Starting phenix.real_space_refine on Mon Mar 11 18:51:53 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vea_31944/03_2024/7vea_31944_updated.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 418 5.16 5 C 70196 2.51 5 N 19534 2.21 5 O 21394 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "aE TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "dE TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 111542 Number of models: 1 Model: "" Number of chains: 165 Chain: "aA" Number of atoms: 1193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1193 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 25 Chain: "aB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1174 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "aC" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 982 Classifications: {'peptide': 159} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 6, 'TRANS': 152} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 239 Unresolved non-hydrogen angles: 304 Unresolved non-hydrogen dihedrals: 186 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 1, 'GLN%COO:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 4, 'ASP:plan': 4, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 126 Chain: "aD" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1176 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 3, 'TRANS': 156} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 44 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'MEN:plan-2': 1, 'ARG:plan': 2, 'ASP:plan': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 25 Chain: "aE" Number of atoms: 1196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1196 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "aF" Number of atoms: 1179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1179 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 3, 'TRANS': 156} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 16 Chain: "aG" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1202 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 14 Chain: "aH" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "aI" Number of atoms: 1217 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1217 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "aJ" Number of atoms: 1208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1208 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 9 Chain: "aK" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1182 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 31 Chain: "aL" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "aM" Number of atoms: 7856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1020, 7856 Classifications: {'peptide': 1020} Incomplete info: {'truncation_to_alanine': 72} Link IDs: {'PTRANS': 62, 'TRANS': 957} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 274 Unresolved non-hydrogen angles: 343 Unresolved non-hydrogen dihedrals: 220 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 8, 'PHE:plan': 2, 'GLU:plan': 21, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 177 Chain: "aN" Number of atoms: 1208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1208 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 9 Chain: "aO" Number of atoms: 1191 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1191 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "aP" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "aQ" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1216 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "aR" Number of atoms: 1313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1313 Classifications: {'peptide': 169} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 163} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'MEN:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "aS" Number of atoms: 325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 325 Classifications: {'peptide': 66} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'PTRANS': 3, 'TRANS': 62} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 229 Unresolved non-hydrogen angles: 290 Unresolved non-hydrogen dihedrals: 192 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 126 Chain: "bM" Number of atoms: 1220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1220 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain: "bN" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "bO" Number of atoms: 1220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1220 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain: "bP" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "bQ" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1216 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "bR" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "bS" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1202 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "bT" Number of atoms: 1207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1207 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'MEN:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "bU" Number of atoms: 1212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1212 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "bV" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1195 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'MEN:plan-2': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "bW" Number of atoms: 1198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1198 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "bX" Number of atoms: 1198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1198 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'MEN:plan-2': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 16 Chain: "bY" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 513 Classifications: {'peptide': 66} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 3, 'TRANS': 62} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 3, 'PHE:plan': 1, 'ASN:plan1': 2} Unresolved non-hydrogen planarities: 24 Chain: "cA" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 809 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 125} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 425 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 334 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 230 Chain: "cB" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 808 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 424 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 342 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 10, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 216 Chain: "cC" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 843 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 117} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 391 Unresolved non-hydrogen angles: 503 Unresolved non-hydrogen dihedrals: 308 Unresolved non-hydrogen chiralities: 44 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 6, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 208 Chain: "cD" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 985 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 78} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 234 Unresolved non-hydrogen angles: 298 Unresolved non-hydrogen dihedrals: 176 Unresolved non-hydrogen chiralities: 32 Planarities with less than four sites: {'GLN:plan1': 3, 'MEN:plan-1': 1, 'TYR:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 8, 'MEN:plan-2': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 109 Chain: "cE" Number of atoms: 948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 948 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 96} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 279 Unresolved non-hydrogen angles: 361 Unresolved non-hydrogen dihedrals: 206 Unresolved non-hydrogen chiralities: 40 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 6, 'ASP:plan': 8, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 129 Chain: "cF" Number of atoms: 983 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 983 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 81} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 239 Unresolved non-hydrogen angles: 308 Unresolved non-hydrogen dihedrals: 182 Unresolved non-hydrogen chiralities: 35 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'TYR:plan': 3, 'ASN:plan1': 4, 'ASP:plan': 8, 'MEN:plan-2': 1, 'PHE:plan': 1, 'GLU:plan': 5, 'MEN:plan-1': 1} Unresolved non-hydrogen planarities: 102 Chain: "cG" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 786 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 129} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 451 Unresolved non-hydrogen angles: 578 Unresolved non-hydrogen dihedrals: 359 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 7, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 250 Chain: "cH" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 794 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 124} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 440 Unresolved non-hydrogen angles: 565 Unresolved non-hydrogen dihedrals: 358 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 12, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 230 Chain: "cI" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 800 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 127} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 435 Unresolved non-hydrogen angles: 556 Unresolved non-hydrogen dihedrals: 343 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 236 Chain: "cJ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 808 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 424 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 342 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 10, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 216 Chain: "cK" Number of atoms: 824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 824 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 410 Unresolved non-hydrogen angles: 526 Unresolved non-hydrogen dihedrals: 321 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 12, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 217 Chain: "cL" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 800 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 123} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 434 Unresolved non-hydrogen angles: 558 Unresolved non-hydrogen dihedrals: 353 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 12, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 225 Chain: "cM" Number of atoms: 292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 292 Classifications: {'peptide': 59} Incomplete info: {'truncation_to_alanine': 55} Link IDs: {'PTRANS': 3, 'TRANS': 55} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 219 Unresolved non-hydrogen angles: 276 Unresolved non-hydrogen dihedrals: 186 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 2, 'TRP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 123 Chain: "dA" Number of atoms: 1193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1193 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 25 Chain: "dB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1174 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "dC" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 982 Classifications: {'peptide': 159} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 6, 'TRANS': 152} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 239 Unresolved non-hydrogen angles: 304 Unresolved non-hydrogen dihedrals: 186 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 1, 'GLN%COO:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 4, 'ASP:plan': 4, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 126 Chain: "dD" Number of atoms: 1176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1176 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 3, 'TRANS': 156} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 44 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'MEN:plan-2': 1, 'ARG:plan': 2, 'ASP:plan': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 25 Chain: "dE" Number of atoms: 1196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1196 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "dF" Number of atoms: 1179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1179 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 3, 'TRANS': 156} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 16 Chain: "dG" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1202 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 14 Chain: "dH" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "dI" Number of atoms: 1217 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1217 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "dJ" Number of atoms: 1208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1208 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 9 Chain: "dK" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1182 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 31 Chain: "dL" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "dM" Number of atoms: 7856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1020, 7856 Classifications: {'peptide': 1020} Incomplete info: {'truncation_to_alanine': 72} Link IDs: {'PTRANS': 62, 'TRANS': 957} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 274 Unresolved non-hydrogen angles: 343 Unresolved non-hydrogen dihedrals: 220 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 8, 'PHE:plan': 2, 'GLU:plan': 21, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 177 Chain: "dN" Number of atoms: 1208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1208 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 9 Chain: "dO" Number of atoms: 1191 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1191 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "dP" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "dQ" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1216 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "dR" Number of atoms: 1313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1313 Classifications: {'peptide': 169} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 163} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'MEN:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "dS" Number of atoms: 325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 325 Classifications: {'peptide': 66} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'PTRANS': 3, 'TRANS': 62} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 229 Unresolved non-hydrogen angles: 290 Unresolved non-hydrogen dihedrals: 192 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 126 Chain: "eM" Number of atoms: 1220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1220 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain: "eN" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "eO" Number of atoms: 1220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1220 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain: "eP" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1216 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "eQ" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1216 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "eR" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'MEN:plan-2': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "eS" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1202 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "eT" Number of atoms: 1207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1207 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'MEN:plan-2': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "eU" Number of atoms: 1212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1212 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "eV" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1195 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'MEN:plan-2': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "eW" Number of atoms: 1198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1198 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "eX" Number of atoms: 1198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1198 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'MEN:plan-2': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 16 Chain: "eY" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 513 Classifications: {'peptide': 66} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 3, 'TRANS': 62} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 3, 'PHE:plan': 1, 'ASN:plan1': 2} Unresolved non-hydrogen planarities: 24 Chain: "fA" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 809 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 125} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 425 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 334 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 230 Chain: "fB" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 808 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 424 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 342 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 10, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 216 Chain: "fC" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 843 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 117} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 391 Unresolved non-hydrogen angles: 503 Unresolved non-hydrogen dihedrals: 308 Unresolved non-hydrogen chiralities: 44 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 6, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 208 Chain: "fD" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 985 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 78} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved non-hydrogen bonds: 234 Unresolved non-hydrogen angles: 298 Unresolved non-hydrogen dihedrals: 176 Unresolved non-hydrogen chiralities: 32 Planarities with less than four sites: {'GLN:plan1': 3, 'MEN:plan-1': 1, 'TYR:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 8, 'MEN:plan-2': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 109 Chain: "fE" Number of atoms: 948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 948 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 96} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 279 Unresolved non-hydrogen angles: 361 Unresolved non-hydrogen dihedrals: 206 Unresolved non-hydrogen chiralities: 40 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 6, 'ASP:plan': 8, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 129 Chain: "fF" Number of atoms: 983 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 983 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 81} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 239 Unresolved non-hydrogen angles: 308 Unresolved non-hydrogen dihedrals: 182 Unresolved non-hydrogen chiralities: 35 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'TYR:plan': 3, 'ASN:plan1': 4, 'ASP:plan': 8, 'MEN:plan-2': 1, 'PHE:plan': 1, 'GLU:plan': 5, 'MEN:plan-1': 1} Unresolved non-hydrogen planarities: 102 Chain: "fG" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 786 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 129} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 451 Unresolved non-hydrogen angles: 578 Unresolved non-hydrogen dihedrals: 359 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 7, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 250 Chain: "fH" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 794 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 124} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 440 Unresolved non-hydrogen angles: 565 Unresolved non-hydrogen dihedrals: 358 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 12, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 230 Chain: "fI" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 800 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 127} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 435 Unresolved non-hydrogen angles: 556 Unresolved non-hydrogen dihedrals: 343 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 236 Chain: "fJ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 808 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 424 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 342 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 10, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 216 Chain: "fK" Number of atoms: 824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 824 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 122} Link IDs: {'PTRANS': 6, 'TRANS': 153} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 410 Unresolved non-hydrogen angles: 526 Unresolved non-hydrogen dihedrals: 321 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 5, 'ASN:plan1': 6, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 12, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 217 Chain: "fL" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 800 Classifications: {'peptide': 161} Incomplete info: {'truncation_to_alanine': 123} Link IDs: {'PTRANS': 3, 'TRANS': 157} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 434 Unresolved non-hydrogen angles: 558 Unresolved non-hydrogen dihedrals: 353 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 4, 'MEN:plan-1': 1, 'TYR:plan': 12, 'ASN:plan1': 5, 'ASP:plan': 10, 'MEN:plan-2': 1, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 225 Chain: "fM" Number of atoms: 292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 292 Classifications: {'peptide': 59} Incomplete info: {'truncation_to_alanine': 55} Link IDs: {'PTRANS': 3, 'TRANS': 55} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 219 Unresolved non-hydrogen angles: 276 Unresolved non-hydrogen dihedrals: 186 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 2, 'ASN:plan1': 2, 'TRP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 123 Chain: "aA" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aC" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aD" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aE" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aF" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aH" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aK" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aM" Number of atoms: 172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 172 Unusual residues: {'CYC': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "aN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "aQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bM" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bS" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bT" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bU" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bV" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bW" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "bX" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cD" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "cF" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "cG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "cM" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dA" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dC" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dD" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dE" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dF" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dH" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dK" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dM" Number of atoms: 129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 129 Unusual residues: {'CYC': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "dN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "dR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eM" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eS" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eT" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eU" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eV" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eW" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "eX" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fD" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "fF" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "fG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "fM" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Time building chain proxies: 42.04, per 1000 atoms: 0.38 Number of scatterers: 111542 At special positions: 0 Unit cell: (150.04, 266.6, 218.