT: G 224 ASN cc_start: 0.8708 (t0) cc_final: 0.8410 (t0) REVERT: H 28 ASP cc_start: 0.8346 (t0) cc_final: 0.7908 (t0) REVERT: H 84 LYS cc_start: 0.9349 (OUTLIER) cc_final: 0.9139 (ttmt) REVERT: H 121 LYS cc_start: 0.8224 (tttp) cc_final: 0.7990 (tttp) REVERT: H 147 GLU cc_start: 0.8033 (pm20) cc_final: 0.7084 (pm20) REVERT: H 150 GLU cc_start: 0.7524 (pt0) cc_final: 0.6868 (pt0) REVERT: I 69 ARG cc_start: 0.9042 (mtp180) cc_final: 0.8807 (mtp180) REVERT: I 74 GLU cc_start: 0.7887 (tp30) cc_final: 0.7638 (tp30) REVERT: I 77 GLU cc_start: 0.8030 (mp0) cc_final: 0.7540 (mp0) REVERT: I 150 GLU cc_start: 0.8505 (tp30) cc_final: 0.8107 (mm-30) REVERT: I 191 LYS cc_start: 0.8976 (ttmt) cc_final: 0.8522 (tttp) REVERT: J 8 GLN cc_start: 0.8280 (tm-30) cc_final: 0.7827 (tm-30) REVERT: J 27 GLN cc_start: 0.8943 (OUTLIER) cc_final: 0.8409 (pt0) REVERT: J 29 LYS cc_start: 0.8403 (tttp) cc_final: 0.7998 (tttp) REVERT: J 31 ASP cc_start: 0.8344 (p0) cc_final: 0.8116 (p0) REVERT: J 37 LYS cc_start: 0.8674 (tttm) cc_final: 0.8271 (tttt) REVERT: J 61 GLN cc_start: 0.9087 (tt0) cc_final: 0.8601 (tt0) REVERT: J 68 LYS cc_start: 0.9286 (tttt) cc_final: 0.8924 (tptt) REVERT: J 86 ARG cc_start: 0.8659 (mmm-85) cc_final: 0.8389 (tpp-160) REVERT: J 87 ASN cc_start: 0.9277 (m-40) cc_final: 0.8839 (m110) REVERT: J 98 TYR cc_start: 0.9035 (m-80) cc_final: 0.8764 (m-80) REVERT: J 103 LEU cc_start: 0.9388 (mt) cc_final: 0.9102 (mt) REVERT: J 107 TYR cc_start: 0.8614 (t80) cc_final: 0.8150 (t80) REVERT: J 116 TYR cc_start: 0.9025 (m-80) cc_final: 0.8652 (m-80) REVERT: J 171 PHE cc_start: 0.9110 (t80) cc_final: 0.8726 (t80) REVERT: J 174 ASN cc_start: 0.9183 (t0) cc_final: 0.8768 (t0) REVERT: K 29 GLN cc_start: 0.8235 (tp-100) cc_final: 0.7975 (tp40) REVERT: K 67 GLU cc_start: 0.8852 (tt0) cc_final: 0.8619 (tt0) REVERT: K 72 GLU cc_start: 0.8308 (tp30) cc_final: 0.8085 (tp30) REVERT: K 107 ARG cc_start: 0.8129 (mmm160) cc_final: 0.7621 (mmt-90) REVERT: K 139 MET cc_start: 0.8539 (ptm) cc_final: 0.8086 (ptm) REVERT: K 140 ASP cc_start: 0.8181 (m-30) cc_final: 0.7835 (m-30) REVERT: K 147 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8466 (mp) REVERT: K 167 ASP cc_start: 0.9268 (t0) cc_final: 0.8938 (t0) REVERT: K 176 LEU cc_start: 0.9393 (tp) cc_final: 0.9062 (tp) REVERT: L 28 ARG cc_start: 0.8886 (OUTLIER) cc_final: 0.8488 (ttm110) REVERT: L 49 LYS cc_start: 0.9228 (mtpt) cc_final: 0.8630 (ttpt) REVERT: L 106 VAL cc_start: 0.9488 (OUTLIER) cc_final: 0.9202 (p) REVERT: L 113 LEU cc_start: 0.9150 (mp) cc_final: 0.8896 (mp) REVERT: L 131 GLN cc_start: 0.8286 (pm20) cc_final: 0.8014 (pm20) REVERT: L 212 LYS cc_start: 0.7852 (mmmm) cc_final: 0.7520 (tptm) REVERT: M 56 ASP cc_start: 0.9027 (t0) cc_final: 0.8694 (t70) REVERT: M 64 LYS cc_start: 0.9274 (ttmt) cc_final: 0.9015 (ttmm) REVERT: M 70 MET cc_start: 0.8522 (ttp) cc_final: 0.8115 (ttm) REVERT: M 133 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7596 (mt-10) REVERT: N 26 ILE cc_start: 0.9098 (OUTLIER) cc_final: 0.8877 (mp) REVERT: N 57 ASP cc_start: 0.8359 (m-30) cc_final: 0.8013 (m-30) REVERT: O 83 ARG cc_start: 0.9195 (ttp-110) cc_final: 0.8898 (ttp80) REVERT: O 122 GLN cc_start: 0.8465 (mm-40) cc_final: 0.8161 (tp-100) REVERT: O 157 TRP cc_start: 0.9012 (m100) cc_final: 0.8696 (m100) REVERT: O 198 PHE cc_start: 0.8184 (t80) cc_final: 0.7751 (t80) REVERT: P 8 ARG cc_start: 0.7996 (mpp80) cc_final: 0.7756 (mpp80) REVERT: P 17 ARG cc_start: 0.8211 (mtm180) cc_final: 0.7841 (mtm180) REVERT: P 184 MET cc_start: 0.8687 (tpp) cc_final: 0.8355 (mmm) REVERT: P 235 GLN cc_start: 0.9122 (tm-30) cc_final: 0.8916 (tm-30) REVERT: Q 20 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8279 (mt-10) REVERT: Q 23 GLN cc_start: 0.9142 (mm-40) cc_final: 0.8909 (mm110) REVERT: Q 115 LYS cc_start: 0.9097 (mtmt) cc_final: 0.8802 (mtpt) REVERT: Q 116 GLN cc_start: 0.9044 (tm-30) cc_final: 0.8521 (tm-30) REVERT: Q 146 GLN cc_start: 0.9137 (tm-30) cc_final: 0.8679 (tm-30) REVERT: R 110 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7056 (tm-30) REVERT: R 156 MET cc_start: 0.7573 (tpt) cc_final: 0.7021 (tpt) REVERT: R 178 GLN cc_start: 0.8831 (tp40) cc_final: 0.8321 (tp-100) REVERT: R 182 GLN cc_start: 0.8829 (tt0) cc_final: 0.8578 (tm-30) REVERT: R 224 GLN cc_start: 0.8859 (mp10) cc_final: 0.8636 (mp10) REVERT: S 62 LYS cc_start: 0.8755 (mmmt) cc_final: 0.8505 (mmmt) REVERT: S 67 ASP cc_start: 0.8591 (t70) cc_final: 0.8117 (t0) REVERT: S 94 ASP cc_start: 0.8568 (m-30) cc_final: 0.8123 (m-30) REVERT: S 106 SER cc_start: 0.9205 (p) cc_final: 0.8984 (t) REVERT: S 137 TYR cc_start: 0.8703 (t80) cc_final: 0.8363 (t80) REVERT: S 176 MET cc_start: 0.8252 (tmm) cc_final: 0.8016 (tmm) REVERT: T 28 LYS cc_start: 0.9410 (ttmm) cc_final: 0.9144 (ptmm) REVERT: T 52 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8301 (mm) REVERT: T 57 LEU cc_start: 0.9411 (mt) cc_final: 0.9147 (mt) REVERT: T 94 GLU cc_start: 0.8231 (tp30) cc_final: 0.7925 (tp30) REVERT: T 136 MET cc_start: 0.8393 (mtm) cc_final: 0.8116 (mtm) REVERT: T 147 GLN cc_start: 0.8509 (mm110) cc_final: 0.7942 (mm110) REVERT: T 150 MET cc_start: 0.8832 (tmm) cc_final: 0.8426 (tmm) REVERT: T 167 LYS cc_start: 0.8894 (ptpp) cc_final: 0.8454 (ptpp) REVERT: T 173 LYS cc_start: 0.8889 (mtmm) cc_final: 0.8437 (mtmm) REVERT: T 215 TRP cc_start: 0.8304 (OUTLIER) cc_final: 0.7887 (p90) REVERT: U 11 ARG cc_start: 0.8191 (mtt-85) cc_final: 0.7592 (mmt-90) REVERT: U 23 TYR cc_start: 0.8148 (m-80) cc_final: 0.7824 (m-10) REVERT: U 71 LYS cc_start: 0.9016 (ttpt) cc_final: 0.8660 (tttp) REVERT: U 97 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8604 (mm-30) REVERT: U 120 ASP cc_start: 0.8763 (m-30) cc_final: 0.8484 (m-30) REVERT: V 19 ARG cc_start: 0.8720 (ttp-170) cc_final: 0.7434 (ttp-170) REVERT: V 57 GLN cc_start: 0.8235 (mt0) cc_final: 0.7953 (mt0) REVERT: V 63 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9240 (mm) REVERT: V 80 ASN cc_start: 0.9182 (t0) cc_final: 0.8917 (t0) REVERT: V 89 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.8485 (ttp-110) REVERT: V 146 MET cc_start: 0.8026 (OUTLIER) cc_final: 0.7731 (ttm) REVERT: W 30 GLN cc_start: 0.8938 (tp40) cc_final: 0.8691 (tp40) REVERT: W 40 LYS cc_start: 0.9162 (mttm) cc_final: 0.8803 (mttm) REVERT: W 128 CYS cc_start: 0.9032 (t) cc_final: 0.8434 (p) REVERT: W 143 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8577 (mm-30) REVERT: W 150 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7751 (mm-30) REVERT: W 171 LEU cc_start: 0.9178 (mt) cc_final: 0.8921 (mm) REVERT: W 202 ARG cc_start: 0.8638 (ptp90) cc_final: 0.8354 (ptp-110) REVERT: X 27 GLN cc_start: 0.8234 (pp30) cc_final: 0.7770 (pp30) REVERT: X 29 LYS cc_start: 0.8751 (tttm) cc_final: 0.8175 (ttmm) REVERT: X 41 LYS cc_start: 0.9055 (mttt) cc_final: 0.8362 (tttm) REVERT: X 68 LYS cc_start: 0.9446 (tmmt) cc_final: 0.8987 (tppt) REVERT: X 86 ARG cc_start: 0.8603 (mmm-85) cc_final: 0.7472 (mmm160) REVERT: X 90 ASP cc_start: 0.8414 (m-30) cc_final: 0.7624 (m-30) REVERT: X 140 LEU cc_start: 0.9092 (mt) cc_final: 0.8438 (mm) REVERT: X 144 ASP cc_start: 0.8411 (m-30) cc_final: 0.8035 (m-30) REVERT: X 178 PHE