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 418 16.00 O 21394 8.00 N 19534 7.00 C 70196 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=62, symmetry=0 Number of additional bonds: simple=62, symmetry=0 Coordination: Other bonds: Time building additional restraints: 36.33 Conformation dependent library (CDL) restraints added in 15.3 seconds 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28840 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 814 helices and 10 sheets defined 81.6% alpha, 0.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 26.51 Creating SS restraints... Processing helix chain 'aA' and resid 3 through 16 Processing helix chain 'aA' and resid 20 through 48 removed outlier: 4.980A pdb=" N GLUaA 35 " --> pdb=" O VALaA 31 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N ARGaA 36 " --> pdb=" O SERaA 32 " (cutoff:3.500A) Processing helix chain 'aA' and resid 49 through 64 Proline residue: aA 64 - end of helix Processing helix chain 'aA' and resid 77 through 102 Processing helix chain 'aA' and resid 104 through 111 Processing helix chain 'aA' and resid 114 through 123 Processing helix chain 'aA' and resid 125 through 145 removed outlier: 4.930A pdb=" N SERaA 145 " --> pdb=" O CYSaA 141 " (cutoff:3.500A) Processing helix chain 'aA' and resid 161 through 174 removed outlier: 3.737A pdb=" N VALaA 169 " --> pdb=" O TYRaA 165 " (cutoff:3.500A) Processing helix chain 'aE' and resid 3 through 16 removed outlier: 3.558A pdb=" N GLUaE 15 " --> pdb=" O ASNaE 11 " (cutoff:3.500A) Processing helix chain 'aE' and resid 20 through 48 removed outlier: 5.075A pdb=" N GLUaE 35 " --> pdb=" O VALaE 31 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARGaE 36 " --> pdb=" O SERaE 32 " (cutoff:3.500A) Processing helix chain 'aE' and resid 49 through 64 Proline residue: aE 64 - end of helix Processing helix chain 'aE' and resid 77 through 102 Processing helix chain 'aE' and resid 104 through 111 Processing helix chain 'aE' and resid 114 through 123 Processing helix chain 'aE' and resid 125 through 145 removed outlier: 4.852A pdb=" N SERaE 145 " --> pdb=" O CYSaE 141 " (cutoff:3.500A) Processing helix chain 'aE' and resid 161 through 174 removed outlier: 3.768A pdb=" N TYRaE 165 " --> pdb=" O GLUaE 161 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLNaE 174 " --> pdb=" O ILEaE 170 " (cutoff:3.500A) Processing helix chain 'aG' and resid 3 through 16 removed outlier: 3.947A pdb=" N GLUaG 15 " --> pdb=" O ASNaG 11 " (cutoff:3.500A) Processing helix chain 'aG' and resid 20 through 48 removed outlier: 4.922A pdb=" N GLUaG 35 " --> pdb=" O VALaG 31 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N ARGaG 36 " --> pdb=" O SERaG 32 " (cutoff:3.500A) Processing helix chain 'aG' and resid 49 through 64 Proline residue: aG 64 - end of helix Processing helix chain 'aG' and resid 77 through 102 Processing helix chain 'aG' and resid 104 through 111 Processing helix chain 'aG' and resid 114 through 123 Processing helix chain 'aG' and resid 125 through 145 removed outlier: 5.223A pdb=" N SERaG 145 " --> pdb=" O CYSaG 141 " (cutoff:3.500A) Processing helix chain 'aG' and resid 161 through 174 removed outlier: 3.773A pdb=" N TYRaG 165 " --> pdb=" O GLUaG 161 " (cutoff:3.500A) Processing helix chain 'aI' and resid 3 through 16 removed outlier: 3.646A pdb=" N LYSaI 7 " --> pdb=" O SERaI 3 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLUaI 15 " --> pdb=" O ASNaI 11 " (cutoff:3.500A) Processing helix chain 'aI' and resid 20 through 48 removed outlier: 4.860A pdb=" N GLUaI 35 " --> pdb=" O VALaI 31 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ARGaI 36 " --> pdb=" O SERaI 32 " (cutoff:3.500A) Processing helix chain 'aI' and resid 49 through 64 Proline residue: aI 64 - end of helix Processing helix chain 'aI' and resid 77 through 102 removed outlier: 3.795A pdb=" N THRaI 83 " --> pdb=" O GLUaI 79 " (cutoff:3.500A) Processing helix chain 'aI' and resid 104 through 111 Processing helix chain 'aI' and resid 114 through 123 Processing helix chain 'aI' and resid 125 through 145 removed outlier: 5.021A pdb=" N SERaI 145 " --> pdb=" O CYSaI 141 " (cutoff:3.500A) Processing helix chain 'aI' and resid 161 through 174 removed outlier: 3.898A pdb=" N TYRaI 165 " --> pdb=" O GLUaI 161 " (cutoff:3.500A) Processing helix chain 'aK' and resid 3 through 16 Processing helix chain 'aK' and resid 20 through 48 removed outlier: 5.056A pdb=" N GLUaK 35 " --> pdb=" O VALaK 31 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N ARGaK 36 " --> pdb=" O SERaK 32 " (cutoff:3.500A) Processing helix chain 'aK' and resid 49 through 64 Proline residue: aK 64 - end of helix Processing helix chain 'aK' and resid 77 through 102 Processing helix chain 'aK' and resid 104 through 111 removed outlier: 3.775A pdb=" N GLYaK 111 " --> pdb=" O ILEaK 107 " (cutoff:3.500A) Processing helix chain 'aK' and resid 114 through 123 Processing helix chain 'aK' and resid 125 through 145 removed outlier: 5.005A pdb=" N SERaK 145 " --> pdb=" O CYSaK 141 " (cutoff:3.500A) Processing helix chain 'aK' and resid 161 through 174 removed outlier: 3.639A pdb=" N TYRaK 165 " --> pdb=" O GLUaK 161 " (cutoff:3.500A) Processing helix chain 'aO' and resid 3 through 16 Processing helix chain 'aO' and resid 20 through 48 removed outlier: 4.715A pdb=" N GLUaO 35 " --> pdb=" O VALaO 31 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N ARGaO 36 " --> pdb=" O SERaO 32 " (cutoff:3.500A) Processing helix chain 'aO' and resid 49 through 64 Proline residue: aO 64 - end of helix Processing helix chain 'aO' and resid 77 through 102 Processing helix chain 'aO' and resid 104 through 111 Processing helix chain 'aO' and resid 114 through 123 Processing helix chain 'aO' and resid 125 through 145 removed outlier: 5.093A pdb=" N SERaO 145 " --> pdb=" O CYSaO 141 " (cutoff:3.500A) Processing helix chain 'aO' and resid 161 through 174 Processing helix chain 'aQ' and resid 3 through 16 Processing helix chain 'aQ' and resid 20 through 48 removed outlier: 4.918A pdb=" N GLUaQ 35 " --> pdb=" O VALaQ 31 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N ARGaQ 36 " --> pdb=" O SERaQ 32 " (cutoff:3.500A) Processing helix chain 'aQ' and resid 49 through 64 Proline residue: aQ 64 - end of helix Processing helix chain 'aQ' and resid 77 through 102 removed outlier: 3.740A pdb=" N ALAaQ 82 " --> pdb=" O GLUaQ 78 " (cutoff:3.500A) Processing helix chain 'aQ' and resid 104 through 111 Processing helix chain 'aQ' and resid 114 through 123 Processing helix chain 'aQ' and resid 125 through 145 removed outlier: 3.573A pdb=" N SERaQ 142 " --> pdb=" O ASNaQ 138 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEUaQ 143 " --> pdb=" O VALaQ 139 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N SERaQ 145 " --> pdb=" O CYSaQ 141 " (cutoff:3.500A) Processing helix chain 'aQ' and resid 161 through 174 removed outlier: 3.656A pdb=" N TYRaQ 165 " --> pdb=" O GLUaQ 161 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VALaQ 169 " --> pdb=" O TYRaQ 165 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILEaQ 170 " --> pdb=" O PHEaQ 166 " (cutoff:3.500A) Processing helix chain 'bM' and resid 3 through 16 Processing helix chain 'bM' and resid 20 through 48 removed outlier: 4.793A pdb=" N GLUbM 35 " --> pdb=" O VALbM 31 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ARGbM 36 " --> pdb=" O SERbM 32 " (cutoff:3.500A) Processing helix chain 'bM' and resid 49 through 64 Proline residue: bM 64 - end of helix Processing helix chain 'bM' and resid 77 through 102 Processing helix chain 'bM' and resid 104 through 111 Processing helix chain 'bM' and resid 114 through 123 Processing helix chain 'bM' and resid 125 through 145 removed outlier: 4.867A pdb=" N SERbM 145 " --> pdb=" O CYSbM 141 " (cutoff:3.500A) Processing helix chain 'bM' and resid 161 through 174 removed outlier: 3.895A pdb=" N TYRbM 165 " --> pdb=" O GLUbM 161 " (cutoff:3.500A) Processing helix chain 'bO' and resid 3 through 16 removed outlier: 3.654A pdb=" N GLUbO 15 " --> pdb=" O ASNbO 11 " (cutoff:3.500A) Processing helix chain 'bO' and resid 20 through 48 removed outlier: 3.741A pdb=" N ARGbO 26 " --> pdb=" O GLYbO 22 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLUbO 35 " --> pdb=" O VALbO 31 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N ARGbO 36 " --> pdb=" O SERbO 32 " (cutoff:3.500A) Processing helix chain 'bO' and resid 49 through 64 Proline residue: bO 64 - end of helix Processing helix chain 'bO' and resid 77 through 102 Processing helix chain 'bO' and resid 104 through 111 Processing helix chain 'bO' and resid 114 through 123 Processing helix chain 'bO' and resid 125 through 145 removed outlier: 4.852A pdb=" N SERbO 145 " --> pdb=" O CYSbO 141 " (cutoff:3.500A) Processing helix chain 'bO' and resid 161 through 174 removed outlier: 4.357A pdb=" N TYRbO 165 " --> pdb=" O GLUbO 161 " (cutoff:3.500A) Processing helix chain 'bQ' and resid 3 through 16 Processing helix chain 'bQ' and resid 20 through 48 removed outlier: 4.943A pdb=" N GLUbQ 35 " --> pdb=" O VALbQ 31 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ARGbQ 36 " --> pdb=" O SERbQ 32 " (cutoff:3.500A) Processing helix chain 'bQ' and resid 49 through 64 Proline residue: bQ 64 - end of helix Processing helix chain 'bQ' and resid 77 through 102 Processing helix chain 'bQ' and resid 104 through 111 Processing helix chain 'bQ' and resid 114 through 123 Processing helix chain 'bQ' and resid 125 through 145 removed outlier: 4.915A pdb=" N SERbQ 145 " --> pdb=" O CYSbQ 141 " (cutoff:3.500A) Processing helix chain 'bQ' and resid 161 through 174 Processing helix chain 'bS' and resid 3 through 16 Processing helix chain 'bS' and resid 20 through 48 removed outlier: 4.590A pdb=" N GLUbS 35 " --> pdb=" O VALbS 31 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N ARGbS 36 " --> pdb=" O SERbS 32 " (cutoff:3.500A) Processing helix chain 'bS' and resid 49 through 64 Proline residue: bS 64 - end of helix Processing helix chain 'bS' and resid 77 through 102 Processing helix chain 'bS' and resid 104 through 111 Processing helix chain 'bS' and resid 114 through 123 Processing helix chain 'bS' and resid 125 through 145 removed outlier: 4.834A pdb=" N SERbS 145 " --> pdb=" O CYSbS 141 " (cutoff:3.500A) Processing helix chain 'bS' and resid 161 through 174 removed outlier: 3.927A pdb=" N TYRbS 165 " --> pdb=" O GLUbS 161 " (cutoff:3.500A) Processing helix chain 'bU' and resid 3 through 16 Processing helix chain 'bU' and resid 20 through 48 removed outlier: 4.802A pdb=" N GLUbU 35 " --> pdb=" O VALbU 31 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N ARGbU 36 " --> pdb=" O SERbU 32 " (cutoff:3.500A) Processing helix chain 'bU' and resid 49 through 64 Proline residue: bU 64 - end of helix Processing helix chain 'bU' and resid 77 through 102 Processing helix chain 'bU' and resid 104 through 111 Processing helix chain 'bU' and resid 114 through 123 Processing helix chain 'bU' and resid 125 through 145 removed outlier: 3.951A pdb=" N SERbU 142 " --> pdb=" O ASNbU 138 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEUbU 143 " --> pdb=" O VALbU 139 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N SERbU 145 " --> pdb=" O CYSbU 141 " (cutoff:3.500A) Processing helix chain 'bU' and resid 161 through 174 removed outlier: 4.098A pdb=" N TYRbU 165 " --> pdb=" O GLUbU 161 " (cutoff:3.500A) Processing helix chain 'bW' and resid 3 through 16 Processing helix chain 'bW' and resid 20 through 48 removed outlier: 4.698A pdb=" N GLUbW 35 " --> pdb=" O VALbW 31 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ARGbW 36 " --> pdb=" O SERbW 32 " (cutoff:3.500A) Processing helix chain 'bW' and resid 49 through 64 removed outlier: 3.554A pdb=" N GLNbW 54 " --> pdb=" O ARGbW 50 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALAbW 55 " --> pdb=" O ILEbW 51 " (cutoff:3.500A) Proline residue: bW 64 - end of helix Processing helix chain 'bW' and resid 77 through 102 Processing helix chain 'bW' and resid 104 through 111 Processing helix chain 'bW' and resid 114 through 123 Processing helix chain 'bW' and resid 125 through 145 removed outlier: 4.898A pdb=" N SERbW 145 " --> pdb=" O CYSbW 141 " (cutoff:3.500A) Processing helix chain 'bW' and resid 161 through 174 removed outlier: 3.830A pdb=" N TYRbW 165 " --> pdb=" O GLUbW 161 " (cutoff:3.500A) Processing helix chain 'cA' and resid 3 through 16 Processing helix chain 'cA' and resid 20 through 48 removed outlier: 4.245A pdb=" N GLUcA 35 " --> pdb=" O VALcA 31 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARGcA 36 " --> pdb=" O SERcA 32 " (cutoff:3.500A) Processing helix chain 'cA' and resid 49 through 64 Proline residue: cA 64 - end of helix Processing helix chain 'cA' and resid 77 through 102 Processing helix chain 'cA' and resid 104 through 111 Processing helix chain 'cA' and resid 114 through 123 Processing helix chain 'cA' and resid 125 through 145 removed outlier: 5.213A pdb=" N SERcA 145 " --> pdb=" O CYScA 141 " (cutoff:3.500A) Processing helix chain 'cA' and resid 161 through 174 Processing helix chain 'cC' and resid 3 through 16 Processing helix chain 'cC' and resid 20 through 48 removed outlier: 4.438A pdb=" N GLUcC 35 " --> pdb=" O VALcC 31 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N ARGcC 36 " --> pdb=" O SERcC 32 " (cutoff:3.500A) Processing helix chain 'cC' and resid 49 through 64 Proline residue: cC 64 - end of helix Processing helix chain 'cC' and resid 77 through 102 Processing helix chain 'cC' and resid 104 through 111 Processing helix chain 'cC' and resid 114 through 123 Processing helix chain 'cC' and resid 125 through 145 removed outlier: 5.296A pdb=" N SERcC 145 " --> pdb=" O CYScC 141 " (cutoff:3.500A) Processing helix chain 'cC' and resid 161 through 174 Processing helix chain 'cE' and resid 3 through 16 Processing helix chain 'cE' and resid 20 through 48 removed outlier: 4.813A pdb=" N GLUcE 35 " --> pdb=" O VALcE 31 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ARGcE 36 " --> pdb=" O SERcE 32 " (cutoff:3.500A) Processing helix chain 'cE' and resid 49 through 64 Proline residue: cE 64 - end of helix Processing helix chain 'cE' and resid 77 through 102 Processing helix chain 'cE' and resid 104 through 111 removed outlier: 3.630A pdb=" N GLUcE 109 " --> pdb=" O THRcE 105 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILEcE 110 " --> pdb=" O PROcE 106 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLYcE 111 " --> pdb=" O ILEcE 107 " (cutoff:3.500A) Processing helix chain 'cE' and resid 114 through 123 Processing helix chain 'cE' and resid 125 through 145 removed outlier: 5.219A pdb=" N SERcE 145 " --> pdb=" O CYScE 141 " (cutoff:3.500A) Processing helix chain 'cE' and resid 161 through 174 Processing helix chain 'cG' and resid 3 through 16 Processing helix chain 'cG' and resid 20 through 48 removed outlier: 4.523A pdb=" N GLUcG 35 " --> pdb=" O VALcG 31 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ARGcG 36 " --> pdb=" O SERcG 32 " (cutoff:3.500A) Processing helix chain 'cG' and resid 49 through 64 Proline residue: cG 64 - end of helix Processing helix chain 'cG' and resid 77 through 102 Processing helix chain 'cG' and resid 104 through 111 Processing helix chain 'cG' and resid 114 through 123 Processing helix chain 'cG' and resid 125 through 145 removed outlier: 4.948A pdb=" N SERcG 145 " --> pdb=" O CYScG 141 " (cutoff:3.500A) Processing helix chain 'cG' and resid 161 through 174 Processing helix chain 'cI' and resid 3 through 16 Processing helix chain 'cI' and resid 20 through 48 removed outlier: 4.881A pdb=" N GLUcI 35 " --> pdb=" O VALcI 31 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N ARGcI 36 " --> pdb=" O SERcI 32 " (cutoff:3.500A) Processing helix chain 'cI' and resid 49 through 64 Proline residue: cI 64 - end of helix Processing helix chain 'cI' and resid 77 through 102 Processing helix chain 'cI' and resid 104 through 111 Processing helix chain 'cI' and resid 114 through 123 Processing helix chain 'cI' and resid 125 through 145 removed outlier: 5.259A pdb=" N SERcI 145 " --> pdb=" O CYScI 141 " (cutoff:3.500A) Processing helix chain 'cI' and resid 161 through 174 Processing helix chain 'cK' and resid 3 through 16 Processing helix chain 'cK' and resid 20 through 48 removed outlier: 4.893A pdb=" N GLUcK 35 " --> pdb=" O VALcK 31 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N ARGcK 36 " --> pdb=" O SERcK 32 " (cutoff:3.500A) Processing helix chain 'cK' and resid 49 through 64 Proline residue: cK 64 - end of helix Processing helix chain 'cK' and resid 77 through 102 Processing helix chain 'cK' and resid 104 through 111 Processing helix chain 'cK' and resid 114 through 123 Processing helix chain 'cK' and resid 125 through 145 removed outlier: 5.321A pdb=" N SERcK 145 " --> pdb=" O CYScK 141 " (cutoff:3.500A) Processing helix chain 'cK' and resid 161 through 174 Processing helix chain 'dA' and resid 3 through 16 Processing helix chain 'dA' and resid 20 through 48 removed outlier: 4.981A pdb=" N GLUdA 35 " --> pdb=" O VALdA 31 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N ARGdA 36 " --> pdb=" O SERdA 32 " (cutoff:3.500A) Processing helix chain 'dA' and resid 49 through 64 Proline residue: dA 64 - end of helix Processing helix chain 'dA' and resid 77 through 102 Processing helix chain 'dA' and resid 104 through 111 Processing helix chain 'dA' and resid 114 through 123 Processing helix chain 'dA' and resid 125 through 145 removed outlier: 4.930A pdb=" N SERdA 145 " --> pdb=" O CYSdA 141 " (cutoff:3.500A) Processing helix chain 'dA' and resid 161 through 174 removed outlier: 3.737A pdb=" N VALdA 169 " --> pdb=" O TYRdA 165 " (cutoff:3.500A) Processing helix chain 'dE' and resid 3 through 16 removed outlier: 3.558A pdb=" N GLUdE 15 " --> pdb=" O ASNdE 11 " (cutoff:3.500A) Processing helix chain 'dE' and resid 20 through 48 removed outlier: 5.074A pdb=" N GLUdE 35 " --> pdb=" O VALdE 31 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N ARGdE 36 " --> pdb=" O SERdE 32 " (cutoff:3.500A) Processing helix chain 'dE' and resid 49 through 64 Proline residue: dE 64 - end of helix Processing helix chain 'dE' and resid 77 through 102 Processing helix chain 'dE' and resid 104 through 111 Processing helix chain 'dE' and resid 114 through 123 Processing helix chain 'dE' and resid 125 through 145 removed outlier: 4.852A pdb=" N SERdE 145 " --> pdb=" O CYSdE 141 " (cutoff:3.500A) Processing helix chain 'dE' and resid 161 through 174 removed outlier: 3.768A pdb=" N TYRdE 165 " --> pdb=" O GLUdE 161 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLNdE 174 " --> pdb=" O ILEdE 170 " (cutoff:3.500A) Processing helix chain 'dG' and resid 3 through 16 removed outlier: 3.947A pdb=" N GLUdG 15 " --> pdb=" O ASNdG 11 " (cutoff:3.500A) Processing helix chain 'dG' and resid 20 through 48 removed outlier: 4.922A pdb=" N GLUdG 35 " --> pdb=" O VALdG 31 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ARGdG 36 " --> pdb=" O SERdG 32 " (cutoff:3.500A) Processing helix chain 'dG' and resid 49 through 64 Proline residue: dG 64 - end of helix Processing helix chain 'dG' and resid 77 through 102 Processing helix chain 'dG' and resid 104 through 111 Processing helix chain 'dG' and resid 114 through 123 Processing helix chain 'dG' and resid 125 through 145 removed outlier: 5.224A pdb=" N SERdG 145 " --> pdb=" O CYSdG 141 " (cutoff:3.500A) Processing helix chain 'dG' and resid 161 through 174 removed outlier: 3.774A pdb=" N TYRdG 165 " --> pdb=" O GLUdG 161 " (cutoff:3.500A) Processing helix chain 'dI' and resid 3 through 16 removed outlier: 3.645A pdb=" N LYSdI 7 " --> pdb=" O SERdI 3 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLUdI 15 " --> pdb=" O ASNdI 11 " (cutoff:3.500A) Processing helix chain 'dI' and resid 20 through 48 removed outlier: 4.860A pdb=" N GLUdI 35 " --> pdb=" O VALdI 31 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ARGdI 36 " --> pdb=" O SERdI 32 " (cutoff:3.500A) Processing helix chain 'dI' and resid 49 through 64 Proline residue: dI 64 - end of helix Processing helix chain 'dI' and resid 77 through 102 removed outlier: 3.794A pdb=" N THRdI 83 " --> pdb=" O GLUdI 79 " (cutoff:3.500A) Processing helix chain 'dI' and resid 104 through 111 Processing helix chain 'dI' and resid 114 through 123 Processing helix chain 'dI' and resid 125 through 145 removed outlier: 5.022A pdb=" N SERdI 145 " --> pdb=" O CYSdI 141 " (cutoff:3.500A) Processing helix chain 'dI' and resid 161 through 174 removed outlier: 3.898A pdb=" N TYRdI 165 " --> pdb=" O GLUdI 161 " (cutoff:3.500A) Processing helix chain 'dK' and resid 3 through 16 Processing helix chain 'dK' and resid 20 through 48 removed outlier: 5.057A pdb=" N GLUdK 35 " --> pdb=" O VALdK 31 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N ARGdK 36 " --> pdb=" O SERdK 32 " (cutoff:3.500A) Processing helix chain 'dK' and resid 49 through 64 Proline residue: dK 64 - end of helix Processing helix chain 'dK' and resid 77 through 102 Processing helix chain 'dK' and resid 104 through 111 removed outlier: 3.776A pdb=" N GLYdK 111 " --> pdb=" O ILEdK 107 " (cutoff:3.500A) Processing helix chain 'dK' and resid 114 through 123 Processing helix chain 'dK' and resid 125 through 145 removed outlier: 5.004A pdb=" N SERdK 145 " --> pdb=" O CYSdK 141 " (cutoff:3.500A) Processing helix chain 'dK' and resid 161 through 174 removed outlier: 3.639A pdb=" N TYRdK 165 " --> pdb=" O GLUdK 161 " (cutoff:3.500A) Processing helix chain 'dO' and resid 3 through 16 Processing helix chain 'dO' and resid 20 through 48 removed outlier: 4.715A pdb=" N GLUdO 35 " --> pdb=" O VALdO 31 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N ARGdO 36 " --> pdb=" O SERdO 32 " (cutoff:3.500A) Processing helix chain 'dO' and resid 49 through 64 Proline residue: dO 64 - end of helix Processing helix chain 'dO' and resid 77 through 102 Processing helix chain 'dO' and resid 104 through 111 Processing helix chain 'dO' and resid 114 through 123 Processing helix chain 'dO' and resid 125 through 145 removed outlier: 5.094A pdb=" N SERdO 145 " --> pdb=" O CYSdO 141 " (cutoff:3.500A) Processing helix chain 'dO' and resid 161 through 174 Processing helix chain 'dQ' and resid 3 through 16 Processing helix chain 'dQ' and resid 20 through 48 removed outlier: 4.918A pdb=" N GLUdQ 35 " --> pdb=" O VALdQ 31 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N ARGdQ 36 " --> pdb=" O SERdQ 32 " (cutoff:3.500A) Processing helix chain 'dQ' and resid 49 through 64 Proline residue: dQ 64 - end of helix Processing helix chain 'dQ' and resid 77 through 102 removed outlier: 3.740A pdb=" N ALAdQ 82 " --> pdb=" O GLUdQ 78 " (cutoff:3.500A) Processing helix chain 'dQ' and resid 104 through 111 Processing helix chain 'dQ' and resid 114 through 123 Processing helix chain 'dQ' and resid 125 through 145 removed outlier: 3.572A pdb=" N SERdQ 142 " --> pdb=" O ASNdQ 138 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEUdQ 143 " --> pdb=" O VALdQ 139 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N SERdQ 145 " --> pdb=" O CYSdQ 141 " (cutoff:3.500A) Processing helix chain 'dQ' and resid 161 through 174 removed outlier: 3.658A pdb=" N TYRdQ 165 " --> pdb=" O GLUdQ 161 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VALdQ 169 " --> pdb=" O TYRdQ 165 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILEdQ 170 " --> pdb=" O PHEdQ 166 " (cutoff:3.500A) Processing helix chain 'eM' and resid 3 through 16 Processing helix chain 'eM' and resid 20 through 48 removed outlier: 4.794A pdb=" N GLUeM 35 " --> pdb=" O VALeM 31 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ARGeM 36 " --> pdb=" O SEReM 32 " (cutoff:3.500A) Processing helix chain 'eM' and resid 49 through 64 Proline residue: eM 64 - end of helix Processing helix chain 'eM' and resid 77 through 102 Processing helix chain 'eM' and resid 104 through 111 Processing helix chain 'eM' and resid 114 through 123 Processing helix chain 'eM' and resid 125 through 145 removed outlier: 4.866A pdb=" N SEReM 145 " --> pdb=" O CYSeM 141 " (cutoff:3.500A) Processing helix chain 'eM' and resid 161 through 174 removed outlier: 3.894A pdb=" N TYReM 165 " --> pdb=" O GLUeM 161 " (cutoff:3.500A) Processing helix chain 'eO' and resid 3 through 16 removed outlier: 3.654A pdb=" N GLUeO 15 " --> pdb=" O ASNeO 11 " (cutoff:3.500A) Processing helix chain 'eO' and resid 20 through 48 removed outlier: 3.741A pdb=" N ARGeO 26 " --> pdb=" O GLYeO 22 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLUeO 35 " --> pdb=" O VALeO 31 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N ARGeO 36 " --> pdb=" O SEReO 32 " (cutoff:3.500A) Processing helix chain 'eO' and resid 49 through 64 Proline residue: eO 64 - end of helix Processing helix chain 'eO' and resid 77 through 102 Processing helix chain 'eO' and resid 104 through 111 Processing helix chain 'eO' and resid 114 through 123 Processing helix chain 'eO' and resid 125 through 145 removed outlier: 4.852A pdb=" N SEReO 145 " --> pdb=" O CYSeO 141 " (cutoff:3.500A) Processing helix chain 'eO' and resid 161 through 174 removed outlier: 4.356A pdb=" N TYReO 165 " --> pdb=" O GLUeO 161 " (cutoff:3.500A) Processing helix chain 'eQ' and resid 3 through 16 Processing helix chain 'eQ' and resid 20 through 48 removed outlier: 4.943A pdb=" N GLUeQ 35 " --> pdb=" O VALeQ 31 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ARGeQ 36 " --> pdb=" O SEReQ 32 " (cutoff:3.500A) Processing helix chain 'eQ' and resid 49 through 64 Proline residue: eQ 64 - end of helix Processing helix chain 'eQ' and resid 77 through 102 Processing helix chain 'eQ' and resid 104 through 111 Processing helix chain 'eQ' and resid 114 through 123 Processing helix chain 'eQ' and resid 125 through 145 removed outlier: 4.915A pdb=" N SEReQ 145 " --> pdb=" O CYSeQ 141 " (cutoff:3.500A) Processing helix chain 'eQ' and resid 161 through 174 Processing helix chain 'eS' and resid 3 through 16 Processing helix chain 'eS' and resid 20 through 48 removed outlier: 4.590A pdb=" N GLUeS 35 " --> pdb=" O VALeS 31 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ARGeS 36 " --> pdb=" O SEReS 32 " (cutoff:3.500A) Processing helix chain 'eS' and resid 49 through 64 Proline residue: eS 64 - end of helix Processing helix chain 'eS' and resid 77 through 102 Processing helix chain 'eS' and resid 104 through 111 Processing helix chain 'eS' and resid 114 through 123 Processing helix chain 'eS' and resid 125 through 145 removed outlier: 4.834A pdb=" N SEReS 145 " --> pdb=" O CYSeS 141 " (cutoff:3.500A) Processing helix chain 'eS' and resid 161 through 174 removed outlier: 3.927A pdb=" N TYReS 165 " --> pdb=" O GLUeS 161 " (cutoff:3.500A) Processing helix chain 'eU' and resid 3 through 16 Processing helix chain 'eU' and resid 20 through 48 removed outlier: 4.802A pdb=" N GLUeU 35 " --> pdb=" O VALeU 31 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N ARGeU 36 " --> pdb=" O SEReU 32 " (cutoff:3.500A) Processing helix chain 'eU' and resid 49 through 64 Proline residue: eU 64 - end of helix Processing helix chain 'eU' and resid 77 through 102 Processing helix chain 'eU' and resid 104 through 111 Processing helix chain 'eU' and resid 114 through 123 Processing helix chain 'eU' and resid 125 through 145 removed outlier: 3.952A pdb=" N SEReU 142 " --> pdb=" O ASNeU 138 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEUeU 143 " --> pdb=" O VALeU 139 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N SEReU 145 " --> pdb=" O CYSeU 141 " (cutoff:3.500A) Processing helix chain 'eU' and resid 161 through 174 removed outlier: 4.097A pdb=" N TYReU 165 " --> pdb=" O GLUeU 161 " (cutoff:3.500A) Processing helix chain 'eW' and resid 3 through 16 Processing helix chain 'eW' and resid 20 through 48 removed outlier: 4.697A pdb=" N GLUeW 35 " --> pdb=" O VALeW 31 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ARGeW 36 " --> pdb=" O SEReW 32 " (cutoff:3.500A) Processing helix chain 'eW' and resid 49 through 64 removed outlier: 3.555A pdb=" N GLNeW 54 " --> pdb=" O ARGeW 50 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALAeW 55 " --> pdb=" O ILEeW 51 " (cutoff:3.500A) Proline residue: eW 64 - end of helix Processing helix chain 'eW' and resid 77 through 102 Processing helix chain 'eW' and resid 104 through 111 Processing helix chain 'eW' and resid 114 through 123 Processing helix chain 'eW' and resid 125 through 145 removed outlier: 4.898A pdb=" N SEReW 145 " --> pdb=" O CYSeW 141 " (cutoff:3.500A) Processing helix chain 'eW' and resid 161 through 174 removed outlier: 3.831A pdb=" N TYReW 165 " --> pdb=" O GLUeW 161 " (cutoff:3.500A) Processing helix chain 'fA' and resid 3 through 16 Processing helix chain 'fA' and resid 20 through 48 removed outlier: 4.243A pdb=" N GLUfA 35 " --> pdb=" O VALfA 31 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ARGfA 36 " --> pdb=" O SERfA 32 " (cutoff:3.500A) Processing helix chain 'fA' and resid 49 through 64 Proline residue: fA 64 - end of helix Processing helix chain 'fA' and resid 77 through 102 Processing helix chain 'fA' and resid 104 through 111 Processing helix chain 'fA' and resid 114 through 123 Processing helix chain 'fA' and resid 125 through 145 removed outlier: 5.211A pdb=" N SERfA 145 " --> pdb=" O CYSfA 141 " (cutoff:3.500A) Processing helix chain 'fA' and resid 161 through 174 Processing helix chain 'fC' and resid 3 through 16 Processing helix chain 'fC' and resid 20 through 48 removed outlier: 4.438A pdb=" N GLUfC 35 " --> pdb=" O VALfC 31 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N ARGfC 36 " --> pdb=" O SERfC 32 " (cutoff:3.500A) Processing helix chain 'fC' and resid 49 through 64 Proline residue: fC 64 - end of helix Processing helix chain 'fC' and resid 77 through 102 Processing helix chain 'fC' and resid 104 through 111 Processing helix chain 'fC' and resid 114 through 123 Processing helix chain 'fC' and resid 125 through 145 removed outlier: 5.294A pdb=" N SERfC 145 " --> pdb=" O CYSfC 141 " (cutoff:3.500A) Processing helix chain 'fC' and resid 161 through 174 Processing helix chain 'fE' and resid 3 through 16 Processing helix chain 'fE' and resid 20 through 48 removed outlier: 4.814A pdb=" N GLUfE 35 " --> pdb=" O VALfE 31 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ARGfE 36 " --> pdb=" O SERfE 32 " (cutoff:3.500A) Processing helix chain 'fE' and resid 49 through 64 Proline residue: fE 64 - end of helix Processing helix chain 'fE' and resid 77 through 102 Processing helix chain 'fE' and resid 104 through 111 removed outlier: 3.632A pdb=" N GLUfE 109 " --> pdb=" O THRfE 105 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILEfE 110 " --> pdb=" O PROfE 106 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLYfE 111 " --> pdb=" O ILEfE 107 " (cutoff:3.500A) Processing helix chain 'fE' and resid 114 through 123 Processing helix chain 'fE' and resid 125 through 145 removed outlier: 5.220A pdb=" N SERfE 145 " --> pdb=" O CYSfE 141 " (cutoff:3.500A) Processing helix chain 'fE' and resid 161 through 174 Processing helix chain 'fG' and resid 3 through 16 Processing helix chain 'fG' and resid 20 through 48 removed outlier: 4.523A pdb=" N GLUfG 35 " --> pdb=" O VALfG 31 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ARGfG 36 " --> pdb=" O SERfG 32 " (cutoff:3.500A) Processing helix chain 'fG' and resid 49 through 64 Proline residue: fG 64 - end of helix Processing helix chain 'fG' and resid 77 through 102 Processing helix chain 'fG' and resid 104 through 111 Processing helix chain 'fG' and resid 114 through 123 Processing helix chain 'fG' and resid 125 through 145 removed outlier: 4.948A pdb=" N SERfG 145 " --> pdb=" O CYSfG 141 " (cutoff:3.500A) Processing helix chain 'fG' and resid 161 through 174 Processing helix chain 'fI' and resid 3 through 16 Processing helix chain 'fI' and resid 20 through 48 removed outlier: 4.880A pdb=" N GLUfI 35 " --> pdb=" O VALfI 31 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N ARGfI 36 " --> pdb=" O SERfI 32 " (cutoff:3.500A) Processing helix chain 'fI' and resid 49 through 64 Proline residue: fI 64 - end of helix Processing helix chain 'fI' and resid 77 through 102 Processing helix chain 'fI' and resid 104 through 111 Processing helix chain 'fI' and resid 114 through 123 Processing helix chain 'fI' and resid 125 through 145 removed outlier: 5.260A pdb=" N SERfI 145 " --> pdb=" O CYSfI 141 " (cutoff:3.500A) Processing helix chain 'fI' and resid 161 through 174 Processing helix chain 'fK' and resid 3 through 16 Processing helix chain 'fK' and resid 20 through 48 removed outlier: 4.893A pdb=" N GLUfK 35 " --> pdb=" O VALfK 31 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ARGfK 36 " --> pdb=" O SERfK 32 " (cutoff:3.500A) Processing helix chain 'fK' and resid 49 through 64 Proline residue: fK 64 - end of helix Processing helix chain 'fK' and resid 77 through 102 Processing helix chain 'fK' and resid 104 through 111 Processing helix chain 'fK' and resid 114 through 123 Processing helix chain 'fK' and resid 125 through 145 removed outlier: 5.322A pdb=" N SERfK 145 " --> pdb=" O CYSfK 141 " (cutoff:3.500A) Processing helix chain 'fK' and resid 161 through 174 Processing helix chain 'aB' and resid 3 through 16 Processing helix chain 'aB' and resid 20 through 45 removed outlier: 3.852A pdb=" N LEUaB 36 " --> pdb=" O ALAaB 32 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ARGaB 39 " --> pdb=" O GLUaB 35 " (cutoff:3.500A) Processing helix chain 'aB' and resid 47 through 59 Processing helix chain 'aB' and resid 63 through 68 removed outlier: 3.617A pdb=" N ARGaB 67 " --> pdb=" O SERaB 63 " (cutoff:3.500A) Proline residue: aB 68 - end of helix No H-bonds generated for 'chain 'aB' and resid 63 through 68' Processing helix chain 'aB' and resid 77 through 102 removed outlier: 3.504A pdb=" N ILEaB 85 " --> pdb=" O TYRaB 81 " (cutoff:3.500A) Processing helix chain 'aB' and resid 104 through 111 Processing helix chain 'aB' and resid 114 through 123 Processing helix chain 'aB' and resid 125 through 145 Processing helix chain 'aB' and resid 161 through 174 removed outlier: 3.693A pdb=" N TYRaB 165 " --> pdb=" O GLUaB 161 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SERaB 174 " --> pdb=" O CYSaB 170 " (cutoff:3.500A) Processing helix chain 'aH' and resid 3 through 16 Processing helix chain 'aH' and resid 20 through 45 removed outlier: 4.515A pdb=" N GLUaH 35 " --> pdb=" O PHEaH 31 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N LEUaH 36 " --> pdb=" O ALAaH 32 " (cutoff:3.500A) Processing helix chain 'aH' and resid 47 through 59 Processing helix chain 'aH' and resid 63 through 68 Proline residue: aH 68 - end of helix Processing helix chain 'aH' and resid 77 through 102 Processing helix chain 'aH' and resid 104 through 111 Processing helix chain 'aH' and resid 114 through 123 Processing helix chain 'aH' and resid 125 through 145 Processing helix chain 'aH' and resid 161 through 174 Processing helix chain 'aJ' and resid 3 through 16 Processing helix chain 'aJ' and resid 20 through 45 removed outlier: 4.622A pdb=" N GLUaJ 35 " --> pdb=" O PHEaJ 31 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N LEUaJ 36 " --> pdb=" O ALAaJ 32 " (cutoff:3.500A) Processing helix chain 'aJ' and resid 47 through 59 Processing helix chain 'aJ' and resid 63 through 68 Proline residue: aJ 68 - end of helix Processing helix chain 'aJ' and resid 77 through 102 Processing helix chain 'aJ' and resid 104 through 111 Processing helix chain 'aJ' and resid 114 through 123 Processing helix chain 'aJ' and resid 125 through 145 Processing helix chain 'aJ' and resid 161 through 174 removed outlier: 4.080A pdb=" N TYRaJ 165 " --> pdb=" O GLUaJ 161 " (cutoff:3.500A) Processing helix chain 'aP' and resid 3 through 16 removed outlier: 3.538A pdb=" N GLNaP 15 " --> pdb=" O ALAaP 11 " (cutoff:3.500A) Processing helix chain 'aP' and resid 20 through 45 removed outlier: 4.617A pdb=" N GLUaP 35 " --> pdb=" O PHEaP 31 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N LEUaP 36 " --> pdb=" O ALAaP 32 " (cutoff:3.500A) Processing helix chain 'aP' and resid 47 through 59 Processing helix chain 'aP' and resid 63 through 68 removed outlier: 3.529A pdb=" N ARGaP 67 " --> pdb=" O SERaP 63 " (cutoff:3.500A) Proline residue: aP 68 - end of helix No H-bonds generated for 'chain 'aP' and resid 63 through 68' Processing helix chain 'aP' and resid 77 through 102 Processing helix chain 'aP' and resid 104 through 111 Processing helix chain 'aP' and resid 114 through 123 Processing helix chain 'aP' and resid 125 through 145 removed outlier: 3.528A pdb=" N THRaP 129 " --> pdb=" O PROaP 125 " (cutoff:3.500A) Processing helix chain 'aP' and resid 161 through 174 removed outlier: 3.778A pdb=" N TYRaP 165 " --> pdb=" O GLUaP 161 " (cutoff:3.500A) Processing helix chain 'bN' and resid 3 through 16 Processing helix chain 'bN' and resid 20 through 45 removed outlier: 4.515A pdb=" N GLUbN 35 " --> pdb=" O PHEbN 31 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N LEUbN 36 " --> pdb=" O ALAbN 32 " (cutoff:3.500A) Processing helix chain 'bN' and resid 47 through 59 Processing helix chain 'bN' and resid 63 through 68 removed outlier: 3.613A pdb=" N ARGbN 67 " --> pdb=" O SERbN 63 " (cutoff:3.500A) Proline residue: bN 68 - end of helix No H-bonds generated for 'chain 'bN' and resid 63 through 68' Processing helix chain 'bN' and resid 77 through 102 Processing helix chain 'bN' and resid 104 through 111 Processing helix chain 'bN' and resid 114 through 123 Processing helix chain 'bN' and resid 125 through 145 Processing helix chain 'bN' and resid 161 through 174 removed outlier: 3.686A pdb=" N TYRbN 165 " --> pdb=" O GLUbN 161 " (cutoff:3.500A) Processing helix chain 'bP' and resid 3 through 16 Processing helix chain 'bP' and resid 20 through 45 removed outlier: 4.396A pdb=" N GLUbP 35 " --> pdb=" O PHEbP 31 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N LEUbP 36 " --> pdb=" O ALAbP 32 " (cutoff:3.500A) Processing helix chain 'bP' and resid 47 through 59 Processing helix chain 'bP' and resid 63 through 68 Proline residue: bP 68 - end of helix Processing helix chain 'bP' and resid 77 through 102 Processing helix chain 'bP' and resid 104 through 111 Processing helix chain 'bP' and resid 114 through 123 Processing helix chain 'bP' and resid 125 through 145 Processing helix chain 'bP' and resid 161 through 174 removed outlier: 3.910A pdb=" N TYRbP 165 " --> pdb=" O GLUbP 161 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYRbP 168 " --> pdb=" O ILEbP 164 " (cutoff:3.500A) Processing helix chain 'bR' and resid 3 through 16 removed outlier: 3.745A pdb=" N GLNbR 15 " --> pdb=" O ALAbR 11 " (cutoff:3.500A) Processing helix chain 'bR' and resid 20 through 45 removed outlier: 4.357A pdb=" N GLUbR 35 " --> pdb=" O PHEbR 31 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N LEUbR 36 " --> pdb=" O ALAbR 32 " (cutoff:3.500A) Processing helix chain 'bR' and resid 47 through 59 Processing helix chain 'bR' and resid 63 through 68 Proline residue: bR 68 - end of helix Processing helix chain 'bR' and resid 77 through 102 Processing helix chain 'bR' and resid 104 through 111 Processing helix chain 'bR' and resid 114 through 123 removed outlier: 3.620A pdb=" N THRbR 118 " --> pdb=" O GLYbR 114 " (cutoff:3.500A) Processing helix chain 'bR' and resid 125 through 145 Processing helix chain 'bR' and resid 161 through 174 removed outlier: 3.809A pdb=" N TYRbR 165 " --> pdb=" O GLUbR 161 " (cutoff:3.500A) Processing helix chain 'bT' and resid 3 through 16 Processing helix chain 'bT' and resid 20 through 45 removed outlier: 4.461A pdb=" N GLUbT 35 " --> pdb=" O PHEbT 31 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEUbT 36 " --> pdb=" O ALAbT 32 " (cutoff:3.500A) Processing helix chain 'bT' and resid 47 through 59 Processing helix chain 'bT' and resid 63 through 68 Proline residue: bT 68 - end of helix Processing helix chain 'bT' and resid 77 through 102 Processing helix chain 'bT' and resid 104 through 111 Processing helix chain 'bT' and resid 114 through 123 Processing helix chain 'bT' and resid 125 through 145 Processing helix chain 'bT' and resid 161 through 174 removed outlier: 4.180A pdb=" N TYRbT 165 " --> pdb=" O GLUbT 161 " (cutoff:3.500A) Processing helix chain 'bV' and resid 3 through 16 Processing helix chain 'bV' and resid 20 through 45 removed outlier: 4.101A pdb=" N GLUbV 35 " --> pdb=" O PHEbV 31 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEUbV 36 " --> pdb=" O ALAbV 32 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARGbV 39 " --> pdb=" O GLUbV 35 " (cutoff:3.500A) Processing helix chain 'bV' and resid 47 through 59 Processing helix chain 'bV' and resid 63 through 68 Proline residue: bV 68 - end of helix Processing helix chain 'bV' and resid 77 through 102 Processing helix chain 'bV' and resid 104 through 111 Processing helix chain 'bV' and resid 114 through 123 Processing helix chain 'bV' and resid 125 through 145 Processing helix chain 'bV' and resid 161 through 174 removed outlier: 4.400A pdb=" N TYRbV 165 " --> pdb=" O GLUbV 161 " (cutoff:3.500A) Processing helix chain 'cB' and resid 3 through 16 Processing helix chain 'cB' and resid 20 through 45 removed outlier: 3.887A pdb=" N GLUcB 35 " --> pdb=" O PHEcB 31 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEUcB 36 " --> pdb=" O ALAcB 32 " (cutoff:3.500A) Processing helix chain 'cB' and resid 47 through 59 Processing helix chain 'cB' and resid 63 through 68 Proline residue: cB 68 - end of helix Processing helix chain 'cB' and resid 77 through 102 Processing helix chain 'cB' and resid 104 through 111 Processing helix chain 'cB' and resid 114 through 123 Processing helix chain 'cB' and resid 125 through 145 Processing helix chain 'cB' and resid 161 through 174 Processing helix chain 'cH' and resid 3 through 16 Processing helix chain 'cH' and resid 20 through 45 removed outlier: 4.212A pdb=" N LEUcH 36 " --> pdb=" O ALAcH 32 " (cutoff:3.500A) Processing helix chain 'cH' and resid 47 through 59 Processing helix chain 'cH' and resid 63 through 68 Proline residue: cH 68 - end of helix Processing helix chain 'cH' and resid 77 through 102 Processing helix chain 'cH' and resid 104 through 111 Processing helix chain 'cH' and resid 114 through 123 Processing helix chain 'cH' and resid 125 through 145 Processing helix chain 'cH' and resid 161 through 174 Processing helix chain 'cJ' and resid 3 through 16 Processing helix chain 'cJ' and resid 20 through 45 removed outlier: 4.382A pdb=" N GLUcJ 35 " --> pdb=" O PHEcJ 31 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N LEUcJ 36 " --> pdb=" O ALAcJ 32 " (cutoff:3.500A) Processing helix chain 'cJ' and resid 47 through 59 Processing helix chain 'cJ' and resid 63 through 68 Proline residue: cJ 68 - end of helix Processing helix chain 'cJ' and resid 77 through 102 Processing helix chain 'cJ' and resid 104 through 111 Processing helix chain 'cJ' and resid 114 through 123 Processing helix chain 'cJ' and resid 125 through 145 Processing helix chain 'cJ' and resid 161 through 174 removed outlier: 4.006A pdb=" N SERcJ 174 " --> pdb=" O CYScJ 170 " (cutoff:3.500A) Processing helix chain 'dB' and resid 3 through 16 Processing helix chain 'dB' and resid 20 through 45 removed outlier: 3.853A pdb=" N LEUdB 36 " --> pdb=" O ALAdB 32 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ARGdB 39 " --> pdb=" O GLUdB 35 " (cutoff:3.500A) Processing helix chain 'dB' and resid 47 through 59 Processing helix chain 'dB' and resid 63 through 68 removed outlier: 3.615A pdb=" N ARGdB 67 " --> pdb=" O SERdB 63 " (cutoff:3.500A) Proline residue: dB 68 - end of helix No H-bonds generated for 'chain 'dB' and resid 63 through 68' Processing helix chain 'dB' and resid 77 through 102 removed outlier: 3.504A pdb=" N ILEdB 85 " --> pdb=" O TYRdB 81 " (cutoff:3.500A) Processing helix chain 'dB' and resid 104 through 111 Processing helix chain 'dB' and resid 114 through 123 Processing helix chain 'dB' and resid 125 through 145 Processing helix chain 'dB' and resid 161 through 174 removed outlier: 3.693A pdb=" N TYRdB 165 " --> pdb=" O GLUdB 161 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N SERdB 174 " --> pdb=" O CYSdB 170 " (cutoff:3.500A) Processing helix chain 'dH' and resid 3 through 16 Processing helix chain 'dH' and resid 20 through 45 removed outlier: 4.514A pdb=" N GLUdH 35 " --> pdb=" O PHEdH 31 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N LEUdH 36 " --> pdb=" O ALAdH 32 " (cutoff:3.500A) Processing helix chain 'dH' and resid 47 through 59 Processing helix chain 'dH' and resid 63 through 68 Proline residue: dH 68 - end of helix Processing helix chain 'dH' and resid 77 through 102 Processing helix chain 'dH' and resid 104 through 111 Processing helix chain 'dH' and resid 114 through 123 Processing helix chain 'dH' and resid 125 through 145 Processing helix chain 'dH' and resid 161 through 174 Processing helix chain 'dJ' and resid 3 through 16 Processing helix chain 'dJ' and resid 20 through 45 removed outlier: 4.622A pdb=" N GLUdJ 35 " --> pdb=" O PHEdJ 31 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N LEUdJ 36 " --> pdb=" O ALAdJ 32 " (cutoff:3.500A) Processing helix chain 'dJ' and resid 47 through 59 Processing helix chain 'dJ' and resid 63 through 68 Proline residue: dJ 68 - end of helix Processing helix chain 'dJ' and resid 77 through 102 Processing helix chain 'dJ' and resid 104 through 111 Processing helix chain 'dJ' and resid 114 through 123 Processing helix chain 'dJ' and resid 125 through 145 Processing helix chain 'dJ' and resid 161 through 174 removed outlier: 4.080A pdb=" N TYRdJ 165 " --> pdb=" O GLUdJ 161 " (cutoff:3.500A) Processing helix chain 'dP' and resid 3 through 16 removed outlier: 3.538A pdb=" N GLNdP 15 " --> pdb=" O ALAdP 11 " (cutoff:3.500A) Processing helix chain 'dP' and resid 20 through 45 removed outlier: 4.617A pdb=" N GLUdP 35 " --> pdb=" O PHEdP 31 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N LEUdP 36 " --> pdb=" O ALAdP 32 " (cutoff:3.500A) Processing helix chain 'dP' and resid 47 through 59 Processing helix chain 'dP' and resid 63 through 68 removed outlier: 3.529A pdb=" N ARGdP 67 " --> pdb=" O SERdP 63 " (cutoff:3.500A) Proline residue: dP 68 - end of helix No H-bonds generated for 'chain 'dP' and resid 63 through 68' Processing helix chain 'dP' and resid 77 through 102 Processing helix chain 'dP' and resid 104 through 111 Processing helix chain 'dP' and resid 114 through 123 Processing helix chain 'dP' and resid 125 through 145 removed outlier: 3.529A pdb=" N THRdP 129 " --> pdb=" O PROdP 125 " (cutoff:3.500A) Processing helix chain 'dP' and resid 161 through 174 removed outlier: 3.778A pdb=" N TYRdP 165 " --> pdb=" O GLUdP 161 " (cutoff:3.500A) Processing helix chain 'eN' and resid 3 through 16 Processing helix chain 'eN' and resid 20 through 45 removed outlier: 4.515A pdb=" N GLUeN 35 " --> pdb=" O PHEeN 31 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N