cc_start: 0.8936 (m-80) cc_final: 0.8659 (m-80) REVERT: Y 29 GLN cc_start: 0.8557 (mm-40) cc_final: 0.8311 (mm-40) REVERT: Y 36 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8492 (mt-10) REVERT: Y 67 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8373 (tm-30) REVERT: Y 81 LYS cc_start: 0.9147 (ttmm) cc_final: 0.8500 (ttpp) REVERT: Y 93 MET cc_start: 0.8380 (OUTLIER) cc_final: 0.7776 (mtm) REVERT: Y 117 GLU cc_start: 0.8742 (mp0) cc_final: 0.8509 (mp0) REVERT: Y 167 ASP cc_start: 0.9111 (t0) cc_final: 0.8672 (t0) REVERT: Y 176 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8896 (tp) REVERT: Y 184 TRP cc_start: 0.8149 (p-90) cc_final: 0.7509 (p-90) REVERT: Z 48 ASP cc_start: 0.8761 (m-30) cc_final: 0.8066 (t0) REVERT: Z 54 CYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7708 (p) REVERT: Z 146 GLN cc_start: 0.9038 (tp40) cc_final: 0.8277 (tp40) REVERT: Z 150 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8097 (m-30) REVERT: Z 157 ASN cc_start: 0.8671 (m110) cc_final: 0.8135 (m110) REVERT: a 35 ARG cc_start: 0.8864 (ttt180) cc_final: 0.8595 (tpp80) REVERT: a 127 MET cc_start: 0.8924 (ptp) cc_final: 0.8652 (ptp) REVERT: a 147 GLN cc_start: 0.9538 (tp-100) cc_final: 0.9290 (tp-100) REVERT: b 55 VAL cc_start: 0.9352 (t) cc_final: 0.9121 (p) REVERT: b 123 GLN cc_start: 0.8726 (mt0) cc_final: 0.8225 (mt0) REVERT: b 151 GLU cc_start: 0.8557 (tt0) cc_final: 0.8239 (tt0) REVERT: b 154 GLN cc_start: 0.8057 (tm-30) cc_final: 0.7607 (tm-30) REVERT: b 158 ASN cc_start: 0.8860 (m-40) cc_final: 0.7848 (m-40) REVERT: b 196 LYS cc_start: 0.8806 (mtmm) cc_final: 0.8560 (mttp) REVERT: c 31 GLU cc_start: 0.8306 (pm20) cc_final: 0.7993 (pm20) REVERT: c 40 TYR cc_start: 0.8329 (p90) cc_final: 0.7890 (p90) REVERT: c 171 ASN cc_start: 0.8726 (m110) cc_final: 0.8427 (p0) REVERT: c 265 ASP cc_start: 0.7467 (t70) cc_final: 0.7038 (t0) REVERT: c 357 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8850 (mp) REVERT: c 461 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8739 (mt) REVERT: c 506 PHE cc_start: 0.8949 (t80) cc_final: 0.8682 (t80) REVERT: c 603 MET cc_start: 0.8866 (mmm) cc_final: 0.8601 (mmm) REVERT: c 662 ASP cc_start: 0.8370 (OUTLIER) cc_final: 0.8093 (t0) REVERT: c 910 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7966 (mp0) REVERT: c 930 HIS cc_start: 0.7897 (p-80) cc_final: 0.7359 (p90) REVERT: c 967 MET cc_start: 0.8830 (mmt) cc_final: 0.8277 (mmp) REVERT: c 970 ASP cc_start: 0.8677 (m-30) cc_final: 0.8188 (m-30) REVERT: c 1004 ILE cc_start: 0.9462 (mm) cc_final: 0.9249 (mm) REVERT: c 1079 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8788 (mm) REVERT: c 1093 ASP cc_start: 0.7048 (OUTLIER) cc_final: 0.6751 (m-30) REVERT: c 1215 LEU cc_start: 0.9202 (mm) cc_final: 0.8933 (mm) REVERT: c 1255 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7781 (t) REVERT: c 1311 ASP cc_start: 0.8952 (t0) cc_final: 0.8736 (t0) REVERT: c 1313 PHE cc_start: 0.9109 (m-80) cc_final: 0.8897 (m-80) REVERT: c 1376 GLN cc_start: 0.8874 (mm-40) cc_final: 0.8390 (mm110) REVERT: c 1514 MET cc_start: 0.8684 (tpp) cc_final: 0.8379 (mmm) REVERT: c 1589 PHE cc_start: 0.8865 (m-80) cc_final: 0.8377 (m-80) REVERT: c 1696 ASP cc_start: 0.8150 (t0) cc_final: 0.7826 (t0) outliers start: 257 outliers final: 199 residues processed: 2133 average time/residue: 0.5669 time to fit residues: 2034.1601 Evaluate side-chains 2200 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1979 time to evaluate : 5.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 177 THR Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 10 ARG Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 65 HIS Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 49 VAL Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 84 LYS Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 143 GLU Chi-restraints excluded: chain I residue 192 ASP Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 27 GLN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 28 ARG Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 106 VAL Chi-restraints excluded: chain L residue 208 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 168 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 26 ILE Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 170 SER Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 121 TYR Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 155 ASN Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 216 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 220 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 73 VAL Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 215 TRP Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain U residue 78 CYS Chi-restraints excluded: chain U residue 194 THR Chi-restraints excluded: chain V residue 10 ASP Chi-restraints excluded: chain V residue 43 CYS Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 146 MET Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 139 THR Chi-restraints excluded: chain X residue 143 LEU Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Y residue 198 LYS Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 150 ASP Chi-restraints excluded: chain Z residue 160 ASN Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain Z residue 189 THR Chi-restraints excluded: chain a residue 3 ASN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 106 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 43 CYS Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 52 LEU Chi-restraints excluded: chain c residue 116 MET Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 357 LEU Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 426 LEU Chi-restraints excluded: chain c residue 432 VAL Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 517 VAL Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 720 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 734 THR Chi-restraints excluded: chain c residue 739 VAL Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 795 LEU Chi-restraints excluded: chain c residue 821 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 890 LEU Chi-restraints excluded: chain c residue 944 VAL Chi-restraints excluded: chain c residue 963 ILE Chi-restraints excluded: chain c residue 982 VAL Chi-restraints excluded: chain c residue 1019 VAL Chi-restraints excluded: chain c residue 1028 LEU Chi-restraints excluded: chain c residue 1038 VAL Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1125 ILE Chi-restraints excluded: chain c residue 1191 GLU Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1285 VAL Chi-restraints excluded: chain c residue 1302 MET Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1364 LEU Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1660 THR Chi-restraints excluded: chain c residue 1777 VAL Chi-restraints excluded: chain c residue 1829 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 690 optimal weight: 3.9990 chunk 727 optimal weight: 5.9990 chunk 663 optimal weight: 5.9990 chunk 707 optimal weight: 6.9990 chunk 425 optimal weight: 0.9990 chunk 308 optimal weight: 2.9990 chunk 555 optimal weight: 0.8980 chunk 217 optimal weight: 3.9990 chunk 639 optimal weight: 0.8980 chunk 669 optimal weight: 0.8980 chunk 705 optimal weight: 9.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 GLN ** B 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN D 170 GLN H 57 GLN J 55 GLN J 82 ASN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 ASN M 147 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN P 109 GLN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 ASN S 65 HIS U 238 HIS V 85 GLN ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 8 GLN X 71 ASN b 71 ASN c 167 ASN c 327 GLN c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN c1475 GLN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8141 moved from start: 0.3513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 60266 Z= 0.219 Angle : 0.638 21.336 82069 Z= 0.321 Chirality : 0.043 0.317 9682 Planarity : 0.004 0.055 10439 Dihedral : 4.699 79.081 8749 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 4.31 % Allowed : 24.11 % Favored : 71.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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 (0.09), residues: 7929 helix: 1.84 (0.09), residues: 3498 sheet: 0.47 (0.13), residues: 1482 loop : -0.38 (0.11), residues: 2949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP c 69 HIS 0.007 0.001 HIS S 65 PHE 0.031 0.001 PHE K 126 TYR 0.026 0.001 TYR R 185 ARG 0.013 0.000 ARG P 3 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2320 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 2083 time to evaluate : 5.335 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: A 53 SER cc_start: 0.9316 (t) cc_final: 0.9092 (t) REVERT: A 138 TRP cc_start: 0.8675 (t-100) cc_final: 0.8244 (t-100) REVERT: B 72 MET cc_start: 0.8485 (mmm) cc_final: 0.7969 (mmt) REVERT: B 146 GLN cc_start: 0.8581 (mt0) cc_final: 0.7951 (mp10) REVERT: B 159 TRP cc_start: 0.9157 (m100) cc_final: 0.8755 (m100) REVERT: B 179 TYR cc_start: 0.9048 (t80) cc_final: 0.8656 (t80) REVERT: B 195 LYS cc_start: 0.9161 (tttp) cc_final: 0.8752 (ttmm) REVERT: B 219 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7514 (mt-10) REVERT: B 226 ARG cc_start: 0.8364 (ptm-80) cc_final: 0.8136 (ptm-80) REVERT: B 227 VAL cc_start: 0.8763 (p) cc_final: 0.8418 (t) REVERT: C 21 TYR cc_start: 0.7674 (OUTLIER) cc_final: 0.7135 (t80) REVERT: C 23 GLN cc_start: 0.9228 (mt0) cc_final: 0.8927 (mp10) REVERT: C 46 GLU cc_start: 0.8924 (pp20) cc_final: 0.8684 (pp20) REVERT: C 90 GLU cc_start: 0.8636 (tp30) cc_final: 0.8288 (tp30) REVERT: C 159 ASN cc_start: 0.8378 (t0) cc_final: 0.7857 (t0) REVERT: C 189 LYS cc_start: 0.9236 (mtmm) cc_final: 0.8945 (mttp) REVERT: C 215 GLN cc_start: 0.8596 (pp30) cc_final: 0.8193 (pp30) REVERT: D 3 LEU cc_start: 0.8837 (tp) cc_final: 0.8071 (tp) REVERT: D 5 ARG cc_start: 0.7832 (mtm-85) cc_final: 0.7348 (mtm-85) REVERT: D 41 GLN cc_start: 0.8796 (tm-30) cc_final: 0.8065 (tm-30) REVERT: D 53 ARG cc_start: 0.8152 (ttm-80) cc_final: 0.7886 (ttp-170) REVERT: D 91 LYS cc_start: 0.9181 (tppt) cc_final: 0.8840 (tppt) REVERT: D 95 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8424 (mm-30) REVERT: D 192 GLN cc_start: 0.9127 (tp40) cc_final: 0.8792 (tp-100) REVERT: E 26 MET cc_start: 0.8229 (mmt) cc_final: 0.7995 (mmm) REVERT: E 50 LYS cc_start: 0.8722 (pttt) cc_final: 0.8369 (mtmm) REVERT: E 64 LEU cc_start: 0.8712 (mt) cc_final: 0.8296 (mt) REVERT: E 117 GLN cc_start: 0.9392 (tm-30) cc_final: 0.9162 (tm-30) REVERT: F 94 GLU cc_start: 0.8541 (mm-30) cc_final: 0.7993 (mm-30) REVERT: F 182 LYS cc_start: 0.9080 (mmtp) cc_final: 0.8490 (mmtm) REVERT: F 191 LYS cc_start: 0.8825 (mmmm) cc_final: 0.8203 (mmmm) REVERT: F 192 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8624 (mm-30) REVERT: F 225 GLU cc_start: 0.6688 (pp20) cc_final: 0.6073 (pp20) REVERT: G 70 PHE cc_start: 0.8834 (m-80) cc_final: 0.8220 (m-80) REVERT: G 80 MET cc_start: 0.8759 (mmm) cc_final: 0.8323 (mmm) REVERT: G 116 LYS cc_start: 0.9248 (tttt) cc_final: 0.8933 (ttmm) REVERT: G 123 GLN cc_start: 0.9024 (tm-30) cc_final: 0.8608 (tm-30) REVERT: G 224 ASN cc_start: 0.8703 (t0) cc_final: 0.8403 (t0) REVERT: H 19 ARG cc_start: 0.8846 (ttm-80) cc_final: 0.8201 (ttm110) REVERT: H 28 ASP cc_start: 0.8324 (t0) cc_final: 0.7895 (t0) REVERT: H 121 LYS cc_start: 0.8253 (tttp) cc_final: 0.8016 (tttp) REVERT: H 147 GLU cc_start: 0.8023 (pm20) cc_final: 0.7041 (pm20) REVERT: H 150 GLU cc_start: 0.7530 (pt0) cc_final: 0.6827 (pt0) REVERT: I 77 GLU cc_start: 0.7998 (mp0) cc_final: 0.7554 (mp0) REVERT: I 191 LYS cc_start: 0.8926 (ttmt) cc_final: 0.8496 (tttp) REVERT: J 8 GLN cc_start: 0.8256 (tm-30) cc_final: 0.7799 (tm-30) REVERT: J 27 GLN cc_start: 0.8899 (OUTLIER) cc_final: 0.8226 (pt0) REVERT: J 29 LYS cc_start: 0.8353 (tttp) cc_final: 0.7924 (tttp) REVERT: J 31 ASP cc_start: 0.8409 (p0) cc_final: 0.8100 (p0) REVERT: J 37 LYS cc_start: 0.8595 (tttm) cc_final: 0.8143 (tttt) REVERT: J 61 GLN cc_start: 0.9052 (tt0) cc_final: 0.8547 (tt0) REVERT: J 68 LYS cc_start: 0.9273 (tttt) cc_final: 0.8920 (tptt) REVERT: J 87 ASN cc_start: 0.9260 (m-40) cc_final: 0.8805 (m110) REVERT: J 98 TYR cc_start: 0.8982 (m-80) cc_final: 0.8771 (m-80) REVERT: J 103 LEU cc_start: 0.9366 (mt) cc_final: 0.9056 (mt) REVERT: J 107 TYR cc_start: 0.8543 (t80) cc_final: 0.8106 (t80) REVERT: J 116 TYR cc_start: 0.9012 (m-80) cc_final: 0.8620 (m-80) REVERT: J 171 PHE cc_start: 0.9009 (t80) cc_final: 0.8593 (t80) REVERT: J 174 ASN cc_start: 0.9202 (t0) cc_final: 0.8810 (t0) REVERT: K 4 LEU cc_start: 0.8966 (pp) cc_final: 0.8694 (pt) REVERT: K 29 GLN cc_start: 0.8249 (tp-100) cc_final: 0.7977 (tp-100) REVERT: K 67 GLU cc_start: 0.8772 (tt0) cc_final: 0.8568 (tt0) REVERT: K 72 GLU cc_start: 0.8290 (tp30) cc_final: 0.8074 (tp30) REVERT: K 81 LYS cc_start: 0.9009 (tppt) cc_final: 0.8623 (tttt) REVERT: K 136 TYR cc_start: 0.7942 (OUTLIER) cc_final: 0.6795 (t80) REVERT: K 139 MET cc_start: 0.8535 (ptm) cc_final: 0.8040 (ptm) REVERT: K 140 ASP cc_start: 0.8150 (m-30) cc_final: 0.7522 (m-30) REVERT: K 147 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8456 (mp) REVERT: K 167 ASP cc_start: 0.9245 (t0) cc_final: 0.8982 (t0) REVERT: K 176 LEU cc_start: 0.9384 (tp) cc_final: 0.9024 (tp) REVERT: L 28 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.8520 (ttm110) REVERT: L 49 LYS cc_start: 0.9234 (mtpt) cc_final: 0.8604 (tttt) REVERT: L 54 CYS cc_start: 0.8785 (OUTLIER) cc_final: 0.7975 (p) REVERT: L 113 LEU cc_start: 0.9102 (mp) cc_final: 0.8599 (mp) REVERT: L 212 LYS cc_start: 0.7849 (mmmm) cc_final: 0.7526 (tptm) REVERT: M 70 MET cc_start: 0.8476 (ttp) cc_final: 0.7996 (ttm) REVERT: M 133 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7600 (mt-10) REVERT: N 57 ASP cc_start: 0.8275 (m-30) cc_final: 0.7868 (m-30) REVERT: O 83 ARG cc_start: 0.9121 (ttp-110) cc_final: 0.8855 (ttp80) REVERT: O 122 GLN cc_start: 0.8362 (mm-40) cc_final: 0.8135 (tp-100) REVERT: O 198 PHE cc_start: 0.8190 (t80) cc_final: 0.7770 (t80) REVERT: P 8 ARG cc_start: 0.7966 (mpp80) cc_final: 0.7737 (mpp80) REVERT: P 17 ARG cc_start: 0.8157 (mtm180) cc_final: 0.7604 (mtm180) REVERT: P 89 