LEUeN 36 " --> pdb=" O ALAeN 32 " (cutoff:3.500A) Processing helix chain 'eN' and resid 47 through 59 Processing helix chain 'eN' and resid 63 through 68 removed outlier: 3.612A pdb=" N ARGeN 67 " --> pdb=" O SEReN 63 " (cutoff:3.500A) Proline residue: eN 68 - end of helix No H-bonds generated for 'chain 'eN' and resid 63 through 68' Processing helix chain 'eN' and resid 77 through 102 Processing helix chain 'eN' and resid 104 through 111 Processing helix chain 'eN' and resid 114 through 123 Processing helix chain 'eN' and resid 125 through 145 Processing helix chain 'eN' and resid 161 through 174 removed outlier: 3.686A pdb=" N TYReN 165 " --> pdb=" O GLUeN 161 " (cutoff:3.500A) Processing helix chain 'eP' and resid 3 through 16 Processing helix chain 'eP' and resid 20 through 45 removed outlier: 4.395A pdb=" N GLUeP 35 " --> pdb=" O PHEeP 31 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N LEUeP 36 " --> pdb=" O ALAeP 32 " (cutoff:3.500A) Processing helix chain 'eP' and resid 47 through 59 Processing helix chain 'eP' and resid 63 through 68 Proline residue: eP 68 - end of helix Processing helix chain 'eP' and resid 77 through 102 Processing helix chain 'eP' and resid 104 through 111 Processing helix chain 'eP' and resid 114 through 123 Processing helix chain 'eP' and resid 125 through 145 Processing helix chain 'eP' and resid 161 through 174 removed outlier: 3.911A pdb=" N TYReP 165 " --> pdb=" O GLUeP 161 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYReP 168 " --> pdb=" O ILEeP 164 " (cutoff:3.500A) Processing helix chain 'eR' and resid 3 through 16 removed outlier: 3.745A pdb=" N GLNeR 15 " --> pdb=" O ALAeR 11 " (cutoff:3.500A) Processing helix chain 'eR' and resid 20 through 45 removed outlier: 4.358A pdb=" N GLUeR 35 " --> pdb=" O PHEeR 31 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N LEUeR 36 " --> pdb=" O ALAeR 32 " (cutoff:3.500A) Processing helix chain 'eR' and resid 47 through 59 Processing helix chain 'eR' and resid 63 through 68 Proline residue: eR 68 - end of helix Processing helix chain 'eR' and resid 77 through 102 Processing helix chain 'eR' and resid 104 through 111 Processing helix chain 'eR' and resid 114 through 123 removed outlier: 3.621A pdb=" N THReR 118 " --> pdb=" O GLYeR 114 " (cutoff:3.500A) Processing helix chain 'eR' and resid 125 through 145 Processing helix chain 'eR' and resid 161 through 174 removed outlier: 3.809A pdb=" N TYReR 165 " --> pdb=" O GLUeR 161 " (cutoff:3.500A) Processing helix chain 'eT' and resid 3 through 16 Processing helix chain 'eT' and resid 20 through 45 removed outlier: 4.461A pdb=" N GLUeT 35 " --> pdb=" O PHEeT 31 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N LEUeT 36 " --> pdb=" O ALAeT 32 " (cutoff:3.500A) Processing helix chain 'eT' and resid 47 through 59 Processing helix chain 'eT' and resid 63 through 68 Proline residue: eT 68 - end of helix Processing helix chain 'eT' and resid 77 through 102 Processing helix chain 'eT' and resid 104 through 111 Processing helix chain 'eT' and resid 114 through 123 Processing helix chain 'eT' and resid 125 through 145 Processing helix chain 'eT' and resid 161 through 174 removed outlier: 4.179A pdb=" N TYReT 165 " --> pdb=" O GLUeT 161 " (cutoff:3.500A) Processing helix chain 'eV' and resid 3 through 16 Processing helix chain 'eV' and resid 20 through 45 removed outlier: 4.101A pdb=" N GLUeV 35 " --> pdb=" O PHEeV 31 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N LEUeV 36 " --> pdb=" O ALAeV 32 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARGeV 39 " --> pdb=" O GLUeV 35 " (cutoff:3.500A) Processing helix chain 'eV' and resid 47 through 59 Processing helix chain 'eV' and resid 63 through 68 Proline residue: eV 68 - end of helix Processing helix chain 'eV' and resid 77 through 102 Processing helix chain 'eV' and resid 104 through 111 Processing helix chain 'eV' and resid 114 through 123 Processing helix chain 'eV' and resid 125 through 145 Processing helix chain 'eV' and resid 161 through 174 removed outlier: 4.400A pdb=" N TYReV 165 " --> pdb=" O GLUeV 161 " (cutoff:3.500A) Processing helix chain 'fB' and resid 3 through 16 Processing helix chain 'fB' and resid 20 through 45 removed outlier: 3.887A pdb=" N GLUfB 35 " --> pdb=" O PHEfB 31 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEUfB 36 " --> pdb=" O ALAfB 32 " (cutoff:3.500A) Processing helix chain 'fB' and resid 47 through 59 Processing helix chain 'fB' and resid 63 through 68 Proline residue: fB 68 - end of helix Processing helix chain 'fB' and resid 77 through 102 Processing helix chain 'fB' and resid 104 through 111 Processing helix chain 'fB' and resid 114 through 123 Processing helix chain 'fB' and resid 125 through 145 Processing helix chain 'fB' and resid 161 through 174 Processing helix chain 'fH' and resid 3 through 16 Processing helix chain 'fH' and resid 20 through 45 removed outlier: 4.212A pdb=" N LEUfH 36 " --> pdb=" O ALAfH 32 " (cutoff:3.500A) Processing helix chain 'fH' and resid 47 through 59 Processing helix chain 'fH' and resid 63 through 68 Proline residue: fH 68 - end of helix Processing helix chain 'fH' and resid 77 through 102 Processing helix chain 'fH' and resid 104 through 111 Processing helix chain 'fH' and resid 114 through 123 Processing helix chain 'fH' and resid 125 through 145 Processing helix chain 'fH' and resid 161 through 174 Processing helix chain 'fJ' and resid 3 through 16 Processing helix chain 'fJ' and resid 20 through 45 removed outlier: 4.381A pdb=" N GLUfJ 35 " --> pdb=" O PHEfJ 31 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N LEUfJ 36 " --> pdb=" O ALAfJ 32 " (cutoff:3.500A) Processing helix chain 'fJ' and resid 47 through 59 Processing helix chain 'fJ' and resid 63 through 68 Proline residue: fJ 68 - end of helix Processing helix chain 'fJ' and resid 77 through 102 Processing helix chain 'fJ' and resid 104 through 111 Processing helix chain 'fJ' and resid 114 through 123 Processing helix chain 'fJ' and resid 125 through 145 Processing helix chain 'fJ' and resid 161 through 174 removed outlier: 4.006A pdb=" N SERfJ 174 " --> pdb=" O CYSfJ 170 " (cutoff:3.500A) Processing helix chain 'aL' and resid 3 through 16 Processing helix chain 'aL' and resid 20 through 48 removed outlier: 4.667A pdb=" N GLUaL 35 " --> pdb=" O PHEaL 31 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N LEUaL 36 " --> pdb=" O ALAaL 32 " (cutoff:3.500A) Processing helix chain 'aL' and resid 49 through 59 Processing helix chain 'aL' and resid 63 through 68 Proline residue: aL 68 - end of helix Processing helix chain 'aL' and resid 77 through 102 Processing helix chain 'aL' and resid 104 through 110 Processing helix chain 'aL' and resid 114 through 123 Processing helix chain 'aL' and resid 125 through 145 Processing helix chain 'aL' and resid 161 through 174 removed outlier: 3.715A pdb=" N TYRaL 165 " --> pdb=" O GLUaL 161 " (cutoff:3.500A) Processing helix chain 'aN' and resid 3 through 16 Processing helix chain 'aN' and resid 20 through 48 removed outlier: 4.590A pdb=" N GLUaN 35 " --> pdb=" O PHEaN 31 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N LEUaN 36 " --> pdb=" O ALAaN 32 " (cutoff:3.500A) Processing helix chain 'aN' and resid 49 through 59 Processing helix chain 'aN' and resid 63 through 68 Proline residue: aN 68 - end of helix Processing helix chain 'aN' and resid 77 through 102 Processing helix chain 'aN' and resid 104 through 110 Processing helix chain 'aN' and resid 114 through 123 Processing helix chain 'aN' and resid 125 through 145 Processing helix chain 'aN' and resid 161 through 174 removed outlier: 3.662A pdb=" N TYRaN 165 " --> pdb=" O GLUaN 161 " (cutoff:3.500A) Processing helix chain 'bX' and resid 3 through 16 Processing helix chain 'bX' and resid 20 through 48 removed outlier: 4.527A pdb=" N GLUbX 35 " --> pdb=" O PHEbX 31 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N LEUbX 36 " --> pdb=" O ALAbX 32 " (cutoff:3.500A) Processing helix chain 'bX' and resid 49 through 59 Processing helix chain 'bX' and resid 63 through 68 Proline residue: bX 68 - end of helix Processing helix chain 'bX' and resid 77 through 102 Processing helix chain 'bX' and resid 104 through 110 Processing helix chain 'bX' and resid 114 through 123 Processing helix chain 'bX' and resid 125 through 145 Processing helix chain 'bX' and resid 161 through 174 removed outlier: 3.631A pdb=" N TYRbX 165 " --> pdb=" O GLUbX 161 " (cutoff:3.500A) Processing helix chain 'cD' and resid 3 through 16 Processing helix chain 'cD' and resid 20 through 48 removed outlier: 4.807A pdb=" N GLUcD 35 " --> pdb=" O PHEcD 31 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N LEUcD 36 " --> pdb=" O ALAcD 32 " (cutoff:3.500A) Processing helix chain 'cD' and resid 49 through 59 Processing helix chain 'cD' and resid 63 through 68 Proline residue: cD 68 - end of helix Processing helix chain 'cD' and resid 77 through 102 Processing helix chain 'cD' and resid 104 through 110 removed outlier: 3.638A pdb=" N ASPcD 108 " --> pdb=" O PROcD 104 " (cutoff:3.500A) Processing helix chain 'cD' and resid 114 through 123 Processing helix chain 'cD' and resid 125 through 145 Processing helix chain 'cD' and resid 161 through 174 removed outlier: 3.687A pdb=" N TYRcD 165 " --> pdb=" O GLUcD 161 " (cutoff:3.500A) Processing helix chain 'cF' and resid 3 through 16 Processing helix chain 'cF' and resid 20 through 48 removed outlier: 4.703A pdb=" N GLUcF 35 " --> pdb=" O PHEcF 31 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N LEUcF 36 " --> pdb=" O ALAcF 32 " (cutoff:3.500A) Processing helix chain 'cF' and resid 49 through 59 Processing helix chain 'cF' and resid 63 through 68 Proline residue: cF 68 - end of helix Processing helix chain 'cF' and resid 77 through 102 Processing helix chain 'cF' and resid 104 through 110 Processing helix chain 'cF' and resid 114 through 123 Processing helix chain 'cF' and resid 125 through 145 Processing helix chain 'cF' and resid 161 through 174 Processing helix chain 'cL' and resid 3 through 16 Processing helix chain 'cL' and resid 20 through 48 removed outlier: 4.135A pdb=" N GLUcL 35 " --> pdb=" O PHEcL 31 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LEUcL 36 " --> pdb=" O ALAcL 32 " (cutoff:3.500A) Processing helix chain 'cL' and resid 49 through 59 Processing helix chain 'cL' and resid 63 through 68 Proline residue: cL 68 - end of helix Processing helix chain 'cL' and resid 77 through 102 removed outlier: 3.547A pdb=" N LEUcL 88 " --> pdb=" O CYScL 84 " (cutoff:3.500A) Processing helix chain 'cL' and resid 104 through 110 Processing helix chain 'cL' and resid 114 through 123 Processing helix chain 'cL' and resid 125 through 145 Processing helix chain 'cL' and resid 161 through 174 Processing helix chain 'dL' and resid 3 through 16 Processing helix chain 'dL' and resid 20 through 48 removed outlier: 4.668A pdb=" N GLUdL 35 " --> pdb=" O PHEdL 31 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N LEUdL 36 " --> pdb=" O ALAdL 32 " (cutoff:3.500A) Processing helix chain 'dL' and resid 49 through 59 Processing helix chain 'dL' and resid 63 through 68 Proline residue: dL 68 - end of helix Processing helix chain 'dL' and resid 77 through 102 Processing helix chain 'dL' and resid 104 through 110 Processing helix chain 'dL' and resid 114 through 123 Processing helix chain 'dL' and resid 125 through 145 Processing helix chain 'dL' and resid 161 through 174 removed outlier: 3.715A pdb=" N TYRdL 165 " --> pdb=" O GLUdL 161 " (cutoff:3.500A) Processing helix chain 'dN' and resid 3 through 16 Processing helix chain 'dN' and resid 20 through 48 removed outlier: 4.591A pdb=" N GLUdN 35 " --> pdb=" O PHEdN 31 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LEUdN 36 " --> pdb=" O ALAdN 32 " (cutoff:3.500A) Processing helix chain 'dN' and resid 49 through 59 Processing helix chain 'dN' and resid 63 through 68 Proline residue: dN 68 - end of helix Processing helix chain 'dN' and resid 77 through 102 Processing helix chain 'dN' and resid 104 through 110 Processing helix chain 'dN' and resid 114 through 123 Processing helix chain 'dN' and resid 125 through 145 Processing helix chain 'dN' and resid 161 through 174 removed outlier: 3.662A pdb=" N TYRdN 165 " --> pdb=" O GLUdN 161 " (cutoff:3.500A) Processing helix chain 'eX' and resid 3 through 16 Processing helix chain 'eX' and resid 20 through 48 removed outlier: 4.526A pdb=" N GLUeX 35 " --> pdb=" O PHEeX 31 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N LEUeX 36 " --> pdb=" O ALAeX 32 " (cutoff:3.500A) Processing helix chain 'eX' and resid 49 through 59 Processing helix chain 'eX' and resid 63 through 68 Proline residue: eX 68 - end of helix Processing helix chain 'eX' and resid 77 through 102 Processing helix chain 'eX' and resid 104 through 110 Processing helix chain 'eX' and resid 114 through 123 Processing helix chain 'eX' and resid 125 through 145 Processing helix chain 'eX' and resid 161 through 174 removed outlier: 3.631A pdb=" N TYReX 165 " --> pdb=" O GLUeX 161 " (cutoff:3.500A) Processing helix chain 'fD' and resid 3 through 16 Processing helix chain 'fD' and resid 20 through 48 removed outlier: 4.808A pdb=" N GLUfD 35 " --> pdb=" O PHEfD 31 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N LEUfD 36 " --> pdb=" O ALAfD 32 " (cutoff:3.500A) Processing helix chain 'fD' and resid 49 through 59 Processing helix chain 'fD' and resid 63 through 68 Proline residue: fD 68 - end of helix Processing helix chain 'fD' and resid 77 through 102 Processing helix chain 'fD' and resid 104 through 110 removed outlier: 3.639A pdb=" N ASPfD 108 " --> pdb=" O PROfD 104 " (cutoff:3.500A) Processing helix chain 'fD' and resid 114 through 123 Processing helix chain 'fD' and resid 125 through 145 Processing helix chain 'fD' and resid 161 through 174 removed outlier: 3.688A pdb=" N TYRfD 165 " --> pdb=" O GLUfD 161 " (cutoff:3.500A) Processing helix chain 'fF' and resid 3 through 16 Processing helix chain 'fF' and resid 20 through 48 removed outlier: 4.704A pdb=" N GLUfF 35 " --> pdb=" O PHEfF 31 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N LEUfF 36 " --> pdb=" O ALAfF 32 " (cutoff:3.500A) Processing helix chain 'fF' and resid 49 through 59 Processing helix chain 'fF' and resid 63 through 68 Proline residue: fF 68 - end of helix Processing helix chain 'fF' and resid 77 through 102 Processing helix chain 'fF' and resid 104 through 110 Processing helix chain 'fF' and resid 114 through 123 Processing helix chain 'fF' and resid 125 through 145 Processing helix chain 'fF' and resid 161 through 174 Processing helix chain 'fL' and resid 3 through 16 Processing helix chain 'fL' and resid 20 through 48 removed outlier: 4.136A pdb=" N GLUfL 35 " --> pdb=" O PHEfL 31 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEUfL 36 " --> pdb=" O ALAfL 32 " (cutoff:3.500A) Processing helix chain 'fL' and resid 49 through 59 Processing helix chain 'fL' and resid 63 through 68 Proline residue: fL 68 - end of helix Processing helix chain 'fL' and resid 77 through 102 removed outlier: 3.546A pdb=" N LEUfL 88 " --> pdb=" O CYSfL 84 " (cutoff:3.500A) Processing helix chain 'fL' and resid 104 through 110 Processing helix chain 'fL' and resid 114 through 123 Processing helix chain 'fL' and resid 125 through 145 Processing helix chain 'fL' and resid 161 through 174 Processing helix chain 'aC' and resid 3 through 15 removed outlier: 4.097A pdb=" N ASNaC 10 " --> pdb=" O LYSaC 6 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAaC 11 " --> pdb=" O SERaC 7 " (cutoff:3.500A) Processing helix chain 'aC' and resid 19 through 47 removed outlier: 3.557A pdb=" N SERaC 31 " --> pdb=" O LYSaC 27 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N GLUaC 34 " --> pdb=" O VALaC 30 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N ARGaC 35 " --> pdb=" O SERaC 31 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARGaC 36 " --> pdb=" O THRaC 32 " (cutoff:3.500A) Processing helix chain 'aC' and resid 48 through 63 Proline residue: aC 63 - end of helix Processing helix chain 'aC' and resid 74 through 99 Processing helix chain 'aC' and resid 101 through 108 Processing helix chain 'aC' and resid 111 through 120 Processing helix chain 'aC' and resid 122 through 141 removed outlier: 3.995A pdb=" N VALaC 126 " --> pdb=" O PROaC 122 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALAaC 127 " --> pdb=" O ILEaC 123 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASNaC 135 " --> pdb=" O ARGaC 131 " (cutoff:3.500A) Processing helix chain 'aC' and resid 143 through 161 removed outlier: 4.242A pdb=" N SERaC 151 " --> pdb=" O ALAaC 147 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRaC 152 " --> pdb=" O GLUaC 148 " (cutoff:3.500A) Processing helix chain 'dC' and resid 3 through 15 removed outlier: 4.098A pdb=" N ASNdC 10 " --> pdb=" O LYSdC 6 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALAdC 11 " --> pdb=" O SERdC 7 " (cutoff:3.500A) Processing helix chain 'dC' and resid 19 through 47 removed outlier: 3.557A pdb=" N SERdC 31 " --> pdb=" O LYSdC 27 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLUdC 34 " --> pdb=" O VALdC 30 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ARGdC 35 " --> pdb=" O SERdC 31 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARGdC 36 " --> pdb=" O THRdC 32 " (cutoff:3.500A) Processing helix chain 'dC' and resid 48 through 63 Proline residue: dC 63 - end of helix Processing helix chain 'dC' and resid 74 through 99 Processing helix chain 'dC' and resid 101 through 108 Processing helix chain 'dC' and resid 111 through 120 Processing helix chain 'dC' and resid 122 through 141 removed outlier: 3.995A pdb=" N VALdC 126 " --> pdb=" O PROdC 122 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALAdC 127 " --> pdb=" O ILEdC 123 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNdC 135 " --> pdb=" O ARGdC 131 " (cutoff:3.500A) Processing helix chain 'dC' and resid 143 through 161 removed outlier: 4.243A pdb=" N SERdC 151 " --> pdb=" O ALAdC 147 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRdC 152 " --> pdb=" O GLUdC 148 " (cutoff:3.500A) Processing helix chain 'aD' and resid 3 through 16 Processing helix chain 'aD' and resid 20 through 48 removed outlier: 4.410A pdb=" N GLUaD 35 " --> pdb=" O PHEaD 31 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N LEUaD 36 " --> pdb=" O ALAaD 32 " (cutoff:3.500A) Processing helix chain 'aD' and resid 49 through 60 Processing helix chain 'aD' and resid 63 through 68 Proline residue: aD 68 - end of helix Processing helix chain 'aD' and resid 77 through 102 Processing helix chain 'aD' and resid 103 through 111 removed outlier: 4.429A pdb=" N LEUaD 107 " --> pdb=" O ASPaD 103 " (cutoff:3.500A) Processing helix chain 'aD' and resid 114 through 123 Processing helix chain 'aD' and resid 125 through 145 Processing helix chain 'aD' and resid 161 through 174 Processing helix chain 'dD' and resid 3 through 16 Processing helix chain 'dD' and resid 20 through 48 removed outlier: 4.410A pdb=" N GLUdD 35 " --> pdb=" O PHEdD 31 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N LEUdD 36 " --> pdb=" O ALAdD 32 " (cutoff:3.500A) Processing helix chain 'dD' and resid 49 through 60 Processing helix chain 'dD' and resid 63 through 68 Proline residue: dD 68 - end of helix Processing helix chain 'dD' and resid 77 through 102 Processing helix chain 'dD' and resid 103 through 111 removed outlier: 4.429A pdb=" N LEUdD 107 " --> pdb=" O ASPdD 103 " (cutoff:3.500A) Processing helix chain 'dD' and resid 114 through 123 Processing helix chain 'dD' and resid 125 through 145 Processing helix chain 'dD' and resid 161 through 174 Processing helix chain 'aF' and resid 3 through 16 Processing helix chain 'aF' and resid 21 through 45 removed outlier: 4.749A pdb=" N LEUaF 36 " --> pdb=" O ALAaF 32 " (cutoff:3.500A) Processing helix chain 'aF' and resid 47 through 59 Processing helix chain 'aF' and resid 63 through 68 removed outlier: 3.583A pdb=" N ARGaF 67 " --> pdb=" O SERaF 63 " (cutoff:3.500A) Proline residue: aF 68 - end of helix No H-bonds generated for 'chain 'aF' and resid 63 through 68' Processing helix chain 'aF' and resid 77 through 102 Processing helix chain 'aF' and resid 104 through 111 Processing helix chain 'aF' and resid 114 through 123 removed outlier: 4.160A pdb=" N THRaF 118 " --> pdb=" O GLYaF 114 " (cutoff:3.500A) Processing helix chain 'aF' and resid 125 through 145 Processing helix chain 'aF' and resid 161 through 174 Processing helix chain 'dF' and resid 3 through 16 Processing helix chain 'dF' and resid 21 through 45 removed outlier: 4.748A pdb=" N LEUdF 36 " --> pdb=" O ALAdF 32 " (cutoff:3.500A) Processing helix chain 'dF' and resid 47 through 59 Processing helix chain 'dF' and resid 63 through 68 removed outlier: 3.583A pdb=" N ARGdF 67 " --> pdb=" O SERdF 63 " (cutoff:3.500A) Proline residue: dF 68 - end of helix No H-bonds generated for 'chain 'dF' and resid 63 through 68' Processing helix chain 'dF' and resid 77 through 102 Processing helix chain 'dF' and resid 104 through 111 Processing helix chain 'dF' and resid 114 through 123 removed outlier: 4.160A pdb=" N THRdF 118 " --> pdb=" O GLYdF 114 " (cutoff:3.500A) Processing helix chain 'dF' and resid 125 through 145 Processing helix chain 'dF' and resid 161 through 174 Processing helix chain 'aM' and resid 19 through 32 Processing helix chain 'aM' and resid 36 through 64 removed outlier: 3.620A pdb=" N GLYaM 50 " --> pdb=" O TYRaM 46 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ALAaM 51 " --> pdb=" O LEUaM 47 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N LYSaM 52 " --> pdb=" O ARGaM 48 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ARGaM 53 " --> pdb=" O SERaM 49 " (cutoff:3.500A) Processing helix chain 'aM' and resid 65 through 76 Processing helix chain 'aM' and resid 154 through 178 removed outlier: 4.396A pdb=" N GLYaM 178 " --> pdb=" O ALAaM 174 " (cutoff:3.500A) Processing helix chain 'aM' and resid 180 through 195 removed outlier: 5.415A pdb=" N GLYaM 189 " --> pdb=" O VALaM 185 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N LEUaM 190 " --> pdb=" O ASNaM 186 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ARGaM 191 " --> pdb=" O THRaM 187 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N GLUaM 192 " --> pdb=" O ARGaM 188 " (cutoff:3.500A) Processing helix chain 'aM' and resid 199 through 219 Processing helix chain 'aM' and resid 221 through 241 Processing helix chain 'aM' and resid 262 through 270 removed outlier: 3.608A pdb=" N PHEaM 266 " --> pdb=" O PROaM 262 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N GLUaM 270 " --> pdb=" O PHEaM 266 " (cutoff:3.500A) Processing helix chain 'aM' and resid 282 through 298 Processing helix chain 'aM' and resid 301 through 306 Processing helix chain 'aM' and resid 310 through 320 Processing helix chain 'aM' and resid 323 through 334 Processing helix chain 'aM' and resid 335 through 341 Processing helix chain 'aM' and resid 346 through 358 Processing helix chain 'aM' and resid 365 through 379 Processing helix chain 'aM' and resid 380 through 391 Processing helix chain 'aM' and resid 392 through 398 Processing helix chain 'aM' and resid 418 through 427 removed outlier: 4.426A pdb=" N LYSaM 427 " --> pdb=" O GLNaM 423 " (cutoff:3.500A) Processing helix chain 'aM' and resid 436 through 448 removed outlier: 3.866A pdb=" N ASPaM 446 " --> pdb=" O PHEaM 442 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLNaM 447 " --> pdb=" O ALAaM 443 " (cutoff:3.500A) Proline residue: aM 448 - end of helix Processing helix chain 'aM' and resid 472 through 477 removed outlier: 4.361A pdb=" N ASNaM 476 " --> pdb=" O LYSaM 472 " (cutoff:3.500A) Proline residue: aM 477 - end of helix No H-bonds generated for 'chain 'aM' and resid 472 through 477' Processing helix chain 'aM' and resid 553 through 564 removed outlier: 5.011A pdb=" N ARGaM 557 " --> pdb=" O GLNaM 553 " (cutoff:3.500A) Processing helix