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8622 (mm-30) REVERT: P 146 GLN cc_start: 0.8078 (mt0) cc_final: 0.7745 (pt0) REVERT: P 184 MET cc_start: 0.8645 (tpp) cc_final: 0.8380 (mmm) REVERT: Q 20 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8262 (mt-10) REVERT: Q 23 GLN cc_start: 0.9147 (mm-40) cc_final: 0.8911 (mm110) REVERT: Q 115 LYS cc_start: 0.9092 (mtmt) cc_final: 0.8781 (mtpt) REVERT: Q 116 GLN cc_start: 0.9018 (tm-30) cc_final: 0.8497 (tm-30) REVERT: Q 146 GLN cc_start: 0.9132 (tm-30) cc_final: 0.8641 (tm-30) REVERT: Q 159 ASN cc_start: 0.8579 (t0) cc_final: 0.8364 (t0) REVERT: R 110 GLU cc_start: 0.7724 (tm-30) cc_final: 0.7060 (tm-30) REVERT: R 156 MET cc_start: 0.7658 (tpt) cc_final: 0.7168 (tpt) REVERT: R 178 GLN cc_start: 0.8822 (tp40) cc_final: 0.8294 (tp-100) REVERT: R 182 GLN cc_start: 0.8814 (tt0) cc_final: 0.8563 (tm-30) REVERT: R 224 GLN cc_start: 0.8879 (mp10) cc_final: 0.8649 (mp10) REVERT: S 24 TYR cc_start: 0.8411 (m-80) cc_final: 0.8140 (m-80) REVERT: S 94 ASP cc_start: 0.8543 (m-30) cc_final: 0.8091 (m-30) REVERT: S 106 SER cc_start: 0.9176 (p) cc_final: 0.8972 (t) REVERT: S 137 TYR cc_start: 0.8676 (t80) cc_final: 0.8386 (t80) REVERT: S 176 MET cc_start: 0.8231 (tmm) cc_final: 0.7981 (tmm) REVERT: T 28 LYS cc_start: 0.9403 (ttmm) cc_final: 0.9144 (ptmm) REVERT: T 52 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8245 (mm) REVERT: T 57 LEU cc_start: 0.9390 (mt) cc_final: 0.9107 (mt) REVERT: T 94 GLU cc_start: 0.8201 (tp30) cc_final: 0.7871 (tp30) REVERT: T 136 MET cc_start: 0.8374 (mtm) cc_final: 0.8099 (mtm) REVERT: T 147 GLN cc_start: 0.8470 (mm110) cc_final: 0.7887 (mm110) REVERT: T 150 MET cc_start: 0.8822 (tmm) cc_final: 0.8346 (tmm) REVERT: T 167 LYS cc_start: 0.8883 (ptpp) cc_final: 0.8421 (ptpp) REVERT: T 173 LYS cc_start: 0.8881 (mtmm) cc_final: 0.8437 (mtmm) REVERT: U 11 ARG cc_start: 0.8107 (mtt-85) cc_final: 0.7732 (mtt-85) REVERT: U 71 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8692 (tttp) REVERT: U 97 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8445 (mm-30) REVERT: U 117 ARG cc_start: 0.8506 (mmm-85) cc_final: 0.8204 (mmm160) REVERT: U 120 ASP cc_start: 0.8799 (m-30) cc_final: 0.8540 (m-30) REVERT: U 128 ASN cc_start: 0.9063 (m-40) cc_final: 0.8820 (m-40) REVERT: U 159 TYR cc_start: 0.8162 (t80) cc_final: 0.7606 (t80) REVERT: U 178 PHE cc_start: 0.9095 (t80) cc_final: 0.8582 (t80) REVERT: V 19 ARG cc_start: 0.8668 (ttp-170) cc_final: 0.7424 (ttp-170) REVERT: V 57 GLN cc_start: 0.8270 (mt0) cc_final: 0.7936 (mt0) REVERT: V 63 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9282 (mm) REVERT: V 89 ARG cc_start: 0.8680 (OUTLIER) cc_final: 0.8469 (ttp-110) REVERT: V 146 MET cc_start: 0.7929 (OUTLIER) cc_final: 0.7651 (ttm) REVERT: W 30 GLN cc_start: 0.8937 (tp40) cc_final: 0.8652 (tp40) REVERT: W 40 LYS cc_start: 0.9136 (mttm) cc_final: 0.8772 (mttm) REVERT: W 128 CYS cc_start: 0.9025 (t) cc_final: 0.8493 (p) REVERT: W 171 LEU cc_start: 0.9172 (mt) cc_final: 0.8920 (mm) REVERT: X 27 GLN cc_start: 0.8255 (pp30) cc_final: 0.7918 (pp30) REVERT: X 29 LYS cc_start: 0.8796 (tttm) cc_final: 0.8447 (ttmm) REVERT: X 41 LYS cc_start: 0.9051 (mttt) cc_final: 0.8386 (tttm) REVERT: X 68 LYS cc_start: 0.9347 (tmmt) cc_final: 0.8342 (tppt) REVERT: X 74 GLU cc_start: 0.8120 (mp0) cc_final: 0.7736 (mp0) REVERT: X 86 ARG cc_start: 0.8599 (mmm-85) cc_final: 0.7485 (mmm160) REVERT: X 90 ASP cc_start: 0.8389 (m-30) cc_final: 0.7567 (m-30) REVERT: X 140 LEU cc_start: 0.8979 (mt) cc_final: 0.8312 (mm) REVERT: X 144 ASP cc_start: 0.8267 (m-30) cc_final: 0.7818 (m-30) REVERT: X 165 GLU cc_start: 0.8595 (mm-30) cc_final: 0.8277 (mm-30) REVERT: X 178 PHE cc_start: 0.8907 (m-80) cc_final: 0.8644 (m-80) REVERT: Y 29 GLN cc_start: 0.8537 (mm-40) cc_final: 0.8293 (mm-40) REVERT: Y 36 GLU cc_start: 0.8983 (mt-10) cc_final: 0.8542 (mt-10) REVERT: Y 67 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8365 (tm-30) REVERT: Y 81 LYS cc_start: 0.9138 (ttmm) cc_final: 0.8492 (ttpp) REVERT: Y 93 MET cc_start: 0.8402 (OUTLIER) cc_final: 0.7807 (mtm) REVERT: Y 115 ASP cc_start: 0.8489 (p0) cc_final: 0.7989 (p0) REVERT: Y 117 GLU cc_start: 0.8708 (mp0) cc_final: 0.8114 (mp0) REVERT: Y 167 ASP cc_start: 0.9084 (t0) cc_final: 0.8659 (t0) REVERT: Y 176 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8866 (tp) REVERT: Y 184 TRP cc_start: 0.8100 (p-90) cc_final: 0.7488 (p-90) REVERT: Z 48 ASP cc_start: 0.8705 (m-30) cc_final: 0.8008 (t0) REVERT: Z 54 CYS cc_start: 0.8204 (OUTLIER) cc_final: 0.7709 (p) REVERT: Z 146 GLN cc_start: 0.8995 (tp40) cc_final: 0.8234 (tp40) REVERT: Z 150 ASP cc_start: 0.8400 (OUTLIER) cc_final: 0.8029 (m-30) REVERT: Z 157 ASN cc_start: 0.8684 (m110) cc_final: 0.8141 (m110) REVERT: a 35 ARG cc_start: 0.8870 (ttt180) cc_final: 0.8610 (tpp80) REVERT: a 127 MET cc_start: 0.8940 (ptp) cc_final: 0.8698 (ptp) REVERT: a 147 GLN cc_start: 0.9547 (tp-100) cc_final: 0.9305 (tp-100) REVERT: b 123 GLN cc_start: 0.8670 (mt0) cc_final: 0.8226 (mt0) REVERT: b 151 GLU cc_start: 0.8567 (tt0) cc_final: 0.8254 (tt0) REVERT: b 154 GLN cc_start: 0.8000 (tm-30) cc_final: 0.7540 (tm-30) REVERT: b 158 ASN cc_start: 0.8841 (m-40) cc_final: 0.7836 (m-40) REVERT: b 196 LYS cc_start: 0.8822 (mtmm) cc_final: 0.8585 (mttp) REVERT: c 31 GLU cc_start: 0.8284 (pm20) cc_final: 0.7970 (pm20) REVERT: c 40 TYR cc_start: 0.8303 (p90) cc_final: 0.7882 (p90) REVERT: c 171 ASN cc_start: 0.8746 (m110) cc_final: 0.8433 (p0) REVERT: c 357 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8801 (mp) REVERT: c 461 ILE cc_start: 0.8984 (OUTLIER) cc_final: 0.8700 (mt) REVERT: c 506 PHE cc_start: 0.8931 (t80) cc_final: 0.8691 (t80) REVERT: c 549 GLN cc_start: 0.8742 (mt0) cc_final: 0.8506 (tt0) REVERT: c 580 SER cc_start: 0.9414 (t) cc_final: 0.8876 (p) REVERT: c 591 SER cc_start: 0.8735 (m) cc_final: 0.8167 (p) REVERT: c 596 GLN cc_start: 0.8802 (mm110) cc_final: 0.7169 (mt0) REVERT: c 662 ASP cc_start: 0.8355 (OUTLIER) cc_final: 0.8081 (t0) REVERT: c 805 MET cc_start: 0.7909 (OUTLIER) cc_final: 0.7135 (ppp) REVERT: c 892 LEU cc_start: 0.9036 (mm) cc_final: 0.8714 (mt) REVERT: c 910 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7992 (mm-30) REVERT: c 925 MET cc_start: 0.8016 (mtp) cc_final: 0.7662 (ttm) REVERT: c 930 HIS cc_start: 0.7871 (p-80) cc_final: 0.7300 (p90) REVERT: c 970 ASP cc_start: 0.8636 (m-30) cc_final: 0.8354 (m-30) REVERT: c 1004 ILE cc_start: 0.9463 (mm) cc_final: 0.9258 (mm) REVERT: c 1079 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8709 (mm) REVERT: c 1093 ASP cc_start: 0.6991 (OUTLIER) cc_final: 0.6714 (m-30) REVERT: c 1215 LEU cc_start: 0.9178 (mm) cc_final: 0.8904 (mm) REVERT: c 1255 THR cc_start: 0.8075 (OUTLIER) cc_final: 0.7774 (t) REVERT: c 1311 ASP cc_start: 0.8948 (t0) cc_final: 0.8716 (t0) REVERT: c 1313 PHE cc_start: 0.9103 (m-80) cc_final: 0.8888 (m-80) REVERT: c 1376 GLN cc_start: 0.8837 (mm-40) cc_final: 0.8356 (mm110) REVERT: c 1589 PHE cc_start: 0.8811 (m-80) cc_final: 0.8585 (m-80) REVERT: c 1695 GLU cc_start: 0.8643 (tt0) cc_final: 0.8340 (tm-30) REVERT: c 1820 HIS cc_start: 0.8217 (m170) cc_final: 0.7637 (m90) outliers start: 237 outliers final: 183 residues processed: 2185 average time/residue: 0.5731 time to fit residues: 2109.5998 Evaluate side-chains 2211 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2007 time to evaluate : 5.