chain 'aM' and resid 575 through 580 removed outlier: 4.024A pdb=" N LYSaM 580 " --> pdb=" O VALaM 576 " (cutoff:3.500A) Processing helix chain 'aM' and resid 587 through 598 Processing helix chain 'aM' and resid 599 through 605 Processing helix chain 'aM' and resid 610 through 623 Processing helix chain 'aM' and resid 629 through 643 removed outlier: 3.796A pdb=" N ALAaM 635 " --> pdb=" O GLNaM 631 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ILEaM 639 " --> pdb=" O ALAaM 635 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALAaM 640 " --> pdb=" O TYRaM 636 " (cutoff:3.500A) Processing helix chain 'aM' and resid 644 through 655 Processing helix chain 'aM' and resid 656 through 662 removed outlier: 3.887A pdb=" N PHEaM 662 " --> pdb=" O TYRaM 658 " (cutoff:3.500A) Processing helix chain 'aM' and resid 674 through 682 removed outlier: 3.629A pdb=" N LEUaM 680 " --> pdb=" O GLNaM 676 " (cutoff:3.500A) Processing helix chain 'aM' and resid 701 through 708 removed outlier: 3.737A pdb=" N GLUaM 705 " --> pdb=" O PROaM 701 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYaM 707 " --> pdb=" O PHEaM 703 " (cutoff:3.500A) Processing helix chain 'aM' and resid 714 through 724 removed outlier: 3.559A pdb=" N ASNaM 723 " --> pdb=" O GLNaM 719 " (cutoff:3.500A) Processing helix chain 'aM' and resid 727 through 733 removed outlier: 4.918A pdb=" N GLUaM 731 " --> pdb=" O SERaM 727 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N THRaM 733 " --> pdb=" O ARGaM 729 " (cutoff:3.500A) Processing helix chain 'aM' and resid 743 through 759 Processing helix chain 'aM' and resid 774 through 779 removed outlier: 4.652A pdb=" N LEUaM 779 " --> pdb=" O LEUaM 775 " (cutoff:3.500A) Processing helix chain 'aM' and resid 785 through 797 removed outlier: 3.984A pdb=" N GLUaM 791 " --> pdb=" O LYSaM 787 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N GLUaM 797 " --> pdb=" O LEUaM 793 " (cutoff:3.500A) Processing helix chain 'aM' and resid 798 through 803 Processing helix chain 'aM' and resid 808 through 820 Processing helix chain 'aM' and resid 827 through 841 Processing helix chain 'aM' and resid 842 through 853 Processing helix chain 'aM' and resid 854 through 860 Processing helix chain 'aM' and resid 876 through 888 removed outlier: 3.652A pdb=" N GLNaM 887 " --> pdb=" O LYSaM 883 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LEUaM 888 " --> pdb=" O LEUaM 884 " (cutoff:3.500A) Processing helix chain 'aM' and resid 908 through 913 removed outlier: 4.195A pdb=" N LEUaM 912 " --> pdb=" O ASPaM 908 " (cutoff:3.500A) Proline residue: aM 913 - end of helix No H-bonds generated for 'chain 'aM' and resid 908 through 913' Processing helix chain 'aM' and resid 914 through 929 removed outlier: 4.762A pdb=" N ALAaM 929 " --> pdb=" O LYSaM 925 " (cutoff:3.500A) Processing helix chain 'aM' and resid 974 through 989 removed outlier: 4.303A pdb=" N GLUaM 978 " --> pdb=" O SERaM 974 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEUaM 979 " --> pdb=" O ALAaM 975 " (cutoff:3.500A) Processing helix chain 'aM' and resid 1002 through 1012 Processing helix chain 'aM' and resid 1015 through 1026 Processing helix chain 'aM' and resid 1027 through 1033 Processing helix chain 'aM' and resid 1038 through 1050 removed outlier: 3.838A pdb=" N GLUaM1044 " --> pdb=" O THRaM1040 " (cutoff:3.500A) Processing helix chain 'aM' and resid 1057 through 1071 Processing helix chain 'aM' and resid 1072 through 1083 Processing helix chain 'aM' and resid 1084 through 1089 removed outlier: 3.581A pdb=" N ARGaM1088 " --> pdb=" O PROaM1084 " (cutoff:3.500A) Processing helix chain 'aM' and resid 1106 through 1118 removed outlier: 4.809A pdb=" N LEUaM1118 " --> pdb=" O ALAaM1114 " (cutoff:3.500A) Processing helix chain 'aM' and resid 501 through 506 Proline residue: aM 506 - end of helix No H-bonds generated for 'chain 'aM' and resid 501 through 506' Processing helix chain 'dM' and resid 19 through 32 Processing helix chain 'dM' and resid 36 through 64 removed outlier: 3.620A pdb=" N GLYdM 50 " --> pdb=" O TYRdM 46 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ALAdM 51 " --> pdb=" O LEUdM 47 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N LYSdM 52 " --> pdb=" O ARGdM 48 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N ARGdM 53 " --> pdb=" O SERdM 49 " (cutoff:3.500A) Processing helix chain 'dM' and resid 65 through 76 Processing helix chain 'dM' and resid 154 through 178 removed outlier: 4.396A pdb=" N GLYdM 178 " --> pdb=" O ALAdM 174 " (cutoff:3.500A) Processing helix chain 'dM' and resid 180 through 195 removed outlier: 5.416A pdb=" N GLYdM 189 " --> pdb=" O VALdM 185 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N LEUdM 190 " --> pdb=" O ASNdM 186 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ARGdM 191 " --> pdb=" O THRdM 187 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N GLUdM 192 " --> pdb=" O ARGdM 188 " (cutoff:3.500A) Processing helix chain 'dM' and resid 199 through 219 Processing helix chain 'dM' and resid 221 through 241 Processing helix chain 'dM' and resid 262 through 270 removed outlier: 3.608A pdb=" N PHEdM 266 " --> pdb=" O PROdM 262 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N GLUdM 270 " --> pdb=" O PHEdM 266 " (cutoff:3.500A) Processing helix chain 'dM' and resid 282 through 298 Processing helix chain 'dM' and resid 301 through 306 Processing helix chain 'dM' and resid 310 through 320 Processing helix chain 'dM' and resid 323 through 334 Processing helix chain 'dM' and resid 335 through 341 Processing helix chain 'dM' and resid 346 through 358 Processing helix chain 'dM' and resid 365 through 379 Processing helix chain 'dM' and resid 380 through 391 Processing helix chain 'dM' and resid 392 through 398 Processing helix chain 'dM' and resid 418 through 427 removed outlier: 4.426A pdb=" N LYSdM 427 " --> pdb=" O GLNdM 423 " (cutoff:3.500A) Processing helix chain 'dM' and resid 436 through 448 removed outlier: 3.865A pdb=" N ASPdM 446 " --> pdb=" O PHEdM 442 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLNdM 447 " --> pdb=" O ALAdM 443 " (cutoff:3.500A) Proline residue: dM 448 - end of helix Processing helix chain 'dM' and resid 472 through 477 removed outlier: 4.361A pdb=" N ASNdM 476 " --> pdb=" O LYSdM 472 " (cutoff:3.500A) Proline residue: dM 477 - end of helix No H-bonds generated for 'chain 'dM' and resid 472 through 477' Processing helix chain 'dM' and resid 553 through 564 removed outlier: 5.011A pdb=" N ARGdM 557 " --> pdb=" O GLNdM 553 " (cutoff:3.500A) Processing helix chain 'dM' and resid 575 through 580 removed outlier: 4.025A pdb=" N LYSdM 580 " --> pdb=" O VALdM 576 " (cutoff:3.500A) Processing helix chain 'dM' and resid 587 through 598 Processing helix chain 'dM' and resid 599 through 605 Processing helix chain 'dM' and resid 610 through 623 Processing helix chain 'dM' and resid 629 through 643 removed outlier: 3.795A pdb=" N ALAdM 635 " --> pdb=" O GLNdM 631 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILEdM 639 " --> pdb=" O ALAdM 635 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALAdM 640 " --> pdb=" O TYRdM 636 " (cutoff:3.500A) Processing helix chain 'dM' and resid 644 through 655 Processing helix chain 'dM' and resid 656 through 662 removed outlier: 3.886A pdb=" N PHEdM 662 " --> pdb=" O TYRdM 658 " (cutoff:3.500A) Processing helix chain 'dM' and resid 674 through 682 removed outlier: 3.628A pdb=" N LEUdM 680 " --> pdb=" O GLNdM 676 " (cutoff:3.500A) Processing helix chain 'dM' and resid 701 through 708 removed outlier: 3.736A pdb=" N GLUdM 705 " --> pdb=" O PROdM 701 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLYdM 707 " --> pdb=" O PHEdM 703 " (cutoff:3.500A) Processing helix chain 'dM' and resid 714 through 724 removed outlier: 3.559A pdb=" N ASNdM 723 " --> pdb=" O GLNdM 719 " (cutoff:3.500A) Processing helix chain 'dM' and resid 727 through 733 removed outlier: 4.917A pdb=" N GLUdM 731 " --> pdb=" O SERdM 727 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N THRdM 733 " --> pdb=" O ARGdM 729 " (cutoff:3.500A) Processing helix chain 'dM' and resid 743 through 759 Processing helix chain 'dM' and resid 774 through 779 removed outlier: 4.654A pdb=" N LEUdM 779 " --> pdb=" O LEUdM 775 " (cutoff:3.500A) Processing helix chain 'dM' and resid 785 through 797 removed outlier: 3.984A pdb=" N GLUdM 791 " --> pdb=" O LYSdM 787 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N GLUdM 797 " --> pdb=" O LEUdM 793 " (cutoff:3.500A) Processing helix chain 'dM' and resid 798 through 803 Processing helix chain 'dM' and resid 808 through 820 Processing helix chain 'dM' and resid 827 through 841 Processing helix chain 'dM' and resid 842 through 853 Processing helix chain 'dM' and resid 854 through 860 Processing helix chain 'dM' and resid 876 through 888 removed outlier: 3.651A pdb=" N GLNdM 887 " --> pdb=" O LYSdM 883 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LEUdM 888 " --> pdb=" O LEUdM 884 " (cutoff:3.500A) Processing helix chain 'dM' and resid 908 through 913 removed outlier: 4.195A pdb=" N LEUdM 912 " --> pdb=" O ASPdM 908 " (cutoff:3.500A) Proline residue: dM 913 - end of helix No H-bonds generated for 'chain 'dM' and resid 908 through 913' Processing helix chain 'dM' and resid 914 through 929 removed outlier: 4.761A pdb=" N ALAdM 929 " --> pdb=" O LYSdM 925 " (cutoff:3.500A) Processing helix chain 'dM' and resid 974 through 989 removed outlier: 4.304A pdb=" N GLUdM 978 " --> pdb=" O SERdM 974 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEUdM 979 " --> pdb=" O ALAdM 975 " (cutoff:3.500A) Processing helix chain 'dM' and resid 1002 through 1012 Processing helix chain 'dM' and resid 1015 through 1026 Processing helix chain 'dM' and resid 1027 through 1033 Processing helix chain 'dM' and resid 1038 through 1050 removed outlier: 3.839A pdb=" N GLUdM1044 " --> pdb=" O THRdM1040 " (cutoff:3.500A) Processing helix chain 'dM' and resid 1057 through 1071 Processing helix chain 'dM' and resid 1072 through 1083 Processing helix chain 'dM' and resid 1084 through 1089 removed outlier: 3.582A pdb=" N ARGdM1088 " --> pdb=" O PROdM1084 " (cutoff:3.500A) Processing helix chain 'dM' and resid 1106 through 1118 removed outlier: 4.809A pdb=" N LEUdM1118 " --> pdb=" O ALAdM1114 " (cutoff:3.500A) Processing helix chain 'dM' and resid 501 through 506 Proline residue: dM 506 - end of helix No H-bonds generated for 'chain 'dM' and resid 501 through 506' Processing helix chain 'aR' and resid 3 through 16 Processing helix chain 'aR' and resid 20 through 48 removed outlier: 4.259A pdb=" N ALAaR 35 " --> pdb=" O PHEaR 31 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ALAaR 36 " --> pdb=" O ASNaR 32 " (cutoff:3.500A) Processing helix chain 'aR' and resid 49 through 64 Proline residue: aR 64 - end of helix Processing helix chain 'aR' and resid 75 through 100 Processing helix chain 'aR' and resid 102 through 108 Processing helix chain 'aR' and resid 112 through 121 Processing helix chain 'aR' and resid 123 through 146 removed outlier: 3.664A pdb=" N THRaR 127 " --> pdb=" O PROaR 123 " (cutoff:3.500A) Processing helix chain 'aR' and resid 152 through 165 Proline residue: aR 156 - end of helix Processing helix chain 'dR' and resid 3 through 16 Processing helix chain 'dR' and resid 20 through 48 removed outlier: 4.259A pdb=" N ALAdR 35 " --> pdb=" O PHEdR 31 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ALAdR 36 " --> pdb=" O ASNdR 32 " (cutoff:3.500A) Processing helix chain 'dR' and resid 49 through 64 Proline residue: dR 64 - end of helix Processing helix chain 'dR' and resid 75 through 100 Processing helix chain 'dR' and resid 102 through 108 Processing helix chain 'dR' and resid 112 through 121 Processing helix chain 'dR' and resid 123 through 146 removed outlier: 3.665A pdb=" N THRdR 127 " --> pdb=" O PROdR 123 " (cutoff:3.500A) Processing helix chain 'dR' and resid 152 through 165 Proline residue: dR 156 - end of helix Processing helix chain 'aS' and resid 21 through 27 removed outlier: 4.433A pdb=" N PHEaS 27 " --> pdb=" O GLNaS 23 " (cutoff:3.500A) Processing helix chain 'aS' and resid 32 through 47 removed outlier: 4.591A pdb=" N PHEaS 37 " --> pdb=" O TYRaS 33 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ARGaS 38 " --> pdb=" O GLUaS 34 " (cutoff:3.500A) Processing helix chain 'dS' and resid 21 through 27 removed outlier: 4.432A pdb=" N PHEdS 27 " --> pdb=" O GLNdS 23 " (cutoff:3.500A) Processing helix chain 'dS' and resid 32 through 47 removed outlier: 4.591A pdb=" N PHEdS 37 " --> pdb=" O TYRdS 33 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ARGdS 38 " --> pdb=" O GLUdS 34 " (cutoff:3.500A) Processing helix chain 'bY' and resid 21 through 27 removed outlier: 4.615A pdb=" N PHEbY 27 " --> pdb=" O GLNbY 23 " (cutoff:3.500A) Processing helix chain 'bY' and resid 32 through 47 removed outlier: 4.366A pdb=" N PHEbY 37 " --> pdb=" O TYRbY 33 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ARGbY 38 " --> pdb=" O GLUbY 34 " (cutoff:3.500A) Processing helix chain 'eY' and resid 21 through 27 removed outlier: 4.615A pdb=" N PHEeY 27 " --> pdb=" O GLNeY 23 " (cutoff:3.500A) Processing helix chain 'eY' and resid 32 through 47 removed outlier: 4.367A pdb=" N PHEeY 37 " --> pdb=" O TYReY 33 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ARGeY 38 " --> pdb=" O GLUeY 34 " (cutoff:3.500A) Processing helix chain 'cM' and resid 21 through 27 removed outlier: 3.871A pdb=" N PHEcM 27 " --> pdb=" O GLNcM 23 " (cutoff:3.500A) Processing helix chain 'cM' and resid 33 through 47 removed outlier: 3.839A pdb=" N PHEcM 37 " --> pdb=" O TYRcM 33 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARGcM 38 " --> pdb=" O GLUcM 34 " (cutoff:3.500A) Processing helix chain 'fM' and resid 21 through 27 removed outlier: 3.871A pdb=" N PHEfM 27 " --> pdb=" O GLNfM 23 " (cutoff:3.500A) Processing helix chain 'fM' and resid 33 through 47 removed outlier: 3.838A pdb=" N PHEfM 37 " --> pdb=" O TYRfM 33 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARGfM 38 " --> pdb=" O GLUfM 34 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'aM' and resid 247 through 250 removed outlier: 4.073A pdb=" N LEUaM 261 " --> pdb=" O LYSaM 247 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'dM' and resid 247 through 250 removed outlier: 4.072A pdb=" N LEUdM 261 " --> pdb=" O LYSdM 247 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'aS' and resid 3 through 8 removed outlier: 6.667A pdb=" N METaS 3 " --> pdb=" O PHEaS 56 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'dS' and resid 3 through 8 removed outlier: 6.666A pdb=" N METdS 3 " --> pdb=" O PHEdS 56 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'bY' and resid 48 through 51 removed outlier: 3.740A pdb=" N LYSbY 49 " --> pdb=" O CYSbY 9 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N THRbY 7 " --> pdb=" O VALbY 51 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'eY' and resid 48 through 51 removed outlier: 3.739A pdb=" N LYSeY 49 " --> pdb=" O CYSeY 9 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N THReY 7 " --> pdb=" O VALeY 51 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'cM' and resid 28 through 32 removed outlier: 6.585A pdb=" N THRcM 7 " --> pdb=" O VALcM 51 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'cM' and resid 3 through 7 removed outlier: 6.434A pdb=" N METcM 3 " --> pdb=" O PHEcM 56 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'fM' and resid 28 through 32 removed outlier: 6.584A pdb=" N THRfM 7 " --> pdb=" O VALfM 51 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'fM' and resid 3 through 7 removed outlier: 6.435A pdb=" N METfM 3 " --> pdb=" O PHEfM 56 " (cutoff:3.500A) 8990 hydrogen bonds defined for protein. 26952 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: 46.13 Time building geometry restraints manager: 39.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.33: 32739 1.33 - 1.48: 32458 1.48 - 1.62: 47217 1.62 - 1.76: 0 1.76 - 1.90: 712 Bond restraints: 113126 Sorted by residual: bond pdb=" OB CYCaE 201 " pdb=" C4B CYCaE 201 " ideal model delta sigma weight residual 1.217 1.366 -0.149 2.00e-02 2.50e+03 5.53e+01 bond pdb=" OB CYCaC 201 " pdb=" C4B CYCaC 201 " ideal model delta sigma weight residual 1.217 1.366 -0.149 2.00e-02 2.50e+03 5.52e+01 bond pdb=" OB CYCcB 201 " pdb=" C4B CYCcB 201 " ideal model delta sigma weight residual 1.217 1.366 -0.149 2.00e-02 2.50e+03 5.52e+01 bond pdb=" OB CYCdE 201 " pdb=" C4B CYCdE 201 " ideal model delta sigma weight residual 1.217 1.365 -0.148 2.00e-02 2.50e+03 5.50e+01 bond pdb=" OB CYCfB 201 " pdb=" C4B CYCfB 201 " ideal model delta sigma weight residual 1.217 1.365 -0.148 2.00e-02 2.50e+03 5.50e+01 ... (remaining 113121 not shown) Histogram of bond angle deviations from ideal: 97.55 - 105.47: 2182 105.47 - 113.39: 61594 113.39 - 121.32: 65154 121.32 - 129.24: 24594 129.24 - 137.16: 802 Bond angle restraints: 154326 Sorted by residual: angle pdb=" CA CYSaC 81 " pdb=" CB CYSaC 81 " pdb=" SG CYSaC 81 " ideal model delta sigma weight residual 114.40 105.36 9.04 2.30e+00 1.89e-01 1.54e+01 angle pdb=" CA CYSdC 81 " pdb=" CB CYSdC 81 " pdb=" SG CYSdC 81 " ideal model delta sigma weight residual 114.40 105.40 9.00 2.30e+00 1.89e-01 1.53e+01 angle pdb=" C3A CYCcF 201 " pdb=" C4A CYCcF 201 " pdb=" CHB CYCcF 201 " ideal model delta sigma weight residual 123.99 135.51 -11.52 3.00e+00 1.11e-01 1.48e+01 angle pdb=" C3A CYCfF 201 " pdb=" C4A CYCfF 201 " pdb=" CHB CYCfF 201 " ideal model delta sigma weight residual 123.99 135.50 -11.51 3.00e+00 1.11e-01 1.47e+01 angle pdb=" NB CYCdJ 201 " pdb=" C4B CYCdJ 201 " pdb=" C3B CYCdJ 201 " ideal model delta sigma weight residual 105.89 117.36 -11.47 3.00e+00 1.11e-01 1.46e+01 ... (remaining 154321 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.55: 63891 17.55 - 35.11: 4246 35.11 - 52.66: 955 52.66 - 70.21: 190 70.21 - 87.76: 86 Dihedral angle restraints: 69368 sinusoidal: 24320 harmonic: 45048 Sorted by residual: dihedral pdb=" CA ARGaM 681 " pdb=" C ARGaM 681 " pdb=" N SERaM 682 " pdb=" CA SERaM 682 " ideal model delta harmonic sigma weight residual -180.00 -155.87 -24.13 0 5.00e+00 4.00e-02 2.33e+01 dihedral pdb=" CA ARGdM 681 " pdb=" C ARGdM 681 " pdb=" N SERdM 682 " pdb=" CA SERdM 682 " ideal model delta harmonic sigma weight residual -180.00 -155.87 -24.13 0 5.00e+00 4.00e-02 2.33e+01 dihedral pdb=" CA THRaM 910 " pdb=" C THRaM 910 " pdb=" N LYSaM 911 " pdb=" CA LYSaM 911 " ideal model delta harmonic sigma weight residual 180.00 156.46 23.54 0 5.00e+00 4.00e-02 2.22e+01 ... (remaining 69365 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.104: 17474 0.104 - 0.208: 314 0.208 - 0.312: 6 0.312 - 0.416: 7 0.416 - 0.520: 27 Chirality restraints: 17828 Sorted by residual: chirality pdb=" C3C CYCdM1201 " pdb=" C2C CYCdM1201 " pdb=" C4C CYCdM1201 " pdb=" CAC CYCdM1201 " both_signs ideal model delta sigma weight residual False 2.62 2.10 0.52 2.00e-01 2.50e+01 6.76e+00 chirality pdb=" C3C CYCaM1201 " pdb=" C2C CYCaM1201 " pdb=" C4C CYCaM1201 " pdb=" CAC CYCaM1201 " both_signs ideal model delta sigma weight residual False 2.62 2.10 0.52 2.00e-01 2.50e+01 6.72e+00 chirality pdb=" C3C CYCdM1202 " pdb=" C2C CYCdM1202 " pdb=" C4C CYCdM1202 " pdb=" CAC CYCdM1202 " both_signs ideal model delta sigma weight residual False 2.62 2.15 0.46 2.00e-01 2.50e+01 5.37e+00 ... (remaining 17825 not shown) Planarity restraints: 20222 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARGbN 110 " 0.014 2.00e-02 2.50e+03 2.82e-02 7.93e+00 pdb=" C ARGbN 110 " -0.049 2.00e-02 2.50e+03 pdb=" O ARGbN 110 " 0.018 2.00e-02 2.50e+03 pdb=" N VALbN 111 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARGeN 110 " -0.014 2.00e-02 2.50e+03 2.79e-02 7.78e+00 pdb=" C ARGeN 110 " 0.048 2.00e-02 2.50e+03 pdb=" O ARGeN 110 " -0.018 2.00e-02 2.50e+03 pdb=" N VALeN 111 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VALeM 113 " 0.011 2.00e-02 2.50e+03 2.19e-02 4.80e+00 pdb=" C VALeM 113 " -0.038 2.00e-02 2.50e+03 pdb=" O VALeM 113 " 0.014 2.00e-02 2.50e+03 pdb=" N GLYeM 114 " 0.013 2.00e-02 2.50e+03 ... (remaining 20219 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 812 2.66 - 3.22: 113105 3.22 - 3.78: 188405 3.78 - 4.34: 242213 4.34 - 4.90: 388779 Nonbonded interactions: 933314 Sorted by model distance: nonbonded pdb=" O TYRaH 76 " pdb=" OB CYCaI 201 " model vdw 2.098 3.040 nonbonded pdb=" O TYRdH 76 " pdb=" OB CYCdI 201 " model vdw 2.099 3.040 nonbonded pdb=" O TYRdN 76 " pdb=" OB CYCdO 201 " model vdw 2.119 3.040 nonbonded pdb=" O TYRaN 76 " pdb=" OB CYCaO 201 " model vdw 2.119 3.040 nonbonded pdb=" OD1 ASNbM 72 " pdb=" OG1 THRbM 124 " model vdw 2.137 2.440 ... (remaining 933309 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 'aA' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or resid 34 or (resid 35 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or resid 77 or \ (resid 78 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or (resid 102 through 110 and (name N or name CA or name C or name O \ or name CB )) or resid 111 or (resid 112 through 113 and (name N or name CA or \ name C or name O or name CB )) or resid 114 or (resid 115 through 122 and (name \ N or name CA or name C or name O or name CB )) or resid 123 or (resid 124 throug \ h 131 and (name N or name CA or name C or name O or name CB )) or resid 132 or ( \ resid 133 through 162 and (name N or name CA or name C or name O or name CB )) o \ r resid 163 or (resid 164 through 170 and (name N or name CA or name C or name O \ or name CB )) or (resid 171 through 174 and (name N or name CA or name C or nam \ e O or name CB )))) selection = (chain 'aC' and ((resid 3 through 20 and (name N or name CA or name C or name O \ or name CB )) or resid 21 or (resid 22 through 32 and (name N or name CA or name \ C or name O or name CB )) or resid 33 or (resid 34 through 54 and (name N or na \ me CA or name C or name O or name CB )) or (resid 55 through 68 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 69 through 73 and (name N or \ name CA or name C or name O or name CB )) or (resid 74 through 94 and (name N or \ name CA or name C or name O or name CB )) or resid 95 or (resid 96 through 98 a \ nd (name N or name CA or name C or name O or name CB )) or resid 99 or (resid 10 \ 0 through 107 and (name N or name CA or name C or name O or name CB )) or (resid \ 108 through 119 and (name N or name CA or name C or name O or name CB )) or (re \ sid 120 through 128 and (name N or name CA or name C or name O or name CB )) or \ (resid 129 through 149 and (name N or name CA or name C or name O or name CB )) \ or (resid 150 through 157 and (name N or name CA or name C or name O or name CB \ )) or (resid 158 through 161 and (name N or name CA or name C or name O or name \ CB )))) selection = (chain 'aE' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'aG' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 70 through 76 and (name N or \ name CA or name C or name O or name CB )) or resid 77 or (resid 78 through 97 an \ d (name N or name CA or name C or name O or name CB )) or resid 98 or (resid 99 \ through 101 and (name N or name CA or name C or name O or name CB )) or resid 10 \ 2 or (resid 103 through 110 and (name N or name CA or name C or name O or name C \ B )) or resid 111 or (resid 112 through 113 and (name N or name CA or name C or \ name O or name CB )) or resid 114 or (resid 115 through 122 and (name N or name \ CA or name C or name O or name CB )) or resid 123 or (resid 124 through 131 and \ (name N or name CA or name C or name O or name CB )) or resid 132 or (resid 133 \ through 162 and (name N or name CA or name C or name O or name CB )) or resid 16 \ 3 or (resid 164 through 170 and (name N or name CA or name C or name O or name C \ B )) or (resid 171 through 174 and (name N or name CA or name C or name O or nam \ e CB )))) selection = (chain 'aI' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'aK' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ (resid 77 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or resid 102 or (resid 103 through 110 and (name N or name CA or nam \ e C or name O or name CB )) or resid 111 or (resid 112 through 113 and (name N o \ r name CA or name C or name O or name CB )) or resid 114 or (resid 115 through 1 \ 22 and (name N or name CA or name C or name O or name CB )) or resid 123 or (res \ id 124 through 131 and (name N or name CA or name C or name O or name CB )) or r \ esid 132 or (resid 133 through 162 and (name N or name CA or name C or name O or \ name CB )) or resid 163 or (resid 164 through 170 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 171 through 174 and (name N or name CA or \ name C or name O or name CB )))) selection = (chain 'aO' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or (resid 56 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or (resid 77 th \ rough 97 and (name N or name CA or name C or name O or name CB )) or resid 98 or \ (resid 99 through 101 and (name N or name CA or name C or name O or name CB )) \ or resid 102 or (resid 103 through 110 and (name N or name CA or name C or name \ O or name CB )) or resid 111 or (resid 112 through 113 and (name N or name CA or \ name C or name O or name CB )) or resid 114 or (resid 115 through 122 and (name \ N or name CA or name C or name O or name CB )) or resid 123 or (resid 124 throu \ gh 131 and (name N or name CA or name C or name O or name CB )) or resid 132 or \ (resid 133 through 162 and (name N or name CA or name C or name O or name CB )) \ or resid 163 or (resid 164 through 170 and (name N or name CA or name C or name \ O or name CB )) or (resid 171 through 174 and (name N or name CA or name C or na \ me O or name CB )))) selection = (chain 'aQ' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bM' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bO' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bQ' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bS' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bU' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'bW' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or resid 77 or \ (resid 78 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or resid 102 or (resid 103 through 110 and (name N or name CA or nam \ e C or name O or name CB )) or resid 111 or (resid 112 through 113 and (name N o \ r name CA or name C or name O or name CB )) or resid 114 or (resid 115 through 1 \ 22 and (name N or name CA or name C or name O or name CB )) or resid 123 or (res \ id 124 through 131 and (name N or name CA or name C or name O or name CB )) or r \ esid 132 or (resid 133 through 162 and (name N or name CA or name C or name O or \ name CB )) or resid 163 or (resid 164 through 170 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 171 through 174 and (name N or name CA or \ name C or name O or name CB )))) selection = (chain 'cA' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 97 and (name N or name CA or name C or name \ O or name CB )) or (resid 98 through 131 and (name N or name CA or name C or nam \ e O or name CB )) or resid 132 through 174)) selection = (chain 'cC' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 55 and (name N or name CA or name C or name \ O or name CB )) or (resid 56 through 97 and (name N or name CA or name C or name \ O or name CB )) or resid 98 through 174)) selection = (chain 'cE' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 55 and (name N or name CA or name C or name \ O or name CB )) or (resid 56 through 69 and (name N or name CA or name C or name \ O or name CB )) or (resid 70 through 76 and (name N or name CA or name C or nam \ e O or name CB )) or (resid 77 through 97 and (name N or name CA or name C or na \ me O or name CB )) or (resid 98 through 122 and (name N or name CA or name C or \ name O or name CB )) or (resid 123 through 131 and (name N or name CA or name C \ or name O or name CB )) or resid 132 or (resid 133 through 162 and (name N or na \ me CA or name C or name O or name CB )) or (resid 163 through 170 and (name N or \ name CA or name C or name O or name CB )) or resid 171 through 174)) selection = (chain 'cG' and resid 4 through 174) selection = (chain 'cI' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 97 and (name N or name CA or name C or name O \ or name CB )) or resid 98 through 174)) selection = (chain 'cK' and ((resid 4 through 55 and (name N or name CA or name C or name O \ or name CB )) or (resid 56 through 69 and (name N or name CA or name C or name O \ or name CB )) or (resid 70 through 122 and (name N or name CA or name C or name \ O or name CB )) or (resid 123 through 162 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 163 through 170 and (name N or name CA or name C o \ r name O or name CB )) or resid 171 through 174)) selection = (chain 'dA' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or resid 34 or (resid 35 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or resid 77 or \ (resid 78 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or (resid 102 through 110 and (name N or name CA or name C or name O \ or name CB )) or resid 111 or (resid 112 through 113 and (name N or name CA or \ name C or name O or name CB )) or resid 114 or (resid 115 through 122 and (name \ N or name CA or name C or name O or name CB )) or resid 123 or (resid 124 throug \ h 131 and (name N or name CA or name C or name O or name CB )) or resid 132 or ( \ resid 133 through 162 and (name N or name CA or name C or name O or name CB )) o \ r resid 163 or (resid 164 through 170 and (name N or name CA or name C or name O \ or name CB )) or (resid 171 through 174 and (name N or name CA or name C or nam \ e O or name CB )))) selection = (chain 'dC' and ((resid 3 through 20 and (name N or name CA or name C or name O \ or name CB )) or resid 21 or (resid 22 through 32 and (name N or name CA or name \ C or name O or name CB )) or resid 33 or (resid 34 through 54 and (name N or na \ me CA or name C or name O or name CB )) or (resid 55 through 68 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 69 through 73 and (name N or \ name CA or name C or name O or name CB )) or (resid 74 through 94 and (name N or \ name CA or name C or name O or name CB )) or resid 95 or (resid 96 through 98 a \ nd (name N or name CA or name C or name O or name CB )) or resid 99 or (resid 10 \ 0 through 107 and (name N or name CA or name C or name O or name CB )) or (resid \ 108 through 119 and (name N or name CA or name C or name O or name CB )) or (re \ sid 120 through 128 and (name N or name CA or name C or name O or name CB )) or \ (resid 129 through 149 and (name N or name CA or name C or name O or name CB )) \ or (resid 150 through 157 and (name N or name CA or name C or name O or name CB \ )) or (resid 158 through 161 and (name N or name CA or name C or name O or name \ CB )))) selection = (chain 'dE' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'dG' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 70 through 76 and (name N or \ name CA or name C or name O or name CB )) or resid 77 or (resid 78 through 97 an \ d (name N or name CA or name C or name O or name CB )) or resid 98 or (resid 99 \ through 101 and (name N or name CA or name C or name O or name CB )) or resid 10 \ 2 or (resid 103 through 110 and (name N or name CA or name C or name O or name C \ B )) or resid 111 or (resid 112 through 113 and (name N or name CA or name C or \ name O or name CB )) or resid 114 or (resid 115 through 122 and (name N or name \ CA or name C or name O or name CB )) or resid 123 or (resid 124 through 131 and \ (name N or name CA or name C or name O or name CB )) or resid 132 or (resid 133 \ through 162 and (name N or name CA or name C or name O or name CB )) or resid 16 \ 3 or (resid 164 through 170 and (name N or name CA or name C or name O or name C \ B )) or (resid 171 through 174 and (name N or name CA or name C or name O or nam \ e CB )))) selection = (chain 'dI' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'dK' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ (resid 77 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or resid 102 or (resid 103 through 110 and (name N or name CA or nam \ e C or name O or name CB )) or resid 111 or (resid 112 through 113 and (name N o \ r name CA or name C or name O or name CB )) or resid 114 or (resid 115 through 1 \ 22 and (name N or name CA or name C or name O or name CB )) or resid 123 or (res \ id 124 through 131 and (name N or name CA or name C or name O or name CB )) or r \ esid 132 or (resid 133 through 162 and (name N or name CA or name C or name O or \ name CB )) or resid 163 or (resid 164 through 170 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 171 through 174 and (name N or name CA or \ name C or name O or name CB )))) selection = (chain 'dO' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or (resid 56 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or (resid 77 th \ rough 97 and (name N or name CA or name C or name O or name CB )) or resid 98 or \ (resid 99 through 101 and (name N or name CA or name C or name O or name CB )) \ or resid 102 or (resid 103 through 110 and (name N or name CA or name C or name \ O or name CB )) or resid 111 or (resid 112 through 113 and (name N or name CA or \ name C or name O or name CB )) or resid 114 or (resid 115 through 122 and (name \ N or name CA or name C or name O or name CB )) or resid 123 or (resid 124 throu \ gh 131 and (name N or name CA or name C or name O or name CB )) or resid 132 or \ (resid 133 through 162 and (name N or name CA or name C or name O or name CB )) \ or resid 163 or (resid 164 through 170 and (name N or name CA or name C or name \ O or name CB )) or (resid 171 through 174 and (name N or name CA or name C or na \ me O or name CB )))) selection = (chain 'dQ' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eM' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eO' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eQ' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eS' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eU' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 55 and (name N or na \ me CA or name C or name O or name CB )) or resid 56 or (resid 57 through 69 and \ (name N or name CA or name C or name O or name CB )) or resid 70 through 71 or ( \ resid 72 through 76 and (name N or name CA or name C or name O or name CB )) or \ resid 77 or (resid 78 through 97 and (name N or name CA or name C or name O or n \ ame CB )) or resid 98 or (resid 99 through 101 and (name N or name CA or name C \ or name O or name CB )) or resid 102 or (resid 103 through 110 and (name N or na \ me CA or name C or name O or name CB )) or resid 111 or (resid 112 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 131 and (name N or name CA or name C or name O or nam \ e CB )) or resid 132 or (resid 133 through 162 and (name N or name CA or name C \ or name O or name CB )) or resid 163 or (resid 164 through 170 and (name N or na \ me CA or name C or name O or name CB )) or (resid 171 through 174 and (name N or \ name CA or name C or name O or name CB )))) selection = (chain 'eW' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or resid 22 or (resid 23 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 55 and (name N or name CA or nam \ e C or name O or name CB )) or resid 56 or (resid 57 through 69 and (name N or n \ ame CA or name C or name O or name CB )) or resid 70 through 71 or (resid 72 thr \ ough 76 and (name N or name CA or name C or name O or name CB )) or resid 77 or \ (resid 78 through 97 and (name N or name CA or name C or name O or name CB )) or \ resid 98 or (resid 99 through 101 and (name N or name CA or name C or name O or \ name CB )) or resid 102 or (resid 103 through 110 and (name N or name CA or nam \ e C or name O or name CB )) or resid 111 or (resid 112 through 113 and (name N o \ r name CA or name C or name O or name CB )) or resid 114 or (resid 115 through 1 \ 22 and (name N or name CA or name C or name O or name CB )) or resid 123 or (res \ id 124 through 131 and (name N or name CA or name C or name O or name CB )) or r \ esid 132 or (resid 133 through 162 and (name N or name CA or name C or name O or \ name CB )) or resid 163 or (resid 164 through 170 and (name N or name CA or nam \ e C or name O or name CB )) or (resid 171 through 174 and (name N or name CA or \ name C or name O or name CB )))) selection = (chain 'fA' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 97 and (name N or name CA or name C or name \ O or name CB )) or (resid 98 through 131 and (name N or name CA or name C or nam \ e O or name CB )) or resid 132 through 174)) selection = (chain 'fC' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 55 and (name N or name CA or name C or name \ O or name CB )) or (resid 56 through 97 and (name N or name CA or name C or name \ O or name CB )) or resid 98 through 174)) selection = (chain 'fE' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 55 and (name N or name CA or name C or name \ O or name CB )) or (resid 56 through 69 and (name N or name CA or name C or name \ O or name CB )) or (resid 70 through 76 and (name N or name CA or name C or nam \ e O or name CB )) or (resid 77 through 97 and (name N or name CA or name C or na \ me O or name CB )) or (resid 98 through 122 and (name N or name CA or name C or \ name O or name CB )) or (resid 123 through 131 and (name N or name CA or name C \ or name O or name CB )) or resid 132 or (resid 133 through 162 and (name N or na \ me CA or name C or name O or name CB )) or (resid 163 through 170 and (name N or \ name CA or name C or name O or name CB )) or resid 171 through 174)) selection = (chain 'fG' and resid 4 through 174) selection = (chain 'fI' and ((resid 4 through 21 and (name N or name CA or name C or name O \ or name CB )) or (resid 22 through 97 and (name N or name CA or name C or name O \ or name CB )) or resid 98 through 174)) selection = (chain 'fK' and ((resid 4 through 55 and (name N or name CA or name C or name O \ or name CB )) or (resid 56 through 69 and (name N or name CA or name C or name O \ or name CB )) or (resid 70 through 122 and (name N or name CA or name C or name \ O or name CB )) or (resid 123 through 162 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 163 through 170 and (name N or name CA or name C o \ r name O or name CB )) or resid 171 through 174)) } ncs_group { reference = (chain 'aB' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or (resid 114 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 162 and (name N or name CA or name C o \ r name O or name CB )) or resid 163 or (resid 164 through 171 and (name N or nam \ e CA or name C or name O or name CB )) or resid 172 or (resid 173 through 174 an \ d (name N or name CA or name C or name O or name CB )))) selection = (chain 'aD' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or (resid 102 t \ hrough 113 and (name N or name CA or name C or name O or name CB )) or resid 114 \ or (resid 115 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 148 and (name N or name CA or name C o \ r name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or nam \ e CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 an \ d (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 17 \ 3 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'aF' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 68 and (name N or name CA or nam \ e C or name O or name CB )) or resid 69 through 70 or (resid 71 through 101 and \ (name N or name CA or name C or name O or name CB )) or (resid 102 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 144 and (name N or name CA or name C or name O or nam \ e CB )) or (resid 145 through 148 and (name N or name CA or name C or name O or \ name CB )) or resid 149 or (resid 150 through 162 and (name N or name CA or name \ C or name O or name CB )) or resid 163 or (resid 164 through 171 and (name N or \ name CA or name C or name O or name CB )) or resid 172 or (resid 173 through 17 \ 4 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'aH' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'aJ' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'aL' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'aN' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'aP' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'bN' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'bP' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'bR' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 68 and (name N or name CA or nam \ e C or name O or name CB )) or resid 69 through 70 or (resid 71 through 101 and \ (name N or name CA or name C or name O or name CB )) or resid 102 or (resid 103 \ through 113 and (name N or name CA or name C or name O or name CB )) or resid 11 \ 4 or (resid 115 through 122 and (name N or name CA or name C or name O or name C \ B )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or \ name O or name CB )) or (resid 145 through 148 and (name N or name CA or name C \ or name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or na \ me CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 a \ nd (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 1 \ 73 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'bT' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or (resid 102 t \ hrough 113 and (name N or name CA or name C or name O or name CB )) or resid 114 \ or (resid 115 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 148 and (name N or name CA or name C o \ r name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or nam \ e CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 an \ d (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 17 \ 3 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'bV' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'bX' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'cB' and ((resid 2 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 171 and (name N or name CA or name C or name \ O or name CB )) or resid 172 through 174)) selection = (chain 'cD' and ((resid 2 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 68 and (name N or name CA or name C or name O \ or name CB )) or (resid 69 through 101 and (name N or name CA or name C or name \ O or name CB )) or (resid 102 through 113 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 114 through 122 and (name N or name CA or name C o \ r name O or name CB )) or (resid 123 through 144 and (name N or name CA or name \ C or name O or name CB )) or (resid 145 through 171 and (name N or name CA or na \ me C or name O or name CB )) or resid 172 through 174)) selection = (chain 'cF' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or (resid 69 through 101 and (name N or \ name CA or name C or name O or name CB )) or (resid 102 through 122 and (name N \ or name CA or name C or name O or name CB )) or (resid 123 through 144 and (name \ N or name CA or name C or name O or name CB )) or (resid 145 through 171 and (n \ ame N or name CA or name C or name O or name CB )) or resid 172 through 174)) selection = (chain 'cH' and resid 2 through 174) selection = (chain 'cJ' and ((resid 2 through 101 and (name N or name CA or name C or name O \ or name CB )) or resid 102 through 174)) selection = (chain 'cL' and ((resid 2 through 68 and (name N or name CA or name C or name O \ or name CB )) or resid 69 through 174)) selection = (chain 'dB' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or (resid 114 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 162 and (name N or name CA or name C o \ r name O or name CB )) or resid 163 or (resid 164 through 171 and (name N or nam \ e CA or name C or name O or name CB )) or resid 172 or (resid 173 through 174 an \ d (name N or name CA or name C or name O or name CB )))) selection = (chain 'dD' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or (resid 102 t \ hrough 113 and (name N or name CA or name C or name O or name CB )) or resid 114 \ or (resid 115 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 148 and (name N or name CA or name C o \ r name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or nam \ e CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 an \ d (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 17 \ 3 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'dF' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 68 and (name N or name CA or nam \ e C or name O or name CB )) or resid 69 through 70 or (resid 71 through 101 and \ (name N or name CA or name C or name O or name CB )) or (resid 102 through 113 a \ nd (name N or name CA or name C or name O or name CB )) or resid 114 or (resid 1 \ 15 through 122 and (name N or name CA or name C or name O or name CB )) or resid \ 123 or (resid 124 through 144 and (name N or name CA or name C or name O or nam \ e CB )) or (resid 145 through 148 and (name N or name CA or name C or name O or \ name CB )) or resid 149 or (resid 150 through 162 and (name N or name CA or name \ C or name O or name CB )) or resid 163 or (resid 164 through 171 and (name N or \ name CA or name C or name O or name CB )) or resid 172 or (resid 173 through 17 \ 4 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'dH' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'dJ' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'dL' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'dN' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'dP' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'eN' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'eP' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'eR' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or (resid 34 through 68 and (name N or name CA or nam \ e C or name O or name CB )) or resid 69 through 70 or (resid 71 through 101 and \ (name N or name CA or name C or name O or name CB )) or resid 102 or (resid 103 \ through 113 and (name N or name CA or name C or name O or name CB )) or resid 11 \ 4 or (resid 115 through 122 and (name N or name CA or name C or name O or name C \ B )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or \ name O or name CB )) or (resid 145 through 148 and (name N or name CA or name C \ or name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or na \ me CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 a \ nd (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 1 \ 73 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'eT' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or (resid 102 t \ hrough 113 and (name N or name CA or name C or name O or name CB )) or resid 114 \ or (resid 115 through 122 and (name N or name CA or name C or name O or name CB \ )) or resid 123 or (resid 124 through 144 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 145 through 148 and (name N or name CA or name C o \ r name O or name CB )) or resid 149 or (resid 150 through 162 and (name N or nam \ e CA or name C or name O or name CB )) or resid 163 or (resid 164 through 171 an \ d (name N or name CA or name C or name O or name CB )) or resid 172 or (resid 17 \ 3 through 174 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'eV' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'eX' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or resid 69 through 70 or (resid 71 thro \ ugh 101 and (name N or name CA or name C or name O or name CB )) or resid 102 or \ (resid 103 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 or (resid 115 through 122 and (name N or name CA or name C or name \ O or name CB )) or resid 123 or (resid 124 through 144 and (name N or name CA o \ r name C or name O or name CB )) or (resid 145 through 148 and (name N or name C \ A or name C or name O or name CB )) or resid 149 or (resid 150 through 162 and ( \ name N or name CA or name C or name O or name CB )) or resid 163 or (resid 164 t \ hrough 171 and (name N or name CA or name C or name O or name CB )) or resid 172 \ or (resid 173 through 174 and (name N or name CA or name C or name O or name CB \ )))) selection = (chain 'fB' and ((resid 2 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 171 and (name N or name CA or name C or name \ O or name CB )) or resid 172 through 174)) selection = (chain 'fD' and ((resid 2 through 33 and (name N or name CA or name C or name O \ or name CB )) or (resid 34 through 68 and (name N or name CA or name C or name O \ or name CB )) or (resid 69 through 101 and (name N or name CA or name C or name \ O or name CB )) or (resid 102 through 113 and (name N or name CA or name C or n \ ame O or name CB )) or (resid 114 through 122 and (name N or name CA or name C o \ r name O or name CB )) or (resid 123 through 144 and (name N or name CA or name \ C or name O or name CB )) or (resid 145 through 171 and (name N or name CA or na \ me C or name O or name CB )) or resid 172 through 174)) selection = (chain 'fF' and ((resid 2 through 15 and (name N or name CA or name C or name O \ or name CB )) or resid 16 or (resid 17 through 33 and (name N or name CA or name \ C or name O or name CB )) or resid 34 or (resid 35 through 68 and (name N or na \ me CA or name C or name O or name CB )) or (resid 69 through 101 and (name N or \ name CA or name C or name O or name CB )) or (resid 102 through 122 and (name N \ or name CA or name C or name O or name CB )) or (resid 123 through 144 and (name \ N or name CA or name C or name O or name CB )) or (resid 145 through 171 and (n \ ame N or name CA or name C or name O or name CB )) or resid 172 through 174)) selection = (chain 'fH' and resid 2 through 174) selection = (chain 'fJ' and ((resid 2 through 101 and (name N or name CA or name C or name O \ or name CB )) or resid 102 through 174)) selection = (chain 'fL' and ((resid 2 through 68 and (name N or name CA or name C or name O \ or name CB )) or resid 69 through 174)) } ncs_group { reference = (chain 'aM' and (resid 2 through 1133 or resid 1201 through 1203)) selection = chain 'dM' } ncs_group { reference = chain 'aR' selection = (chain 'dR' and resid 1 through 169) } ncs_group { reference = (chain 'aS' and resid 2 through 60) selection = (chain 'bY' and ((resid 2 through 46 and (name N or name CA or name C or name O \ or name CB )) or resid 47 through 48 or (resid 49 through 57 and (name N or name \ CA or name C or name O or name CB )) or resid 58 or (resid 59 through 60 and (n \ ame N or name CA or name C or name O or name CB )))) selection = (chain 'cM' and resid 2 through 60) selection = (chain 'dS' and resid 2 through 60) selection = (chain 'eY' and ((resid 2 through 46 and (name N or name CA or name C or name O \ or name CB )) or resid 47 through 48 or (resid 49 through 57 and (name N or name \ CA or name C or name O or name CB )) or resid 58 or (resid 59 through 60 and (n \ ame N or name CA or name C or name O or name CB )))) selection = (chain 'fM' and resid 2 through 60) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 9.910 Check model and map are aligned: 1.180 Set scattering table: 0.730 Process input model: 244.920 Find NCS groups from input model: 8.810 Set up NCS constraints: 0.450 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 269.