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 177 THR Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain D residue 10 ARG Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 82 LYS Chi-restraints excluded: chain I residue 143 GLU Chi-restraints excluded: chain I residue 192 ASP Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 27 GLN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 53 SER Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 121 ILE Chi-restraints excluded: chain K residue 136 TYR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 28 ARG Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 208 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 125 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 121 TYR Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 216 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 73 VAL Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 215 TRP Chi-restraints excluded: chain U residue 6 SER Chi-restraints excluded: chain U residue 26 GLU Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 60 SER Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 146 MET Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 139 THR Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Y residue 198 LYS Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 148 LEU Chi-restraints excluded: chain Z residue 150 ASP Chi-restraints excluded: chain Z residue 160 ASN Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain Z residue 189 THR Chi-restraints excluded: chain Z residue 201 GLU Chi-restraints excluded: chain a residue 3 ASN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 106 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 43 CYS Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 52 LEU Chi-restraints excluded: chain c residue 116 MET Chi-restraints excluded: chain c residue 192 MET Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 357 LEU Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 734 THR Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 788 LEU Chi-restraints excluded: chain c residue 795 LEU Chi-restraints excluded: chain c residue 805 MET Chi-restraints excluded: chain c residue 811 LEU Chi-restraints excluded: chain c residue 821 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 890 LEU Chi-restraints excluded: chain c residue 893 ILE Chi-restraints excluded: chain c residue 944 VAL Chi-restraints excluded: chain c residue 963 ILE Chi-restraints excluded: chain c residue 982 VAL Chi-restraints excluded: chain c residue 998 ASN Chi-restraints excluded: chain c residue 1028 LEU Chi-restraints excluded: chain c residue 1038 VAL Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1061 LEU Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1125 ILE Chi-restraints excluded: chain c residue 1191 GLU Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1295 LEU Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1364 LEU Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1777 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 464 optimal weight: 7.9990 chunk 748 optimal weight: 10.0000 chunk 456 optimal weight: 6.9990 chunk 355 optimal weight: 10.0000 chunk 520 optimal weight: 3.9990 chunk 785 optimal weight: 9.9990 chunk 722 optimal weight: 1.9990 chunk 625 optimal weight: 3.9990 chunk 64 optimal weight: 0.9990 chunk 482 optimal weight: 5.9990 chunk 383 optimal weight: 0.9980 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 100 GLN ** B 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN D 170 GLN D 209 GLN E 86 ASN E 90 GLN H 57 GLN I 64 GLN J 55 GLN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 151 GLN L 77 HIS M 3 ASN M 188 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 108 GLN P 84 ASN P 109 GLN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 HIS R 13 ASN S 65 HIS T 22 GLN U 238 HIS V 80 ASN ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 8 GLN X 71 ASN c 167 ASN c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.3580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 60266 Z= 0.301 Angle : 0.663 15.481 82069 Z= 0.336 Chirality : 0.044 0.390 9682 Planarity : 0.004 0.075 10439 Dihedral : 4.753 78.695 8749 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.49 % Favored : 96.49 % Rotamer: Outliers : 4.05 % Allowed : 25.16 % Favored : 70.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.07 (0.09), residues: 7929 helix: 1.81 (0.09), residues: 3502 sheet: 0.40 (0.13), residues: 1490 loop : -0.42 (0.11), residues: 2937 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP c 69 HIS 0.014 0.001 HIS S 65 PHE 0.031 0.002 PHE R 226 TYR 0.057 0.002 TYR L 75 ARG 0.013 0.001 ARG P 3 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15858 Ramachandran restraints generated. 7929 Oldfield, 0 Emsley, 7929 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2219 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1996 time to evaluate : 5.327 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: A 53 SER cc_start: 0.9310 (t) cc_final: 0.9062 (t) REVERT: A 138 TRP cc_start: 0.8727 (t-100) cc_final: 0.8337 (t-100) REVERT: B 72 MET cc_start: 0.8531 (mmm) cc_final: 0.8011 (mmt) REVERT: B 146 GLN cc_start: 0.8635 (mt0) cc_final: 0.8054 (mt0) REVERT: B 179 TYR cc_start: 0.9068 (t80) cc_final: 0.8677 (t80) REVERT: B 195 LYS cc_start: 0.9170 (tttp) cc_final: 0.8857 (ttmm) REVERT: B 219 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7582 (mt-10) REVERT: B 227 VAL cc_start: 0.8764 (p) cc_final: 0.8506 (t) REVERT: B 242 GLU cc_start: 0.8745 (tp30) cc_final: 0.8530 (tp30) REVERT: C 21 TYR cc_start: 0.7698 (OUTLIER) cc_final: 0.7168 (t80) REVERT: C 23 GLN cc_start: 0.9222 (mt0) cc_final: 0.8911 (mm-40) REVERT: C 46 GLU cc_start: 0.8970 (pp20) cc_final: 0.8711 (pp20) REVERT: C 90 GLU cc_start: 0.8680 (tp30) cc_final: 0.8347 (tp30) REVERT: C 159 ASN cc_start: 0.8393 (t0) cc_final: 0.7866 (t0) REVERT: C 189 LYS cc_start: 0.9287 (mtmm) cc_final: 0.8930 (mttp) REVERT: C 215 GLN cc_start: 0.8541 (pp30) cc_final: 0.8176 (pp30) REVERT: D 3 LEU cc_start: 0.8818 (tp) cc_final: 0.8027 (tp) REVERT: D 5 ARG cc_start: 0.7853 (mtm-85) cc_final: 0.7384 (mtm-85) REVERT: D 41 GLN cc_start: 0.8829 (tm-30) cc_final: 0.8108 (tm-30) REVERT: D 52 LYS cc_start: 0.8676 (mmmt) cc_final: 0.8330 (mtpp) REVERT: D 53 ARG cc_start: 0.8125 (ttm-80) cc_final: 0.7834 (ttp-170) REVERT: D 91 LYS cc_start: 0.9228 (tppt) cc_final: 0.8651 (tppt) REVERT: D 95 GLU cc_start: 0.8663 (mm-30) cc_final: 0.8295 (mm-30) REVERT: D 169 LEU cc_start: 0.9482 (mp) cc_final: 0.9240 (mt) REVERT: D 192 GLN cc_start: 0.9138 (tp40) cc_final: 0.8832 (tp-100) REVERT: E 50 LYS cc_start: 0.8733 (pttt) cc_final: 0.8372 (mtmm) REVERT: E 64 LEU cc_start: 0.8781 (mt) cc_final: 0.8354 (mt) REVERT: E 117 GLN cc_start: 0.9413 (tm-30) cc_final: 0.9139 (tm-30) REVERT: E 179 PHE cc_start: 0.8012 (m-80) cc_final: 0.7701 (m-80) REVERT: E 189 LYS cc_start: 