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7692 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 : 0.009 0.149 113126 Z= 0.655 Angle : 1.128 11.524 154326 Z= 0.444 Chirality : 0.044 0.520 17828 Planarity : 0.004 0.051 20222 Dihedral : 13.271 87.763 40528 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.03 % Allowed : 1.54 % Favored : 98.43 % Rotamer: Outliers : 0.58 % Allowed : 7.80 % Favored : 91.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.51 (0.06), residues: 15276 helix: 2.23 (0.04), residues: 12076 sheet: 1.45 (0.53), residues: 90 loop : -0.63 (0.11), residues: 3110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPaM 419 HIS 0.003 0.001 HISdM 885 PHE 0.023 0.002 PHEaM 432 TYR 0.017 0.001 TYReR 90 ARG 0.004 0.000 ARGdR 21 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5088 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 5036 time to evaluate : 8.595 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 6 THR cc_start: 0.8794 (t) cc_final: 0.8414 (m) REVERT: aA 48 ARG cc_start: 0.8361 (ptt90) cc_final: 0.7981 (ptt90) REVERT: aA 53 LYS cc_start: 0.7464 (tmtt) cc_final: 0.7031 (tptp) REVERT: aA 78 GLU cc_start: 0.8610 (tt0) cc_final: 0.8183 (tt0) REVERT: aA 79 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7192 (tp30) REVERT: aA 86 ARG cc_start: 0.8449 (ttp80) cc_final: 0.7886 (ttp80) REVERT: aB 1 MET cc_start: 0.4204 (tmm) cc_final: 0.3902 (tmm) REVERT: aB 17 LYS cc_start: 0.8672 (mtpt) cc_final: 0.8292 (mtmm) REVERT: aB 28 LYS cc_start: 0.9019 (mttp) cc_final: 0.8613 (mttt) REVERT: aB 51 ILE cc_start: 0.8847 (mt) cc_final: 0.8555 (mm) REVERT: aB 87 ASP cc_start: 0.8784 (m-30) cc_final: 0.8007 (m-30) REVERT: aB 150 LYS cc_start: 0.9193 (tttp) cc_final: 0.8952 (ptpt) REVERT: aB 162 MET cc_start: 0.9507 (mmm) cc_final: 0.8947 (mmm) REVERT: aB 166 PHE cc_start: 0.8571 (m-80) cc_final: 0.7803 (m-80) REVERT: aB 168 TYR cc_start: 0.8702 (t80) cc_final: 0.8196 (t80) REVERT: aC 73 TYR cc_start: 0.8549 (t80) cc_final: 0.8110 (t80) REVERT: aC 141 LEU cc_start: 0.5599 (mt) cc_final: 0.5348 (mt) REVERT: aD 18 TYR cc_start: 0.8207 (m-80) cc_final: 0.7599 (m-10) REVERT: aD 91 TYR cc_start: 0.8592 (m-80) cc_final: 0.8365 (m-80) REVERT: aD 162 MET cc_start: 0.9388 (mmm) cc_final: 0.9033 (tmm) REVERT: aD 168 TYR cc_start: 0.8843 (t80) cc_final: 0.8592 (t80) REVERT: aE 79 GLU cc_start: 0.8487 (pm20) cc_final: 0.8223 (pm20) REVERT: aF 15 GLN cc_start: 0.7686 (mt0) cc_final: 0.7088 (mm-40) REVERT: aF 24 MET cc_start: 0.8159 (mtt) cc_final: 0.7873 (mtt) REVERT: aF 37 ARG cc_start: 0.8755 (mtt180) cc_final: 0.8546 (mtt180) REVERT: aF 61 LEU cc_start: 0.9122 (mt) cc_final: 0.8760 (mp) REVERT: aF 81 TYR cc_start: 0.9063 (t80) cc_final: 0.8657 (t80) REVERT: aF 87 ASP cc_start: 0.8520 (m-30) cc_final: 0.8057 (m-30) REVERT: aF 116 LYS cc_start: 0.9667 (tttt) cc_final: 0.9391 (tptt) REVERT: aF 119 TYR cc_start: 0.9256 (m-10) cc_final: 0.8385 (m-80) REVERT: aF 162 MET cc_start: 0.9548 (mmm) cc_final: 0.9202 (mmt) REVERT: aG 15 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8627 (mt-10) REVERT: aG 18 TYR cc_start: 0.8177 (m-80) cc_final: 0.7108 (m-80) REVERT: aG 20 SER cc_start: 0.8685 (m) cc_final: 0.8121 (m) REVERT: aG 57 ASP cc_start: 0.8672 (m-30) cc_final: 0.8324 (m-30) REVERT: aG 58 GLN cc_start: 0.9260 (mt0) cc_final: 0.9003 (mt0) REVERT: aG 147 GLU cc_start: 0.8873 (tp30) cc_final: 0.8595 (pm20) REVERT: aG 148 ASP cc_start: 0.8847 (m-30) cc_final: 0.8604 (m-30) REVERT: aH 10 ASN cc_start: 0.8602 (OUTLIER) cc_final: 0.7919 (t0) REVERT: aH 18 TYR cc_start: 0.8436 (m-80) cc_final: 0.8198 (m-80) REVERT: aH 26 LYS cc_start: 0.9044 (mtpt) cc_final: 0.8700 (mptt) REVERT: aH 63 SER cc_start: 0.8954 (p) cc_final: 0.8730 (t) REVERT: aH 66 THR cc_start: 0.9096 (m) cc_final: 0.8851 (m) REVERT: aH 117 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8309 (mt-10) REVERT: aI 17 ARG cc_start: 0.8581 (ptm160) cc_final: 0.8212 (ptt90) REVERT: aI 26 ARG cc_start: 0.8697 (mtp85) cc_final: 0.8484 (mtm-85) REVERT: aI 53 LYS cc_start: 0.8011 (mptm) cc_final: 0.7740 (tttt) REVERT: aI 80 MET cc_start: 0.8639 (mmt) cc_final: 0.8417 (mmp) REVERT: aI 134 ARG cc_start: 0.9143 (ttm110) cc_final: 0.8794 (ttp-110) REVERT: aI 145 SER cc_start: 0.7082 (m) cc_final: 0.6747 (p) REVERT: aI 167 ASP cc_start: 0.8647 (m-30) cc_final: 0.8396 (m-30) REVERT: aI 170 ILE cc_start: 0.8647 (pt) cc_final: 0.8388 (mt) REVERT: aJ 42 SER cc_start: 0.9025 (m) cc_final: 0.8781 (t) REVERT: aJ 166 PHE cc_start: 0.8483 (m-80) cc_final: 0.8261 (m-80) REVERT: aK 89 ASP cc_start: 0.8813 (t70) cc_final: 0.8405 (t0) REVERT: aK 91 TYR cc_start: 0.9013 (m-80) cc_final: 0.8365 (m-80) REVERT: aK 92 LEU cc_start: 0.9334 (tp) cc_final: 0.9054 (tp) REVERT: aK 104 VAL cc_start: 0.9366 (t) cc_final: 0.9109 (p) REVERT: aK 116 ARG cc_start: 0.9079 (mmt90) cc_final: 0.8867 (mmm-85) REVERT: aL 30 TYR cc_start: 0.8063 (t80) cc_final: 0.7658 (t80) REVERT: aL 39 ARG cc_start: 0.9115 (ttm170) cc_final: 0.8201 (tpp-160) REVERT: aL 92 LEU cc_start: 0.9151 (tp) cc_final: 0.8898 (tp) REVERT: aL 138 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7949 (tm-30) REVERT: aL 165 TYR cc_start: 0.8337 (m-80) cc_final: 0.8101 (m-80) REVERT: aM 33 ARG cc_start: 0.7971 (ptm160) cc_final: 0.7418 (ptt-90) REVERT: aM 43 LEU cc_start: 0.9393 (tp) cc_final: 0.9149 (tp) REVERT: aM 47 LEU cc_start: 0.9599 (mt) cc_final: 0.9349 (mt) REVERT: aM 156 ARG cc_start: 0.9389 (mmm-85) cc_final: 0.8456 (ptt90) REVERT: aM 194 ILE cc_start: 0.9342 (pp) cc_final: 0.9102 (tp) REVERT: aM 217 TYR cc_start: 0.9217 (m-80) cc_final: 0.8966 (m-80) REVERT: aM 275 PHE cc_start: 0.9043 (m-80) cc_final: 0.8833 (m-80) REVERT: aM 356 ARG cc_start: 0.9098 (ttt-90) cc_final: 0.8820 (ttt-90) REVERT: aM 401 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8449 (pm20) REVERT: aM 418 ASN cc_start: 0.8935 (p0) cc_final: 0.8467 (p0) REVERT: aM 451 ASP cc_start: 0.7588 (p0) cc_final: 0.7317 (p0) REVERT: aM 487 ASP cc_start: 0.8714 (p0) cc_final: 0.8489 (p0) REVERT: aM 574 GLN cc_start: 0.8477 (mm110) cc_final: 0.8273 (mm-40) REVERT: aM 590 GLU cc_start: 0.9217 (tp30) cc_final: 0.8871 (tp30) REVERT: aM 698 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6844 (tt0) REVERT: aM 796 SER cc_start: 0.8965 (p) cc_final: 0.8579 (p) REVERT: aM 807 TYR cc_start: 0.9079 (m-80) cc_final: 0.8632 (m-80) REVERT: aM 855 GLU cc_start: 0.9439 (mm-30) cc_final: 0.9167 (tt0) REVERT: aM 893 ASP cc_start: 0.8893 (m-30) cc_final: 0.8548 (m-30) REVERT: aM 927 ARG cc_start: 0.7986 (mtm-85) cc_final: 0.7429 (tpm170) REVERT: aM 936 PHE cc_start: 0.4697 (p90) cc_final: 0.4153 (p90) REVERT: aM 989 MET cc_start: 0.9144 (tpp) cc_final: 0.8875 (mmp) REVERT: aN 17 LYS cc_start: 0.8095 (mmtt) cc_final: 0.7840 (mtmt) REVERT: aN 54 GLU cc_start: 0.8991 (tp30) cc_final: 0.8508 (tm-30) REVERT: aN 87 ASP cc_start: 0.9328 (m-30) cc_final: 0.8994 (m-30) REVERT: aN 161 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8169 (tp30) REVERT: aO 36 ARG cc_start: 0.9305 (ttm170) cc_final: 0.9089 (ttp80) REVERT: aQ 29 ASN cc_start: 0.8875 (m-40) cc_final: 0.8617 (t0) REVERT: aQ 50 ARG cc_start: 0.8244 (ttp80) cc_final: 0.7667 (tpt90) REVERT: aQ 147 GLU cc_start: 0.8962 (mp0) cc_final: 0.8641 (mt-10) REVERT: aR 26 ARG cc_start: 0.8917 (mtt180) cc_final: 0.7871 (mmt-90) REVERT: aR 90 LEU cc_start: 0.9377 (tp) cc_final: 0.9145 (tp) REVERT: aR 116 THR cc_start: 0.9226 (m) cc_final: 0.8874 (p) REVERT: aR 159 TYR cc_start: 0.8741 (t80) cc_final: 0.8278 (t80) REVERT: bM 42 GLN cc_start: 0.8722 (tp-100) cc_final: 0.8396 (tp-100) REVERT: bM 58 GLN cc_start: 0.9180 (mt0) cc_final: 0.8865 (tp40) REVERT: bN 17 LYS cc_start: 0.7850 (mttt) cc_final: 0.7625 (ptpp) REVERT: bN 30 TYR cc_start: 0.8021 (t80) cc_final: 0.7490 (t80) REVERT: bN 45 SER cc_start: 0.8966 (t) cc_final: 0.8638 (m) REVERT: bN 58 LYS cc_start: 0.8152 (tttm) cc_final: 0.7612 (mmtt) REVERT: bN 117 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8289 (mp0) REVERT: bO 15 GLU cc_start: 0.8144 (pt0) cc_final: 0.7819 (pt0) REVERT: bO 93 ARG cc_start: 0.9071 (ttp-170) cc_final: 0.8781 (ttp80) REVERT: bP 18 TYR cc_start: 0.8222 (m-80) cc_final: 0.7759 (m-80) REVERT: bP 19 LEU cc_start: 0.8230 (mt) cc_final: 0.7802 (mt) REVERT: bP 36 LEU cc_start: 0.9117 (tt) cc_final: 0.8835 (tt) REVERT: bP 67 ARG cc_start: 0.8943 (mtm180) cc_final: 0.8481 (mtt-85) REVERT: bP 161 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7607 (mt-10) REVERT: bQ 7 LYS cc_start: 0.8459 (mttm) cc_final: 0.8205 (tttp) REVERT: bQ 30 PHE cc_start: 0.9231 (t80) cc_final: 0.8725 (t80) REVERT: bQ 47 ASN cc_start: 0.9270 (m-40) cc_final: 0.8936 (m-40) REVERT: bQ 72 ASN cc_start: 0.6061 (OUTLIER) cc_final: 0.5664 (t0) REVERT: bQ 79 GLU cc_start: 0.9293 (pt0) cc_final: 0.8861 (tp30) REVERT: bQ 116 ARG cc_start: 0.7780 (mtp180) cc_final: 0.7533 (mtp85) REVERT: bQ 117 GLU cc_start: 0.9112 (mm-30) cc_final: 0.8857 (mm-30) REVERT: bR 8 VAL cc_start: 0.9316 (t) cc_final: 0.9065 (p) REVERT: bR 24 MET cc_start: 0.9543 (mmt) cc_final: 0.8938 (mtt) REVERT: bR 58 LYS cc_start: 0.9085 (tttt) cc_final: 0.8843 (mmtt) REVERT: bR 81 TYR cc_start: 0.8952 (t80) cc_final: 0.8359 (t80) REVERT: bR 119 TYR cc_start: 0.9010 (m-10) cc_final: 0.8779 (m-10) REVERT: bR 120 ASN cc_start: 0.8458 (m-40) cc_final: 0.8206 (m110) REVERT: bR 134 GLN cc_start: 0.8588 (tp40) cc_final: 0.8354 (mm-40) REVERT: bR 165 TYR cc_start: 0.8594 (m-80) cc_final: 0.8167 (m-10) REVERT: bS 47 ASN cc_start: 0.9071 (m-40) cc_final: 0.8707 (m-40) REVERT: bS 48 ARG cc_start: 0.8273 (ttp-170) cc_final: 0.8052 (ttp80) REVERT: bS 57 ASP cc_start: 0.8978 (m-30) cc_final: 0.8768 (m-30) REVERT: bS 86 ARG cc_start: 0.9213 (ttm170) cc_final: 0.8819 (mtt-85) REVERT: bS 90 TYR cc_start: 0.8603 (m-10) cc_final: 0.7445 (m-80) REVERT: bS 112 LEU cc_start: 0.9064 (mt) cc_final: 0.8818 (mt) REVERT: bS 126 ILE cc_start: 0.8826 (pt) cc_final: 0.8237 (tp) REVERT: bS 173 MET cc_start: 0.8333 (mmt) cc_final: 0.8035 (tpp) REVERT: bT 76 TYR cc_start: 0.8351 (t80) cc_final: 0.7927 (t80) REVERT: bT 80 ARG cc_start: 0.8474 (mtm-85) cc_final: 0.8230 (mtm180) REVERT: bT 126 ILE cc_start: 0.8947 (OUTLIER) cc_final: 0.8647 (mt) REVERT: bT 134 GLN cc_start: 0.9198 (tp40) cc_final: 0.8913 (tp-100) REVERT: bT 137 LYS cc_start: 0.8860 (tttt) cc_final: 0.8543 (ttmt) REVERT: bT 138 GLU cc_start: 0.8908 (mt-10) cc_final: 0.8671 (mp0) REVERT: bU 17 ARG cc_start: 0.6982 (ptm160) cc_final: 0.6474 (ttp-110) REVERT: bU 18 TYR cc_start: 0.8410 (m-80) cc_final: 0.8034 (m-10) REVERT: bU 36 ARG cc_start: 0.7672 (ttm-80) cc_final: 0.7433 (ttt180) REVERT: bU 48 ARG cc_start: 0.7403 (ptm160) cc_final: 0.6805 (ptp90) REVERT: bU 76 TYR cc_start: 0.8744 (t80) cc_final: 0.8301 (t80) REVERT: bU 86 ARG cc_start: 0.8097 (ttp80) cc_final: 0.7654 (ttp80) REVERT: bU 97 TYR cc_start: 0.8000 (m-10) cc_final: 0.7207 (m-10) REVERT: bU 136 MET cc_start: 0.8034 (mtp) cc_final: 0.7750 (mtp) REVERT: bV 12 SER cc_start: 0.8677 (m) cc_final: 0.7530 (p) REVERT: bV 19 LEU cc_start: 0.8897 (mt) cc_final: 0.8623 (tt) REVERT: bV 25 GLU cc_start: 0.9547 (tm-30) cc_final: 0.9257 (mm-30) REVERT: bV 36 LEU cc_start: 0.7367 (pp) cc_final: 0.7071 (tt) REVERT: bV 47 ASN cc_start: 0.9146 (m-40) cc_final: 0.8919 (m110) REVERT: bV 126 ILE cc_start: 0.8656 (pp) cc_final: 0.8420 (mt) REVERT: bV 165 TYR cc_start: 0.7639 (m-80) cc_final: 0.6931 (m-80) REVERT: bW 76 TYR cc_start: 0.9097 (t80) cc_final: 0.8557 (t80) REVERT: bW 81 THR cc_start: 0.9394 (p) cc_final: 0.9125 (t) REVERT: bW 91 TYR cc_start: 0.8811 (m-80) cc_final: 0.8209 (m-80) REVERT: bW 136 MET cc_start: 0.9076 (mtp) cc_final: 0.8687 (mtp) REVERT: bX 12 SER cc_start: 0.9139 (m) cc_final: 0.8783 (t) REVERT: bX 33 THR cc_start: 0.8412 (m) cc_final: 0.8099 (p) REVERT: bX 47 ASN cc_start: 0.8997 (m-40) cc_final: 0.8543 (m-40) REVERT: bX 76 TYR cc_start: 0.7759 (t80) cc_final: 0.7317 (t80) REVERT: bX 87 ASP cc_start: 0.9332 (m-30) cc_final: 0.8599 (m-30) REVERT: bX 93 ARG cc_start: 0.8489 (ttp80) cc_final: 0.8020 (ttp80) REVERT: bX 103 ASP cc_start: 0.9033 (t70) cc_final: 0.8663 (t0) REVERT: bX 108 ASP cc_start: 0.9232 (m-30) cc_final: 0.8994 (m-30) REVERT: bX 126 ILE cc_start: 0.8927 (pp) cc_final: 0.8710 (mm) REVERT: bX 150 LYS cc_start: 0.9598 (mmmm) cc_final: 0.9361 (mttm) REVERT: bY 7 THR cc_start: 0.7994 (m) cc_final: 0.7584 (p) REVERT: bY 33 TYR cc_start: 0.7680 (t80) cc_final: 0.7391 (t80) REVERT: bY 40 GLN cc_start: 0.9434 (tp-100) cc_final: 0.8995 (tp40) REVERT: bY 52 LYS cc_start: 0.8137 (ttmt) cc_final: 0.7881 (ttpt) REVERT: cC 36 ARG cc_start: 0.9115 (ttp-110) cc_final: 0.8722 (tpt170) REVERT: cC 42 GLN cc_start: 0.9495 (tp40) cc_final: 0.8994 (tp-100) REVERT: cD 94 TYR cc_start: 0.8910 (m-80) cc_final: 0.8636 (m-80) REVERT: cE 90 TYR cc_start: 0.8750 (m-10) cc_final: 0.8509 (m-10) REVERT: cF 24 MET cc_start: 0.9400 (ttt) cc_final: 0.9112 (tpt) REVERT: cF 39 ARG cc_start: 0.9342 (mmm160) cc_final: 0.9038 (mmp80) REVERT: dA 6 THR cc_start: 0.8740 (t) cc_final: 0.8453 (m) REVERT: dA 39 ARG cc_start: 0.8419 (ttm170) cc_final: 0.8141 (mmt-90) REVERT: dA 48 ARG cc_start: 0.8330 (ptt90) cc_final: 0.7977 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7389 (tmtt) cc_final: 0.6906 (tptp) REVERT: dA 79 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7141 (tp30) REVERT: dA 144 LEU cc_start: 0.8296 (mt) cc_final: 0.7942 (mt) REVERT: dB 12 SER cc_start: 0.8995 (m) cc_final: 0.8783 (t) REVERT: dB 17 LYS cc_start: 0.8760 (mtpt) cc_final: 0.8388 (mtmm) REVERT: dB 28 LYS cc_start: 0.8886 (mttp) cc_final: 0.8516 (mttt) REVERT: dB 87 ASP cc_start: 0.8644 (m-30) cc_final: 0.7992 (m-30) REVERT: dB 162 MET cc_start: 0.9530 (mmm) cc_final: 0.9092 (mmm) REVERT: dB 166 PHE cc_start: 0.8561 (m-80) cc_final: 0.8196 (m-80) REVERT: dB 168 TYR cc_start: 0.8822 (t80) cc_final: 0.8168 (t80) REVERT: dB 170 CYS cc_start: 0.8961 (m) cc_final: 0.8669 (m) REVERT: dC 73 TYR cc_start: 0.8723 (t80) cc_final: 0.8440 (t80) REVERT: dD 91 TYR cc_start: 0.8042 (m-80) cc_final: 0.6988 (m-80) REVERT: dD 139 VAL cc_start: 0.8778 (t) cc_final: 0.8554 (p) REVERT: dD 150 LYS cc_start: 0.9312 (tmtp) cc_final: 0.9064 (tptp) REVERT: dD 162 MET cc_start: 0.9270 (mmm) cc_final: 0.8367 (tmm) REVERT: dD 168 TYR cc_start: 0.8417 (t80) cc_final: 0.8151 (t80) REVERT: dF 61 LEU cc_start: 0.9093 (mt) cc_final: 0.8750 (mp) REVERT: dF 81 TYR cc_start: 0.9131 (t80) cc_final: 0.8747 (t80) REVERT: dF 87 ASP cc_start: 0.8563 (m-30) cc_final: 0.8219 (m-30) REVERT: dF 108 ASP cc_start: 0.8051 (m-30) cc_final: 0.7817 (m-30) REVERT: dF 116 LYS cc_start: 0.9580 (tttt) cc_final: 0.9199 (tppt) REVERT: dF 119 TYR cc_start: 0.9268 (m-10) cc_final: 0.8497 (m-80) REVERT: dF 120 ASN cc_start: 0.9271 (m-40) cc_final: 0.8879 (m110) REVERT: dF 140 THR cc_start: 0.9206 (m) cc_final: 0.8985 (m) REVERT: dF 162 MET cc_start: 0.9493 (mmm) cc_final: 0.9185 (mmt) REVERT: dG 15 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8513 (mt-10) REVERT: dG 18 TYR cc_start: 0.8189 (m-80) cc_final: 0.7009 (m-80) REVERT: dG 26 ARG cc_start: 0.9160 (mtp85) cc_final: 0.8898 (ttm110) REVERT: dG 57 ASP cc_start: 0.8727 (m-30) cc_final: 0.8383 (m-30) REVERT: dG 61 GLN cc_start: 0.9488 (tt0) cc_final: 0.9216 (tm-30) REVERT: dG 124 THR cc_start: 0.9035 (m) cc_final: 0.8800 (p) REVERT: dG 147 GLU cc_start: 0.8894 (tp30) cc_final: 0.8627 (pm20) REVERT: dH 10 ASN cc_start: 0.8664 (OUTLIER) cc_final: 0.7976 (t0) REVERT: dH 18 TYR cc_start: 0.8448 (m-80) cc_final: 0.8181 (m-80) REVERT: dH 66 THR cc_start: 0.9113 (m) cc_final: 0.8866 (m) REVERT: dH 81 TYR cc_start: 0.9090 (t80) cc_final: 0.8858 (t80) REVERT: dH 117 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8293 (mt-10) REVERT: dH 165 TYR cc_start: 0.8668 (m-80) cc_final: 0.8455 (m-10) REVERT: dI 17 ARG cc_start: 0.8620 (ptm160) cc_final: 0.8216 (ptt90) REVERT: dI 26 ARG cc_start: 0.8714 (mtp85) cc_final: 0.8502 (mtm-85) REVERT: dI 53 LYS cc_start: 0.7967 (mptm) cc_final: 0.7654 (tttt) REVERT: dI 80 MET cc_start: 0.8604 (mmt) cc_final: 0.8382 (mmp) REVERT: dI 145 SER cc_start: 0.6921 (m) cc_final: 0.6569 (p) REVERT: dI 165 TYR cc_start: 0.8453 (m-80) cc_final: 0.8243 (m-80) REVERT: dI 167 ASP cc_start: 0.8544 (m-30) cc_final: 0.8324 (m-30) REVERT: dJ 42 SER cc_start: 0.9037 (m) cc_final: 0.8759 (t) REVERT: dJ 166 PHE cc_start: 0.8563 (m-80) cc_final: 0.8122 (m-80) REVERT: dK 63 ARG cc_start: 0.9211 (mmm160) cc_final: 0.8751 (mmm160) REVERT: dK 89 ASP cc_start: 0.8921 (t70) cc_final: 0.8587 (t0) REVERT: dK 91 TYR cc_start: 0.9103 (m-80) cc_final: 0.8225 (m-80) REVERT: dK 104 VAL cc_start: 0.9420 (t) cc_final: 0.9193 (p) REVERT: dL 50 ASN cc_start: 0.9561 (m-40) cc_final: 0.8902 (t0) REVERT: dL 92 LEU cc_start: 0.9277 (tp) cc_final: 0.8934 (tp) REVERT: dL 99 MET cc_start: 0.8773 (ttp) cc_final: 0.8563 (ttp) REVERT: dL 138 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8156 (tm-30) REVERT: dM 33 ARG cc_start: 0.8040 (ptm160) cc_final: 0.7495 (ptt-90) REVERT: dM 43 LEU cc_start: 0.9399 (tp) cc_final: 0.9176 (tp) REVERT: dM 47 LEU cc_start: 0.9595 (mt) cc_final: 0.9363 (mt) REVERT: dM 156 ARG cc_start: 0.9417 (mmm-85) cc_final: 0.8481 (ptt90) REVERT: dM 194 ILE cc_start: 0.9346 (pp) cc_final: 0.9014 (tp) REVERT: dM 275 PHE cc_start: 0.9066 (m-80) cc_final: 0.8843 (m-80) REVERT: dM 356 ARG cc_start: 0.9079 (ttt-90) cc_final: 0.8747 (ttt-90) REVERT: dM 401 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8191 (pm20) REVERT: dM 418 ASN cc_start: 0.8981 (p0) cc_final: 0.8509 (p0) REVERT: dM 451 ASP cc_start: 0.7606 (p0) cc_final: 0.7332 (p0) REVERT: dM 590 GLU cc_start: 0.9308 (tp30) cc_final: 0.8954 (tp30) REVERT: dM 698 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6899 (mt-10) REVERT: dM 796 SER cc_start: 0.8931 (p) cc_final: 0.8538 (p) REVERT: dM 807 TYR cc_start: 0.9021 (m-80) cc_final: 0.8561 (m-80) REVERT: dM 836 GLN cc_start: 0.9211 (mt0) cc_final: 0.8952 (tm-30) REVERT: dM 855 GLU cc_start: 0.9426 (mm-30) cc_final: 0.9192 (tt0) REVERT: dM 893 ASP cc_start: 0.8742 (m-30) cc_final: 0.8417 (m-30) REVERT: dM 927 ARG cc_start: 0.8006 (mtm-85) cc_final: 0.7579 (tpt170) REVERT: dM 989 MET cc_start: 0.9188 (tpp) cc_final: 0.8877 (mmp) REVERT: dN 37 ARG cc_start: 0.9137 (mtt90) cc_final: 0.8782 (mtt-85) REVERT: dN 54 GLU cc_start: 0.9007 (tp30) cc_final: 0.8546 (tp30) REVERT: dN 87 ASP cc_start: 0.9321 (m-30) cc_final: 0.8992 (m-30) REVERT: dN 161 GLU cc_start: 0.8438 (mm-30) cc_final: 0.7462 (tp30) REVERT: dN 168 TYR cc_start: 0.8764 (t80) cc_final: 0.8549 (t80) REVERT: dO 36 ARG cc_start: 0.9269 (ttm170) cc_final: 0.9055 (ttp80) REVERT: dP 80 ARG cc_start: 0.8680 (mtt180) cc_final: 0.8427 (mtm180) REVERT: dQ 29 ASN cc_start: 0.8926 (m-40) cc_final: 0.8604 (t0) REVERT: dQ 50 ARG cc_start: 0.8262 (ttp80) cc_final: 0.7742 (tpt90) REVERT: dQ 143 LEU cc_start: 0.8671 (mt) cc_final: 0.8383 (mt) REVERT: dR 26 ARG cc_start: 0.8981 (mtt180) cc_final: 0.8053 (mmt-90) REVERT: dR 90 LEU cc_start: 0.9394 (tp) cc_final: 0.9125 (tp) REVERT: dR 116 THR cc_start: 0.9222 (m) cc_final: 0.8885 (p) REVERT: dR 159 TYR cc_start: 0.8783 (t80) cc_final: 0.8301 (t80) REVERT: dR 166 GLU cc_start: 0.8617 (mp0) cc_final: 0.8409 (mp0) REVERT: eM 42 GLN cc_start: 0.8494 (tp-100) cc_final: 0.8271 (tp40) REVERT: eM 58 GLN cc_start: 0.9190 (mt0) cc_final: 0.8897 (tt0) REVERT: eM 62 LYS cc_start: 0.9308 (tptm) cc_final: 0.8993 (mmtm) REVERT: eM 173 MET cc_start: 0.8861 (mmp) cc_final: 0.8386 (mmp) REVERT: eN 30 TYR cc_start: 0.8178 (t80) cc_final: 0.7578 (t80) REVERT: eN 58 LYS cc_start: 0.8144 (tttm) cc_final: 0.7618 (mmtt) REVERT: eN 117 GLU cc_start: 0.8639 (mt-10) cc_final: 0.8199 (mp0) REVERT: eO 15 GLU cc_start: 0.8110 (pt0) cc_final: 0.7754 (pt0) REVERT: eO 93 ARG cc_start: 0.9068 (ttp-170) cc_final: 0.8816 (ttp80) REVERT: eP 18 TYR cc_start: 0.8298 (m-80) cc_final: 0.7728 (m-80) REVERT: eP 19 LEU cc_start: 0.8257 (mt) cc_final: 0.7799 (mt) REVERT: eP 53 LYS cc_start: 0.8648 (tttm) cc_final: 0.8419 (ttmm) REVERT: eP 67 ARG cc_start: 0.8863 (mtm180) cc_final: 0.8295 (mtt-85) REVERT: eP 99 MET cc_start: 0.9117 (tmm) cc_final: 0.8652 (tmm) REVERT: eQ 7 LYS cc_start: 0.8449 (mttm) cc_final: 0.8133 (tttp) REVERT: eQ 24 LEU cc_start: 0.9531 (mt) cc_final: 0.9290 (mt) REVERT: eQ 30 PHE cc_start: 0.9156 (t80) cc_final: 0.8891 (t80) REVERT: eQ 47 ASN cc_start: 0.9217 (m-40) cc_final: 0.8895 (m-40) REVERT: eQ 58 GLN cc_start: 0.9335 (tt0) cc_final: 0.9034 (tm-30) REVERT: eQ 72 ASN cc_start: 0.6085 (OUTLIER) cc_final: 0.5712 (t0) REVERT: eQ 79 GLU cc_start: 0.9322 (pt0) cc_final: 0.8983 (tp30) REVERT: eQ 116 ARG cc_start: 0.7634 (mtp180) cc_final: 0.7362 (mtp85) REVERT: eR 8 VAL cc_start: 0.9326 (t) cc_final: 0.9071 (p) REVERT: eR 24 MET cc_start: 