0.9116 (mmtp) cc_final: 0.8525 (mmtt) REVERT: F 94 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8014 (mm-30) REVERT: F 192 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8653 (mm-30) REVERT: F 225 GLU cc_start: 0.6694 (pp20) cc_final: 0.6064 (pp20) REVERT: G 9 PHE cc_start: 0.8092 (t80) cc_final: 0.7743 (t80) REVERT: G 70 PHE cc_start: 0.8887 (m-80) cc_final: 0.8305 (m-80) REVERT: G 80 MET cc_start: 0.8752 (mmm) cc_final: 0.8328 (mmm) REVERT: G 116 LYS cc_start: 0.9291 (tttt) cc_final: 0.8981 (ttmm) REVERT: G 123 GLN cc_start: 0.9055 (tm-30) cc_final: 0.8639 (tm-30) REVERT: G 224 ASN cc_start: 0.8713 (t0) cc_final: 0.8403 (t0) REVERT: H 19 ARG cc_start: 0.8905 (ttm-80) cc_final: 0.8281 (ttm110) REVERT: H 28 ASP cc_start: 0.8365 (t0) cc_final: 0.7924 (t0) REVERT: H 121 LYS cc_start: 0.8207 (tttp) cc_final: 0.7944 (tttp) REVERT: H 141 LYS cc_start: 0.9029 (mmmm) cc_final: 0.8805 (mmmm) REVERT: H 147 GLU cc_start: 0.8047 (pm20) cc_final: 0.7069 (pm20) REVERT: H 150 GLU cc_start: 0.7577 (pt0) cc_final: 0.6870 (pt0) REVERT: I 77 GLU cc_start: 0.7907 (mp0) cc_final: 0.7523 (mp0) REVERT: I 191 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8490 (tttp) REVERT: J 8 GLN cc_start: 0.8275 (tm-30) cc_final: 0.7782 (tm-30) REVERT: J 27 GLN cc_start: 0.8975 (OUTLIER) cc_final: 0.8443 (pt0) REVERT: J 29 LYS cc_start: 0.8368 (tttp) cc_final: 0.8001 (tttp) REVERT: J 31 ASP cc_start: 0.8413 (p0) cc_final: 0.8199 (p0) REVERT: J 37 LYS cc_start: 0.8690 (tttm) cc_final: 0.8280 (tttt) REVERT: J 61 GLN cc_start: 0.9083 (tt0) cc_final: 0.8591 (tt0) REVERT: J 68 LYS cc_start: 0.9272 (tttt) cc_final: 0.8936 (tptt) REVERT: J 87 ASN cc_start: 0.9328 (m-40) cc_final: 0.8830 (m110) REVERT: J 98 TYR cc_start: 0.9047 (m-80) cc_final: 0.8702 (m-80) REVERT: J 103 LEU cc_start: 0.9373 (mt) cc_final: 0.9054 (mt) REVERT: J 107 TYR cc_start: 0.8588 (t80) cc_final: 0.8104 (t80) REVERT: J 116 TYR cc_start: 0.9023 (m-80) cc_final: 0.8629 (m-80) REVERT: J 171 PHE cc_start: 0.8979 (t80) cc_final: 0.8571 (t80) REVERT: J 174 ASN cc_start: 0.9187 (t0) cc_final: 0.8755 (t0) REVERT: K 4 LEU cc_start: 0.8974 (pp) cc_final: 0.8735 (pt) REVERT: K 29 GLN cc_start: 0.8225 (tp-100) cc_final: 0.7977 (tp40) REVERT: K 67 GLU cc_start: 0.8782 (tt0) cc_final: 0.8569 (tt0) REVERT: K 81 LYS cc_start: 0.9021 (tppt) cc_final: 0.8636 (tttt) REVERT: K 139 MET cc_start: 0.8542 (ptm) cc_final: 0.8077 (ptm) REVERT: K 140 ASP cc_start: 0.8165 (m-30) cc_final: 0.7853 (m-30) REVERT: K 147 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8482 (mp) REVERT: K 167 ASP cc_start: 0.9282 (t0) cc_final: 0.8950 (t0) REVERT: K 176 LEU cc_start: 0.9407 (tp) cc_final: 0.9072 (tp) REVERT: L 28 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8546 (ttm110) REVERT: L 45 LYS cc_start: 0.8731 (ttpp) cc_final: 0.8425 (mtpt) REVERT: L 49 LYS cc_start: 0.9220 (mtpt) cc_final: 0.8607 (ttpt) REVERT: L 113 LEU cc_start: 0.9151 (mp) cc_final: 0.8910 (mp) REVERT: L 212 LYS cc_start: 0.7906 (mmmm) cc_final: 0.7609 (tptm) REVERT: M 26 MET cc_start: 0.8281 (mpp) cc_final: 0.7066 (mtm) REVERT: M 64 LYS cc_start: 0.9270 (ttmt) cc_final: 0.9016 (ttmm) REVERT: M 70 MET cc_start: 0.8499 (ttp) cc_final: 0.8080 (ttm) REVERT: M 133 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7598 (mt-10) REVERT: O 83 ARG cc_start: 0.9164 (ttp-110) cc_final: 0.8888 (ttp80) REVERT: O 122 GLN cc_start: 0.8408 (mm-40) cc_final: 0.8147 (tp-100) REVERT: O 198 PHE cc_start: 0.8227 (t80) cc_final: 0.7819 (t80) REVERT: P 8 ARG cc_start: 0.7992 (mpp80) cc_final: 0.7753 (mpp80) REVERT: P 17 ARG cc_start: 0.8186 (mtm180) cc_final: 0.7653 (mtm180) REVERT: P 89 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8612 (mm-30) REVERT: P 146 GLN cc_start: 0.8099 (mt0) cc_final: 0.7773 (pt0) REVERT: P 184 MET cc_start: 0.8667 (tpp) cc_final: 0.7871 (mpp) REVERT: P 226 ARG cc_start: 0.7740 (ptm160) cc_final: 0.7248 (ptm160) REVERT: Q 20 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8223 (mt-10) REVERT: Q 23 GLN cc_start: 0.9153 (mm-40) cc_final: 0.8926 (mm110) REVERT: Q 115 LYS cc_start: 0.9102 (mtmt) cc_final: 0.8803 (mtpt) REVERT: Q 116 GLN cc_start: 0.9060 (tm-30) cc_final: 0.8590 (tm-30) REVERT: Q 146 GLN cc_start: 0.9139 (tm-30) cc_final: 0.8694 (tm-30) REVERT: R 84 ASP cc_start: 0.8508 (m-30) cc_final: 0.8213 (t0) REVERT: R 156 MET cc_start: 0.7584 (tpt) cc_final: 0.7019 (tpt) REVERT: R 178 GLN cc_start: 0.8845 (tp40) cc_final: 0.8312 (tp-100) REVERT: R 182 GLN cc_start: 0.8864 (tt0) cc_final: 0.8611 (tm-30) REVERT: S 24 TYR cc_start: 0.8423 (m-80) cc_final: 0.8147 (m-80) REVERT: S 67 ASP cc_start: 0.8586 (t0) cc_final: 0.8182 (t0) REVERT: S 94 ASP cc_start: 0.8567 (m-30) cc_final: 0.8122 (m-30) REVERT: S 106 SER cc_start: 0.9173 (p) cc_final: 0.8969 (t) REVERT: S 137 TYR cc_start: 0.8664 (t80) cc_final: 0.8345 (t80) REVERT: S 176 MET cc_start: 0.8246 (tmm) cc_final: 0.8004 (tmm) REVERT: T 28 LYS cc_start: 0.9420 (ttmm) cc_final: 0.9148 (ptmm) REVERT: T 51 LYS cc_start: 0.8596 (ttpt) cc_final: 0.8019 (ttmt) REVERT: T 52 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8281 (mm) REVERT: T 56 LYS cc_start: 0.9126 (mmmm) cc_final: 0.8874 (mmmm) REVERT: T 57 LEU cc_start: 0.9394 (mt) cc_final: 0.9137 (mt) REVERT: T 94 GLU cc_start: 0.8246 (tp30) cc_final: 0.7940 (tp30) REVERT: T 136 MET cc_start: 0.8414 (mtm) cc_final: 0.8115 (mtm) REVERT: T 147 GLN cc_start: 0.8404 (mm110) cc_final: 0.7809 (mm110) REVERT: T 150 MET cc_start: 0.8826 (tmm) cc_final: 0.8465 (tmm) REVERT: T 167 LYS cc_start: 0.8882 (ptpp) cc_final: 0.8422 (ptpp) REVERT: T 173 LYS cc_start: 0.8936 (mtmm) cc_final: 0.8491 (mtmm) REVERT: T 212 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7607 (mt-10) REVERT: U 71 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8680 (tttp) REVERT: U 97 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8427 (mm-30) REVERT: U 117 ARG cc_start: 0.8525 (mmm-85) cc_final: 0.8228 (mmm160) REVERT: U 120 ASP cc_start: 0.8852 (m-30) cc_final: 0.8578 (m-30) REVERT: U 138 MET cc_start: 0.8512 (tpp) cc_final: 0.8116 (tpp) REVERT: U 159 TYR cc_start: 0.8159 (t80) cc_final: 0.7621 (t80) REVERT: U 172 GLN cc_start: 0.8639 (tt0) cc_final: 0.8376 (tt0) REVERT: V 19 ARG cc_start: 0.8725 (ttp-170) cc_final: 0.7453 (ttp-170) REVERT: V 54 MET cc_start: 0.8746 (mmm) cc_final: 0.8513 (mmm) REVERT: V 57 GLN cc_start: 0.8204 (mt0) cc_final: 0.7992 (mt0) REVERT: V 63 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9249 (mm) REVERT: V 80 ASN cc_start: 0.9183 (t0) cc_final: 0.8899 (t0) REVERT: V 81 ARG cc_start: 0.9043 (tpp80) cc_final: 0.8770 (tpp80) REVERT: V 89 ARG cc_start: 0.8716 (OUTLIER) cc_final: 0.8497 (ttp-110) REVERT: W 30 GLN cc_start: 0.8961 (tp40) cc_final: 0.8689 (tp40) REVERT: W 40 LYS cc_start: 0.9154 (mttm) cc_final: 0.8822 (mttm) REVERT: W 128 CYS cc_start: 0.9020 (t) cc_final: 0.8473 (p) REVERT: W 171 LEU cc_start: 0.9134 (mt) cc_final: 0.8788 (mm) REVERT: X 27 GLN cc_start: 0.8183 (pp30) cc_final: 0.7836 (pp30) REVERT: X 36 PHE cc_start: 0.9159 (m-80) cc_final: 0.8897 (m-80) REVERT: X 41 LYS cc_start: 0.9057 (mttt) cc_final: 0.8381 (tttm) REVERT: X 68 LYS cc_start: 0.9357 (tmmt) cc_final: 0.8247 (tppt) REVERT: X 74 GLU cc_start: 0.8147 (mp0) cc_final: 0.7722 (mp0) REVERT: X 86 ARG cc_start: 0.8607 (mmm-85) cc_final: 0.7477 (mmm160) REVERT: X 90 ASP cc_start: 0.8381 (m-30) cc_final: 0.7569 (m-30) REVERT: X 140 LEU cc_start: 0.9008 (mt) cc_final: 0.8391 (mm) REVERT: X 144 ASP cc_start: 0.8290 (m-30) cc_final: 0.7880 (m-30) REVERT: X 165 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8248 (mm-30) REVERT: X 178 PHE cc_start: 0.8959 (m-80) cc_final: 0.8692 (m-80) REVERT: Y 29 GLN cc_start: 0.8574 (mm-40) cc_final: 0.8336 (mm-40) REVERT: Y 36 GLU cc_start: 0.8982 (mt-10) cc_final: 0.8478 (mt-10) REVERT: Y 67 GLU cc_start: 0.8794 (tm-30) cc_final: 0.8373 (tm-30) REVERT: Y 81 LYS cc_start: 0.9139 (ttmm) cc_final: 0.8489 (ttpp) REVERT: Y 93 MET cc_start: 0.8384 (OUTLIER) cc_final: 0.7784 (mtm) REVERT: Y 115 ASP cc_start: 0.8479 (p0) cc_final: 0.8025 (p0) REVERT: Y 117 GLU cc_start: 0.8721 (mp0) cc_final: 0.8216 (mp0) REVERT: Y 167 ASP cc_start: 0.9090 (t0) cc_final: 0.8644 (t0) REVERT: Y 176 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8922 (tp) REVERT: Y 184 TRP cc_start: 0.8192 (p-90) cc_final: 0.7608 (p-90) REVERT: Z 48 ASP cc_start: 0.8715 (m-30) cc_final: 0.8002 (t0) REVERT: Z 54 CYS cc_start: 0.8327 (OUTLIER) cc_final: 0.7696 (p) REVERT: Z 146 GLN cc_start: 0.9048 (tp40) cc_final: 0.8672 (tp40) REVERT: Z 150 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8068 (m-30) REVERT: Z 157 ASN cc_start: 0.8675 (m110) cc_final: 0.8130 (m110) REVERT: a 35 ARG cc_start: 0.8884 (ttt180) cc_final: 0.8629 (tpp80) REVERT: a 147 GLN cc_start: 0.9548 (tp-100) cc_final: 0.9309 (tp-100) REVERT: b 123 GLN cc_start: 0.8694 (mt0) cc_final: 0.8421 (mt0) REVERT: b 151 GLU cc_start: 0.8577 (tt0) cc_final: 0.8253 (tt0) REVERT: b 154 GLN cc_start: 0.8044 (tm-30) cc_final: 0.7598 (tm-30) REVERT: b 158 ASN cc_start: 0.8868 (m-40) cc_final: 0.7870 (m-40) REVERT: b 196 LYS cc_start: 0.8820 (mtmm) cc_final: 0.8593 (mttp) REVERT: c 31 GLU cc_start: 0.8308 (pm20) cc_final: 0.7990 (pm20) REVERT: c 40 TYR cc_start: 0.8292 (p90) cc_final: 0.7841 (p90) REVERT: c 171 ASN cc_start: 0.8751 (m110) cc_final: 0.8439 (p0) REVERT: c 265 ASP cc_start: 0.6870 (t70) cc_final: 0.6129 (t70) REVERT: c 461 ILE cc_start: 0.9028 (OUTLIER) cc_final: 0.8741 (mt) REVERT: c 506 PHE cc_start: 0.8979 (t80) cc_final: 0.8715 (t80) REVERT: c 549 GLN cc_start: 0.8705 (mt0) cc_final: 0.8428 (tt0) REVERT: c 580 SER cc_start: 0.9376 (t) cc_final: 0.8785 (p) REVERT: c 662 ASP cc_start: 0.8362 (OUTLIER) cc_final: 0.8093 (t0) REVERT: c 682 GLU cc_start: 0.9397 (mm-30) cc_final: 0.9172 (mm-30) REVERT: c 805 MET cc_start: 0.7969 (OUTLIER) cc_final: 0.7191 (ppp) REVERT: c 892 LEU cc_start: 0.9023 (mm) cc_final: 0.8691 (mt) REVERT: c 910 GLU cc_start: 0.8206 (mm-30) cc_final: 0.8001 (mp0) REVERT: c 925 MET cc_start: 0.8068 (mtp) cc_final: 0.7691 (ttm) REVERT: c 970 ASP cc_start: 0.8643 (m-30) cc_final: 0.8283 (m-30) REVERT: c 1079 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8722 (mm) REVERT: c 1093 ASP cc_start: 0.6987 (OUTLIER) cc_final: 0.6716 (m-30) REVERT: c 1215 LEU cc_start: 0.9139 (mm) cc_final: 0.8879 (mm) REVERT: c 1255 THR cc_start: 0.8105 (OUTLIER) cc_final: 0.7806 (t) REVERT: c 1311 ASP cc_start: 0.8975 (t0) cc_final: 0.8760 (t0) REVERT: c 1376 GLN cc_start: 0.8876 (mm-40) cc_final: 0.8343 (mm110) REVERT: c 1514 MET cc_start: 0.8467 (tpp) cc_final: 0.7773 (tpp) REVERT: c 1696 ASP cc_start: 0.8158 (t0) cc_final: 0.7844 (t0) outliers start: 223 outliers final: 188 residues processed: 2097 average time/residue: 0.5725 time to fit residues: 2029.8716 Evaluate side-chains 2166 residues out of total 6799 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1960 time to evaluate : 5.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 LEU Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain B residue 74 CYS Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 201 MET Chi-restraints excluded: chain B residue 217 THR Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain C residue 21 TYR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 79 ASP Chi-restraints excluded: chain C residue 167 SER Chi-restraints excluded: chain C residue 177 THR Chi-restraints excluded: chain C residue 184 ASP Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain C residue 208 LEU Chi-restraints excluded: chain D residue 10 ARG Chi-restraints excluded: chain D residue 149 THR Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain E residue 8 ASN Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 156 CYS Chi-restraints excluded: chain F residue 3 ILE Chi-restraints excluded: chain F residue 53 VAL Chi-restraints excluded: chain F residue 56 LYS Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 78 CYS Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain H residue 80 ASN Chi-restraints excluded: chain H residue 119 THR Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 174 ASP Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 183 LEU Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 82 LYS Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 143 GLU Chi-restraints excluded: chain I residue 191 LYS Chi-restraints excluded: chain I residue 192 ASP Chi-restraints excluded: chain J residue 15 VAL Chi-restraints excluded: chain J residue 20 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 27 GLN Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain K residue 53 SER Chi-restraints excluded: chain K residue 65 ILE Chi-restraints excluded: chain K residue 121 ILE Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain L residue 28 ARG Chi-restraints excluded: chain L residue 54 CYS Chi-restraints excluded: chain L residue 205 GLU Chi-restraints excluded: chain L residue 208 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 82 SER Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain M residue 136 SER Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 169 VAL Chi-restraints excluded: chain M residue 205 THR Chi-restraints excluded: chain N residue 43 CYS Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 170 SER Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 55 LEU Chi-restraints excluded: chain O residue 106 THR Chi-restraints excluded: chain O residue 229 LEU Chi-restraints excluded: chain P residue 11 ILE Chi-restraints excluded: chain P residue 92 LEU Chi-restraints excluded: chain P residue 121 TYR Chi-restraints excluded: chain P residue 132 VAL Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 225 ILE Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 15 HIS Chi-restraints excluded: chain Q residue 17 PHE Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 129 ILE Chi-restraints excluded: chain Q residue 210 VAL Chi-restraints excluded: chain Q residue 231 GLU Chi-restraints excluded: chain R residue 47 CYS Chi-restraints excluded: chain R residue 97 GLN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 220 VAL Chi-restraints excluded: chain R residue 221 GLN Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain S residue 9 ASP Chi-restraints excluded: chain S residue 65 HIS Chi-restraints excluded: chain S residue 83 LEU Chi-restraints excluded: chain S residue 118 ILE Chi-restraints excluded: chain T residue 52 LEU Chi-restraints excluded: chain T residue 70 ASP Chi-restraints excluded: chain T residue 73 VAL Chi-restraints excluded: chain T residue 90 ILE Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 215 TRP Chi-restraints excluded: chain U residue 6 SER Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 60 SER Chi-restraints excluded: chain V residue 63 LEU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 84 LYS Chi-restraints excluded: chain V residue 89 ARG Chi-restraints excluded: chain V residue 105 VAL Chi-restraints excluded: chain V residue 148 GLU Chi-restraints excluded: chain V residue 163 ILE Chi-restraints excluded: chain V residue 181 ASN Chi-restraints excluded: chain W residue 37 ASP Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 157 MET Chi-restraints excluded: chain W residue 198 THR Chi-restraints excluded: chain X residue 110 HIS Chi-restraints excluded: chain X residue 139 THR Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 93 MET Chi-restraints excluded: chain Y residue 102 CYS Chi-restraints excluded: chain Y residue 121 ILE Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 176 LEU Chi-restraints excluded: chain Y residue 194 ASP Chi-restraints excluded: chain Y residue 195 LEU Chi-restraints excluded: chain Y residue 198 LYS Chi-restraints excluded: chain Z residue 15 ILE Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 54 CYS Chi-restraints excluded: chain Z residue 72 LEU Chi-restraints excluded: chain Z residue 127 VAL Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 150 ASP Chi-restraints excluded: chain Z residue 172 MET Chi-restraints excluded: chain Z residue 189 THR Chi-restraints excluded: chain Z residue 201 GLU Chi-restraints excluded: chain Z residue 203 ILE Chi-restraints excluded: chain a residue 3 ASN Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 14 VAL Chi-restraints excluded: chain a residue 63 LEU Chi-restraints excluded: chain a residue 106 LEU Chi-restraints excluded: chain a residue 136 SER Chi-restraints excluded: chain b residue 43 CYS Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain c residue 52 LEU Chi-restraints excluded: chain c residue 116 MET Chi-restraints excluded: chain c residue 192 MET Chi-restraints excluded: chain c residue 241 LEU Chi-restraints excluded: chain c residue 266 ASN Chi-restraints excluded: chain c residue 284 LEU Chi-restraints excluded: chain c residue 312 VAL Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 326 VAL Chi-restraints excluded: chain c residue 338 THR Chi-restraints excluded: chain c residue 384 ASP Chi-restraints excluded: chain c residue 426 LEU Chi-restraints excluded: chain c residue 454 THR Chi-restraints excluded: chain c residue 461 ILE Chi-restraints excluded: chain c residue 479 THR Chi-restraints excluded: chain c residue 622 VAL Chi-restraints excluded: chain c residue 647 VAL Chi-restraints excluded: chain c residue 662 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 706 LEU Chi-restraints excluded: chain c residue 725 LEU Chi-restraints excluded: chain c residue 734 THR Chi-restraints excluded: chain c residue 743 PHE Chi-restraints excluded: chain c residue 788 LEU Chi-restraints excluded: chain c residue 795 LEU Chi-restraints excluded: chain c residue 805 MET Chi-restraints excluded: chain c residue 811 LEU Chi-restraints excluded: chain c residue 821 ILE Chi-restraints excluded: chain c residue 840 VAL Chi-restraints excluded: chain c residue 890 LEU Chi-restraints excluded: chain c residue 944 VAL Chi-restraints excluded: chain c residue 963 ILE Chi-restraints excluded: chain c residue 982 VAL Chi-restraints excluded: chain c residue 1008 VAL Chi-restraints excluded: chain c residue 1028 LEU Chi-restraints excluded: chain c residue 1038 VAL Chi-restraints excluded: chain c residue 1040 LEU Chi-restraints excluded: chain c residue 1056 ILE Chi-restraints excluded: chain c residue 1061 LEU Chi-restraints excluded: chain c residue 1079 LEU Chi-restraints excluded: chain c residue 1093 ASP Chi-restraints excluded: chain c residue 1125 ILE Chi-restraints excluded: chain c residue 1191 GLU Chi-restraints excluded: chain c residue 1255 THR Chi-restraints excluded: chain c residue 1302 MET Chi-restraints excluded: chain c residue 1335 ASP Chi-restraints excluded: chain c residue 1364 LEU Chi-restraints excluded: chain c residue 1418 VAL Chi-restraints excluded: chain c residue 1479 VAL Chi-restraints excluded: chain c residue 1482 LEU Chi-restraints excluded: chain c residue 1490 LEU Chi-restraints excluded: chain c residue 1639 VAL Chi-restraints excluded: chain c residue 1645 VAL Chi-restraints excluded: chain c residue 1777 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 788 random chunks: chunk 496 optimal weight: 2.9990 chunk 665 optimal weight: 0.9990 chunk 191 optimal weight: 0.0270 chunk 576 optimal weight: 0.9980 chunk 92 optimal weight: 10.0000 chunk 173 optimal weight: 4.9990 chunk 626 optimal weight: 1.9990 chunk 262 optimal weight: 4.9990 chunk 642 optimal weight: 0.9990 chunk 79 optimal weight: 4.9990 chunk 115 optimal weight: 5.9990 overall best weight: 1.0044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 111 GLN B 100 GLN ** B 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 ASN D 170 GLN H 57 GLN I 64 GLN J 55 GLN ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 77 HIS M 3 ASN M 188 GLN ** N 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN ** O 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 ASN P 109 GLN ** Q 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 HIS R 13 ASN U 238 HIS ** W 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 8 GLN X 71 ASN c 167 ASN c 596 GLN c 616 HIS ** c 987 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 998 ASN ** c1672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.102809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.081262 restraints weight = 123917.412| |-----------------------------------------------------------------------------| r_work (start): 0.3030 rms_B_bonded: 3.05 r_work: 0.2902 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.2902 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.3676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 60266 Z= 0.206 Angle : 0.654 19.790 82069 Z= 0.327 Chirality : 0.043 0.338 9682 Planarity : 0.004 0.058 10439 Dihedral : 4.689 79.304 8749 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 3.58 % Allowed : 25.96 % Favored : 70.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % 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: 1.07 (0.09), residues: 7929 helix: 1.82 (0.09), residues: 3491 sheet: 0.43 (0.13), residues: 1470 loop : -0.43 (0.11), residues: 2968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP c 69 HIS 0.006 0.001 HIS S 65 PHE 0.022 0.001 PHE K 126 TYR 0.059 0.001 TYR L 75 ARG 0.013 0.000 ARG P 3 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26948.12 seconds wall clock time: 466 minutes 7.52 seconds (27967.52 seconds total)