0.9519 (mmt) cc_final: 0.9129 (mmt) REVERT: eR 56 VAL cc_start: 0.9430 (t) cc_final: 0.9176 (p) REVERT: eR 58 LYS cc_start: 0.9115 (tttt) cc_final: 0.8871 (mmtt) REVERT: eR 81 TYR cc_start: 0.8919 (t80) cc_final: 0.8234 (t80) REVERT: eR 119 TYR cc_start: 0.8982 (m-10) cc_final: 0.8733 (m-10) REVERT: eR 120 ASN cc_start: 0.8582 (m-40) cc_final: 0.8347 (m110) REVERT: eR 165 TYR cc_start: 0.8663 (m-80) cc_final: 0.8252 (m-10) REVERT: eS 86 ARG cc_start: 0.9190 (ttm170) cc_final: 0.8801 (mtt-85) REVERT: eS 90 TYR cc_start: 0.8791 (m-10) cc_final: 0.7735 (m-80) REVERT: eS 112 LEU cc_start: 0.9031 (mt) cc_final: 0.8729 (mt) REVERT: eS 126 ILE cc_start: 0.8786 (pt) cc_final: 0.8146 (tp) REVERT: eS 138 ASN cc_start: 0.8542 (m-40) cc_final: 0.8292 (t0) REVERT: eS 173 MET cc_start: 0.8416 (mmt) cc_final: 0.8161 (tpp) REVERT: eT 76 TYR cc_start: 0.8457 (t80) cc_final: 0.8058 (t80) REVERT: eT 80 ARG cc_start: 0.8483 (mtm-85) cc_final: 0.8246 (mtm180) REVERT: eT 126 ILE cc_start: 0.8952 (OUTLIER) cc_final: 0.8680 (mt) REVERT: eT 134 GLN cc_start: 0.9263 (tp40) cc_final: 0.8927 (tp-100) REVERT: eT 137 LYS cc_start: 0.8907 (tttt) cc_final: 0.8657 (ttmt) REVERT: eU 17 ARG cc_start: 0.7240 (ptm160) cc_final: 0.6777 (ttp-110) REVERT: eU 18 TYR cc_start: 0.8410 (m-80) cc_final: 0.8147 (m-10) REVERT: eU 35 GLU cc_start: 0.8450 (tp30) cc_final: 0.8187 (mt-10) REVERT: eU 36 ARG cc_start: 0.8231 (ttm-80) cc_final: 0.7914 (ptm160) REVERT: eU 48 ARG cc_start: 0.7471 (ptm160) cc_final: 0.6848 (ptp90) REVERT: eU 51 ILE cc_start: 0.8785 (mt) cc_final: 0.8584 (mm) REVERT: eU 76 TYR cc_start: 0.8816 (t80) cc_final: 0.8320 (t80) REVERT: eU 86 ARG cc_start: 0.8203 (ttp80) cc_final: 0.7679 (ttp80) REVERT: eU 88 LEU cc_start: 0.9283 (mt) cc_final: 0.9072 (mt) REVERT: eU 97 TYR cc_start: 0.8268 (m-10) cc_final: 0.7681 (m-10) REVERT: eU 136 MET cc_start: 0.8056 (mtp) cc_final: 0.7736 (mtp) REVERT: eU 173 MET cc_start: 0.8499 (mmt) cc_final: 0.8238 (mmm) REVERT: eV 24 MET cc_start: 0.8826 (mmt) cc_final: 0.8532 (mmt) REVERT: eV 43 VAL cc_start: 0.8093 (t) cc_final: 0.7825 (p) REVERT: eV 54 GLU cc_start: 0.9465 (mt-10) cc_final: 0.9218 (mt-10) REVERT: eV 99 MET cc_start: 0.9052 (tmm) cc_final: 0.8476 (tmm) REVERT: eV 124 VAL cc_start: 0.7953 (t) cc_final: 0.7677 (t) REVERT: eV 126 ILE cc_start: 0.8661 (pp) cc_final: 0.8454 (mt) REVERT: eV 139 VAL cc_start: 0.8921 (t) cc_final: 0.8635 (p) REVERT: eV 165 TYR cc_start: 0.7871 (m-80) cc_final: 0.6977 (m-80) REVERT: eW 45 THR cc_start: 0.9151 (t) cc_final: 0.8848 (p) REVERT: eW 76 TYR cc_start: 0.8954 (t80) cc_final: 0.8228 (t80) REVERT: eW 83 THR cc_start: 0.8536 (p) cc_final: 0.7819 (p) REVERT: eW 91 TYR cc_start: 0.8926 (m-80) cc_final: 0.8423 (m-80) REVERT: eW 129 VAL cc_start: 0.8365 (t) cc_final: 0.8135 (t) REVERT: eW 136 MET cc_start: 0.9156 (mtp) cc_final: 0.8786 (mtp) REVERT: eX 12 SER cc_start: 0.9115 (m) cc_final: 0.8913 (t) REVERT: eX 15 GLN cc_start: 0.9393 (mt0) cc_final: 0.9025 (mt0) REVERT: eX 17 LYS cc_start: 0.9143 (mttt) cc_final: 0.8928 (mptt) REVERT: eX 33 THR cc_start: 0.8748 (m) cc_final: 0.8481 (p) REVERT: eX 47 ASN cc_start: 0.9104 (m-40) cc_final: 0.8662 (m-40) REVERT: eX 62 TYR cc_start: 0.6979 (m-80) cc_final: 0.6407 (t80) REVERT: eX 76 TYR cc_start: 0.7674 (t80) cc_final: 0.7340 (t80) REVERT: eX 93 ARG cc_start: 0.8650 (ttp80) cc_final: 0.8221 (ttp80) REVERT: eX 99 MET cc_start: 0.9006 (tmm) cc_final: 0.8617 (tmm) REVERT: eX 103 ASP cc_start: 0.9202 (t70) cc_final: 0.8763 (t0) REVERT: eX 108 ASP cc_start: 0.9219 (m-30) cc_final: 0.8937 (m-30) REVERT: eX 126 ILE cc_start: 0.8978 (pp) cc_final: 0.8745 (mm) REVERT: eY 7 THR cc_start: 0.7881 (m) cc_final: 0.7664 (p) REVERT: eY 26 TYR cc_start: 0.7730 (t80) cc_final: 0.7434 (t80) REVERT: fC 42 GLN cc_start: 0.9407 (tp40) cc_final: 0.8963 (tp-100) REVERT: fD 67 ARG cc_start: 0.8528 (mtm180) cc_final: 0.8178 (mtm-85) REVERT: fD 94 TYR cc_start: 0.8945 (m-80) cc_final: 0.8706 (m-80) REVERT: fE 28 LYS cc_start: 0.9678 (tttp) cc_final: 0.9463 (ttpp) REVERT: fE 90 TYR cc_start: 0.8629 (m-10) cc_final: 0.8264 (m-10) REVERT: fF 24 MET cc_start: 0.9395 (ttt) cc_final: 0.9186 (tpt) REVERT: fF 35 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9134 (tm-30) REVERT: fF 39 ARG cc_start: 0.9392 (mmm160) cc_final: 0.9144 (mmp80) REVERT: fF 87 ASP cc_start: 0.8863 (m-30) cc_final: 0.8641 (m-30) REVERT: fF 90 TYR cc_start: 0.9260 (t80) cc_final: 0.9047 (t80) outliers start: 52 outliers final: 16 residues processed: 5054 average time/residue: 1.0251 time to fit residues: 8807.9124 Evaluate side-chains 4380 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 4358 time to evaluate : 8.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 119 TYR Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain bO residue 72 ASN Chi-restraints excluded: chain bQ residue 72 ASN Chi-restraints excluded: chain bT residue 126 ILE Chi-restraints excluded: chain bV residue 134 GLN Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain dA residue 119 TYR Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eQ residue 72 ASN Chi-restraints excluded: chain eT residue 126 ILE Chi-restraints excluded: chain eX residue 77 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1307 optimal weight: 8.9990 chunk 1173 optimal weight: 2.9990 chunk 651 optimal weight: 20.0000 chunk 400 optimal weight: 0.6980 chunk 791 optimal weight: 20.0000 chunk 626 optimal weight: 50.0000 chunk 1213 optimal weight: 0.7980 chunk 469 optimal weight: 0.0070 chunk 737 optimal weight: 9.9990 chunk 903 optimal weight: 4.9990 chunk 1405 optimal weight: 4.9990 overall best weight: 1.9002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aB 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aB 47 ASN ** aB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aC 60 GLN aG 47 ASN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN aJ 120 ASN aJ 134 GLN aK 138 ASN aL 2 GLN aL 10 ASN aL 120 ASN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 257 GLN ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 370 GLN ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 422 GLN aM 485 ASN ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 848 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aN 47 ASN aN 120 ASN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 54 GLN aO 61 GLN aO 138 ASN aR 68 GLN bN 2 GLN bO 174 GLN bP 131 GLN bP 134 GLN bQ 54 GLN bR 15 GLN bR 113 ASN bR 120 ASN bR 134 GLN bS 174 GLN bT 2 GLN bT 10 ASN bT 113 ASN bU 58 GLN bU 120 ASN bU 174 GLN bV 47 ASN bV 131 GLN bW 42 GLN ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cD 120 ASN cF 15 GLN dA 54 GLN dB 2 GLN dB 47 ASN ** dC 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dE 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dG 47 ASN dG 120 ASN ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 113 ASN dI 174 GLN dJ 134 GLN dL 2 GLN dL 10 ASN dL 120 ASN dM 257 GLN ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 370 GLN ** dM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 422 GLN dM 447 GLN dM 485 ASN dM 583 ASN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 841 GLN ** dM 848 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 928 GLN dN 120 ASN dO 54 GLN dO 61 GLN dO 138 ASN dP 134 GLN eO 120 ASN eP 134 GLN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eQ 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eR 15 GLN ** eR 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** eR 113 ASN ** eR 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** eS 42 GLN ** eS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 2 GLN eT 113 ASN eU 120 ASN eU 174 GLN ** eV 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eW 42 GLN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fD 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7762 moved from start: 0.2627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 113126 Z= 0.257 Angle : 0.679 12.311 154326 Z= 0.336 Chirality : 0.040 0.268 17828 Planarity : 0.004 0.054 20222 Dihedral : 8.015 81.923 20745 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.38 % Favored : 98.61 % Rotamer: Outliers : 4.49 % Allowed : 18.90 % Favored : 76.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.50 (0.07), residues: 15276 helix: 2.20 (0.04), residues: 12104 sheet: 0.86 (0.55), residues: 86 loop : -0.52 (0.11), residues: 3086 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPdM 419 HIS 0.002 0.001 HISaM 453 PHE 0.042 0.002 PHEdO 60 TYR 0.027 0.002 TYRdB 91 ARG 0.008 0.001 ARGaF 110 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4880 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 4477 time to evaluate : 8.844 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 18 TYR cc_start: 0.8540 (m-80) cc_final: 0.8290 (m-80) REVERT: aA 19 LEU cc_start: 0.8868 (mm) cc_final: 0.8611 (mm) REVERT: aA 36 ARG cc_start: 0.7748 (ttp80) cc_final: 0.7489 (tpp-160) REVERT: aA 48 ARG cc_start: 0.8365 (ptt90) cc_final: 0.8144 (ptt90) REVERT: aA 53 LYS cc_start: 0.7388 (tmtt) cc_final: 0.7108 (tptt) REVERT: aA 91 TYR cc_start: 0.8320 (m-80) cc_final: 0.8031 (m-80) REVERT: aA 112 LEU cc_start: 0.8539 (mt) cc_final: 0.8161 (mp) REVERT: aB 18 TYR cc_start: 0.7456 (m-80) cc_final: 0.7042 (m-80) REVERT: aB 87 ASP cc_start: 0.8638 (m-30) cc_final: 0.7890 (m-30) REVERT: aB 126 ILE cc_start: 0.7427 (pt) cc_final: 0.7129 (tt) REVERT: aB 150 LYS cc_start: 0.9240 (tttp) cc_final: 0.8969 (ptpt) REVERT: aB 166 PHE cc_start: 0.8313 (m-80) cc_final: 0.7945 (m-80) REVERT: aB 168 TYR cc_start: 0.8754 (t80) cc_final: 0.8157 (t80) REVERT: aC 73 TYR cc_start: 0.8622 (t80) cc_final: 0.8216 (t80) REVERT: aD 18 TYR cc_start: 0.8389 (m-80) cc_final: 0.7818 (m-80) REVERT: aD 107 LEU cc_start: 0.8819 (mt) cc_final: 0.8585 (mt) REVERT: aD 134 GLN cc_start: 0.8780 (mt0) cc_final: 0.8521 (mp10) REVERT: aD 138 GLU cc_start: 0.9233 (mm-30) cc_final: 0.8877 (mm-30) REVERT: aD 139 VAL cc_start: 0.9215 (m) cc_final: 0.8999 (p) REVERT: aD 162 MET cc_start: 0.9154 (mmm) cc_final: 0.8895 (tmm) REVERT: aD 168 TYR cc_start: 0.8950 (t80) cc_final: 0.8566 (t80) REVERT: aF 67 ARG cc_start: 0.8299 (mtm180) cc_final: 0.7959 (mtm110) REVERT: aF 115 LEU cc_start: 0.9465 (tp) cc_final: 0.9129 (tp) REVERT: aF 116 LYS cc_start: 0.9725 (tttt) cc_final: 0.9520 (tppt) REVERT: aF 119 TYR cc_start: 0.9051 (m-10) cc_final: 0.8490 (m-80) REVERT: aF 162 MET cc_start: 0.9440 (mmm) cc_final: 0.9066 (mmt) REVERT: aG 17 ARG cc_start: 0.7645 (ptp90) cc_final: 0.7153 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8252 (m-80) cc_final: 0.7907 (m-80) REVERT: aG 57 ASP cc_start: 0.8639 (m-30) cc_final: 0.8363 (m-30) REVERT: aG 61 GLN cc_start: 0.9416 (tt0) cc_final: 0.9134 (tm-30) REVERT: aG 76 TYR cc_start: 0.8355 (t80) cc_final: 0.7978 (t80) REVERT: aG 80 MET cc_start: 0.8562 (mmp) cc_final: 0.8348 (mmm) REVERT: aH 10 ASN cc_start: 0.8689 (OUTLIER) cc_final: 0.8039 (t0) REVERT: aH 26 LYS cc_start: 0.8979 (mtpt) cc_final: 0.8621 (mptt) REVERT: aI 17 ARG cc_start: 0.8565 (ptm160) cc_final: 0.8192 (ptt90) REVERT: aI 26 ARG cc_start: 0.8624 (mtp85) cc_final: 0.8384 (mtm-85) REVERT: aI 53 LYS cc_start: 0.7727 (mptm) cc_final: 0.7455 (tttt) REVERT: aI 80 MET cc_start: 0.8388 (mmt) cc_final: 0.8173 (mmp) REVERT: aI 167 ASP cc_start: 0.8663 (m-30) cc_final: 0.8451 (m-30) REVERT: aI 170 ILE cc_start: 0.8767 (pt) cc_final: 0.8563 (mt) REVERT: aJ 1 MET cc_start: 0.5532 (tpt) cc_final: 0.5313 (tpt) REVERT: aJ 78 THR cc_start: 0.9394 (m) cc_final: 0.9194 (p) REVERT: aJ 167 ASP cc_start: 0.9334 (m-30) cc_final: 0.8887 (m-30) REVERT: aK 46 GLU cc_start: 0.9369 (mm-30) cc_final: 0.9090 (mt-10) REVERT: aK 48 ARG cc_start: 0.8634 (ptt-90) cc_final: 0.8400 (ptp90) REVERT: aK 63 ARG cc_start: 0.8859 (mmm160) cc_final: 0.8411 (ttm110) REVERT: aK 91 TYR cc_start: 0.9174 (m-80) cc_final: 0.8284 (m-80) REVERT: aK 117 GLU cc_start: 0.8451 (mp0) cc_final: 0.8193 (mp0) REVERT: aK 120 ASN cc_start: 0.8603 (m110) cc_final: 0.8347 (m110) REVERT: aK 131 GLU cc_start: 0.8974 (mt-10) cc_final: 0.8625 (mt-10) REVERT: aL 10 ASN cc_start: 0.8897 (m-40) cc_final: 0.8448 (m110) REVERT: aL 18 TYR cc_start: 0.8302 (m-80) cc_final: 0.7609 (m-80) REVERT: aL 30 TYR cc_start: 0.8413 (t80) cc_final: 0.8008 (t80) REVERT: aL 39 ARG cc_start: 0.9108 (ttm170) cc_final: 0.8593 (mmp80) REVERT: aL 103 ASP cc_start: 0.8902 (t0) cc_final: 0.8584 (t0) REVERT: aL 165 TYR cc_start: 0.8666 (m-80) cc_final: 0.7962 (m-80) REVERT: aM 33 ARG cc_start: 0.8100 (ptm160) cc_final: 0.7605 (ptt-90) REVERT: aM 43 LEU cc_start: 0.9403 (tp) cc_final: 0.9165 (tp) REVERT: aM 47 LEU cc_start: 0.9527 (mt) cc_final: 0.9285 (mt) REVERT: aM 156 ARG cc_start: 0.9263 (mmm-85) cc_final: 0.8260 (ptt90) REVERT: aM 194 ILE cc_start: 0.9241 (pp) cc_final: 0.9028 (tt) REVERT: aM 272 ARG cc_start: 0.8970 (ttm-80) cc_final: 0.8747 (ttm110) REVERT: aM 275 PHE cc_start: 0.9107 (m-80) cc_final: 0.8885 (m-80) REVERT: aM 401 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8487 (pm20) REVERT: aM 487 ASP cc_start: 0.8811 (p0) cc_final: 0.8505 (p0) REVERT: aM 590 GLU cc_start: 0.9289 (tp30) cc_final: 0.8924 (tp30) REVERT: aM 638 ASP cc_start: 0.8889 (t70) cc_final: 0.8673 (t70) REVERT: aM 807 TYR cc_start: 0.9215 (m-80) cc_final: 0.8760 (m-80) REVERT: aM 855 GLU cc_start: 0.9445 (mm-30) cc_final: 0.9177 (tt0) REVERT: aM 868 ARG cc_start: 0.8684 (OUTLIER) cc_final: 0.8401 (ttt180) REVERT: aM 906 ARG cc_start: 0.7773 (ptp-170) cc_final: 0.7481 (ptp90) REVERT: aM 927 ARG cc_start: 0.8063 (mtm-85) cc_final: 0.7594 (tpt170) REVERT: aM 936 PHE cc_start: 0.4346 (p90) cc_final: 0.3647 (p90) REVERT: aM 989 MET cc_start: 0.9161 (tpp) cc_final: 0.8944 (mmp) REVERT: aN 17 LYS cc_start: 0.8271 (mmtt) cc_final: 0.8054 (mtmt) REVERT: aN 33 THR cc_start: 0.9545 (t) cc_final: 0.9314 (t) REVERT: aN 54 GLU cc_start: 0.8997 (tp30) cc_final: 0.8484 (tm-30) REVERT: aN 147 ASP cc_start: 0.9516 (m-30) cc_final: 0.9294 (p0) REVERT: aO 23 GLU cc_start: 0.9167 (mt-10) cc_final: 0.8845 (mp0) REVERT: aO 36 ARG cc_start: 0.9330 (ttm170) cc_final: 0.9112 (ttp80) REVERT: aO 63 ARG cc_start: 0.8833 (mmm160) cc_final: 0.8437 (mmm160) REVERT: aO 79 GLU cc_start: 0.8830 (mp0) cc_final: 0.8318 (pp20) REVERT: aQ 29 ASN cc_start: 0.8685 (m-40) cc_final: 0.8388 (t0) REVERT: aQ 38 LEU cc_start: 0.9092 (mt) cc_final: 0.8887 (mt) REVERT: aQ 50 ARG cc_start: 0.8139 (ttp80) cc_final: 0.7613 (mmm160) REVERT: aQ 147 GLU cc_start: 0.9058 (mp0) cc_final: 0.8698 (mt-10) REVERT: aR 26 ARG cc_start: 0.8854 (mtt180) cc_final: 0.8232 (mmt-90) REVERT: aR 90 LEU cc_start: 0.9363 (tp) cc_final: 0.9123 (tp) REVERT: aR 107 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7801 (mm-30) REVERT: aR 116 THR cc_start: 0.8969 (m) cc_final: 0.8696 (p) REVERT: aR 158 ASP cc_start: 0.9376 (m-30) cc_final: 0.9091 (m-30) REVERT: aR 159 TYR cc_start: 0.8768 (t80) cc_final: 0.8346 (t80) REVERT: aR 166 GLU cc_start: 0.8822 (mp0) cc_final: 0.8564 (mp0) REVERT: bM 42 GLN cc_start: 0.8574 (tp-100) cc_final: 0.8205 (tp-100) REVERT: bM 46 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8726 (mm-30) REVERT: bM 58 GLN cc_start: 0.9237 (mt0) cc_final: 0.8822 (tp40) REVERT: bM 97 TYR cc_start: 0.9221 (m-10) cc_final: 0.8945 (m-10) REVERT: bN 30 TYR cc_start: 0.8054 (t80) cc_final: 0.7580 (t80) REVERT: bN 45 SER cc_start: 0.9062 (t) cc_final: 0.8736 (m) REVERT: bN 58 LYS cc_start: 0.8171 (tttm) cc_final: 0.7541 (mmtt) REVERT: bN 65 ILE cc_start: 0.8576 (mt) cc_final: 0.8251 (tt) REVERT: bN 117 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8233 (mp0) REVERT: bN 134 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.8440 (mt0) REVERT: bN 162 MET cc_start: 0.8431 (mmm) cc_final: 0.8121 (mmm) REVERT: bO 17 ARG cc_start: 0.8266 (ttm170) cc_final: 0.7952 (tpt90) REVERT: bO 68 SER cc_start: 0.8946 (p) cc_final: 0.8672 (m) REVERT: bO 173 MET cc_start: 0.8501 (mmm) cc_final: 0.8189 (mmm) REVERT: bP 25 GLU cc_start: 0.8740 (tm-30) cc_final: 0.8256 (mm-30) REVERT: bP 64 ASP cc_start: 0.9054 (p0) cc_final: 0.8767 (p0) REVERT: bP 67 ARG cc_start: 0.8831 (mtm180) cc_final: 0.8420 (mtt-85) REVERT: bQ 7 LYS cc_start: 0.8435 (mttm) cc_final: 0.8090 (tttp) REVERT: bQ 30 PHE cc_start: 0.9177 (t80) cc_final: 0.8716 (t80) REVERT: bQ 53 LYS cc_start: 0.8398 (tptt) cc_final: 0.8194 (tptt) REVERT: bQ 79 GLU cc_start: 0.9103 (pt0) cc_final: 0.8648 (tp30) REVERT: bQ 120 ASN cc_start: 0.9092 (m-40) cc_final: 0.8886 (m-40) REVERT: bR 1 MET cc_start: 0.8252 (ttp) cc_final: 0.7899 (mtp) REVERT: bR 8 VAL cc_start: 0.9362 (t) cc_final: 0.9144 (p) REVERT: bR 24 MET cc_start: 0.9588 (mmt) cc_final: 0.8952 (mpp) REVERT: bR 25 GLU cc_start: 0.9544 (OUTLIER) cc_final: 0.9307 (pt0) REVERT: bR 80 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8460 (mtm180) REVERT: bR 108 ASP cc_start: 0.8475 (m-30) cc_final: 0.7961 (m-30) REVERT: bR 113 ASN cc_start: 0.8996 (t0) cc_final: 0.8783 (t0) REVERT: bR 165 TYR cc_start: 0.8814 (m-80) cc_final: 0.8456 (m-10) REVERT: bR 168 TYR cc_start: 0.9060 (t80) cc_final: 0.8615 (t80) REVERT: bS 63 ARG cc_start: 0.8553 (mmm160) cc_final: 0.7993 (mmm160) REVERT: bS 80 MET cc_start: 0.8044 (mmp) cc_final: 0.7452 (mmm) REVERT: bS 86 ARG cc_start: 0.9197 (ttm170) cc_final: 0.8631 (mmt180) REVERT: bS 90 TYR cc_start: 0.8686 (m-10) cc_final: 0.8376 (m-80) REVERT: bS 126 ILE cc_start: 0.8755 (pt) cc_final: 0.8369 (pt) REVERT: bT 76 TYR cc_start: 0.8106 (t80) cc_final: 0.7900 (t80) REVERT: bT 80 ARG cc_start: 0.8373 (mtm-85) cc_final: 0.8153 (mtm180) REVERT: bT 126 ILE cc_start: 0.9001 (OUTLIER) cc_final: 0.8597 (mt) REVERT: bT 134 GLN cc_start: 0.9288 (tp40) cc_final: 0.8914 (tp40) REVERT: bT 138 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8336 (mp0) REVERT: bT 162 MET cc_start: 0.9070 (mmm) cc_final: 0.8498 (mmm) REVERT: bU 17 ARG cc_start: 0.6922 (ptm160) cc_final: 0.6276 (ptm-80) REVERT: bU 36 ARG cc_start: 0.7562 (ttm-80) cc_final: 0.7179 (ttt90) REVERT: bU 76 TYR cc_start: 0.8719 (t80) cc_final: 0.8331 (t80) REVERT: bU 136 MET cc_start: 0.7935 (mtp) cc_final: 0.7703 (mtp) REVERT: bU 173 MET cc_start: 0.8144 (mmt) cc_final: 0.7890 (mmm) REVERT: bV 5 ILE cc_start: 0.8326 (mt) cc_final: 0.7921 (tp) REVERT: bV 19 LEU cc_start: 0.8835 (mt) cc_final: 0.8564 (tt) REVERT: bV 36 LEU cc_start: 0.7046 (pp) cc_final: 0.6788 (tt) REVERT: bV 50 ASN cc_start: 0.8567 (t0) cc_final: 0.8362 (t0) REVERT: bV 120 ASN cc_start: 0.9579 (m-40) cc_final: 0.9346 (m110) REVERT: bV 126 ILE cc_start: 0.8686 (OUTLIER) cc_final: 0.8378 (mt) REVERT: bV 165 TYR cc_start: 0.7675 (m-80) cc_final: 0.6956 (m-80) REVERT: bW 25 ASP cc_start: 0.9411 (m-30) cc_final: 0.9124 (m-30) REVERT: bW 72 ASN cc_start: 0.7095 (m-40) cc_final: 0.6838 (m110) REVERT: bW 76 TYR cc_start: 0.8956 (t80) cc_final: 0.8202 (t80) REVERT: bW 88 LEU cc_start: 0.9151 (mt) cc_final: 0.8808 (mt) REVERT: bW 91 TYR cc_start: 0.8909 (m-80) cc_final: 0.8268 (m-80) REVERT: bX 12 SER cc_start: 0.9020 (m) cc_final: 0.8536 (t) REVERT: bX 79 ARG cc_start: 0.9074 (ttp-110) cc_final: 0.8794 (ptt90) REVERT: bX 103 ASP cc_start: 0.8960 (t70) cc_final: 0.8550 (t0) REVERT: bX 162 MET cc_start: 0.7545 (tmm) cc_final: 0.6548 (tmm) REVERT: bX 166 PHE cc_start: 0.9345 (m-80) cc_final: 0.8686 (m-10) REVERT: bX 167 ASP cc_start: 0.9541 (m-30) cc_final: 0.9238 (p0) REVERT: bY 7 THR cc_start: 0.8063 (m) cc_final: 0.7701 (p) REVERT: bY 52 LYS cc_start: 0.8108 (ttmt) cc_final: 0.7648 (ttpt) REVERT: bY 54 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8214 (pm20) REVERT: cC 36 ARG cc_start: 0.8970 (ttp-110) cc_final: 0.8482 (tpt90) REVERT: cC 37 ARG cc_start: 0.8365 (ttm110) cc_final: 0.8163 (ttm110) REVERT: cC 42 GLN cc_start: 0.9539 (tp40) cc_final: 0.9175 (tp-100) REVERT: cF 24 MET cc_start: 0.9297 (ttt) cc_final: 0.8990 (tpp) REVERT: cF 39 ARG cc_start: 0.9412 (mmm160) cc_final: 0.9120 (mmp80) REVERT: cF 86 ARG cc_start: 0.8864 (ttp-170) cc_final: 0.8425 (ptt-90) REVERT: dA 19 LEU cc_start: 0.8731 (mm) cc_final: 0.8468 (mm) REVERT: dA 39 ARG cc_start: 0.8781 (ttm170) cc_final: 0.8434 (mmt-90) REVERT: dA 42 GLN cc_start: 0.8609 (tp-100) cc_final: 0.8308 (tm-30) REVERT: dA 53 LYS cc_start: 0.7357 (tmtt) cc_final: 0.7101 (tptt) REVERT: dA 78 GLU cc_start: 0.8148 (tt0) cc_final: 0.7924 (pm20) REVERT: dA 91 TYR cc_start: 0.8315 (m-80) cc_final: 0.8067 (m-80) REVERT: dA 112 LEU cc_start: 0.8516 (mt) cc_final: 0.8146 (mp) REVERT: dA 173 MET cc_start: 0.7528 (mmt) cc_final: 0.7311 (mmm) REVERT: dB 17 LYS cc_start: 0.8654 (mtpt) cc_final: 0.8243 (ptpp) REVERT: dB 87 ASP cc_start: 0.8459 (m-30) cc_final: 0.7896 (m-30) REVERT: dB 162 MET cc_start: 0.9525 (mmm) cc_final: 0.9035 (mmm) REVERT: dB 166 PHE cc_start: 0.8445 (m-80) cc_final: 0.8066 (m-80) REVERT: dB 168 TYR cc_start: 0.8849 (t80) cc_final: 0.8232 (t80) REVERT: dC 73 TYR cc_start: 0.8706 (t80) cc_final: 0.8447 (t80) REVERT: dD 37 ARG cc_start: 0.7309 (mtt90) cc_final: 0.6989 (mtm110) REVERT: dD 44 ILE cc_start: 0.8297 (OUTLIER) cc_final: 0.8030 (pt) REVERT: dD 134 GLN cc_start: 0.8412 (mt0) cc_final: 0.8001 (mp10) REVERT: dD 138 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8762 (mm-30) REVERT: dD 139 VAL cc_start: 0.8999 (t) cc_final: 0.8783 (p) REVERT: dD 162 MET cc_start: 0.8797 (mmm) cc_final: 0.8573 (ppp) REVERT: dE 78 GLU cc_start: 0.8988 (tp30) cc_final: 0.8634 (tp30) REVERT: dF 87 ASP cc_start: 0.8234 (m-30) cc_final: 0.7872 (m-30) REVERT: dF 116 LYS cc_start: 0.9613 (tttt) cc_final: 0.9299 (tptm) REVERT: dF 119 TYR cc_start: 0.9077 (m-10) cc_final: 0.8412 (m-80) REVERT: dG 17 ARG cc_start: 0.7658 (ptp90) cc_final: 0.7089 (ttp80) REVERT: dG 57 ASP cc_start: 0.8729 (m-30) cc_final: 0.8436 (m-30) REVERT: dG 61 GLN cc_start: 0.9470 (tt0) cc_final: 0.9260 (tm-30) REVERT: dG 134 ARG cc_start: 0.9153 (tpp80) cc_final: 0.8801 (mtm-85) REVERT: dG 147 GLU cc_start: 0.8785 (tp30) cc_final: 0.8559 (pm20) REVERT: dH 10 ASN cc_start: 0.8751 (OUTLIER) cc_final: 0.8112 (t0) REVERT: dH 24 MET cc_start: 0.8688 (mmt) cc_final: 0.8472 (mtt) REVERT: dH 81 TYR cc_start: 0.8966 (t80) cc_final: 0.8755 (t80) REVERT: dH 100 LEU cc_start: 0.9222 (mt) cc_final: 0.8941 (mp) REVERT: dI 17 ARG cc_start: 0.8535 (ptm160) cc_final: 0.8177 (ptt90) REVERT: dI 26 ARG cc_start: 0.8628 (mtp85) cc_final: 0.8416 (mtm-85) REVERT: dI 80 MET cc_start: 0.8441 (mmt) cc_final: 0.8223 (mmp) REVERT: dI 173 MET cc_start: 0.8481 (mtm) cc_final: 0.8138 (mtp) REVERT: dJ 167 ASP cc_start: 0.9367 (m-30) cc_final: 0.8882 (m-30) REVERT: dK 48 ARG cc_start: 0.8425 (ptt-90) cc_final: 0.8066 (ptp90) REVERT: dK 60 PHE cc_start: 0.8692 (m-10) cc_final: 0.8371 (m-10) REVERT: dK 68 SER cc_start: 0.8800 (m) cc_final: 0.8594 (p) REVERT: dL 10 ASN cc_start: 0.9032 (m-40) cc_final: 0.8584 (m110) REVERT: dL 18 TYR cc_start: 0.8174 (m-80) cc_final: 0.7405 (m-80) REVERT: dL 24 MET cc_start: 0.9101 (mmt) cc_final: 0.8791 (mmm) REVERT: dL 30 TYR cc_start: 0.8601 (t80) cc_final: 0.8234 (t80) REVERT: dL 45 SER cc_start: 0.9383 (t) cc_final: 0.9182 (p) REVERT: dL 103 ASP cc_start: 0.8927 (t0) cc_final: 0.8696 (t0) REVERT: dL 165 TYR cc_start: 0.8824 (m-80) cc_final: 0.8112 (m-80) REVERT: dM 17 TYR cc_start: 0.8138 (p90) cc_final: 0.7710 (p90) REVERT: dM 33 ARG cc_start: 0.8064 (ptm160) cc_final: 0.7580 (ptt-90) REVERT: dM 43 LEU cc_start: 0.9385 (tp) cc_final: 0.9164 (tp) REVERT: dM 47 LEU cc_start: 0.9525 (mt) cc_final: 0.9303 (mt) REVERT: dM 156 ARG cc_start: 0.9346 (mmm-85) cc_final: 0.8390 (ptt90) REVERT: dM 194 ILE cc_start: 0.9251 (pp) cc_final: 0.9012 (tt) REVERT: dM 260 GLN cc_start: 0.7777 (OUTLIER) cc_final: 0.7461 (pt0) REVERT: dM 275 PHE cc_start: 0.9084 (m-80) cc_final: 0.8850 (m-80) REVERT: dM 288 GLU cc_start: 0.9120 (mt-10) cc_final: 0.8753 (mt-10) REVERT: dM 316 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8813 (mptt) REVERT: dM 366 ARG cc_start: 0.8265 (tpt90) cc_final: 0.8058 (tpt-90) REVERT: dM 401 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8183 (pm20) REVERT: dM 590 GLU cc_start: 0.9343 (tp30) cc_final: 0.8966 (tp30) REVERT: dM 638 ASP cc_start: 0.8889 (t70) cc_final: 0.8607 (t70) REVERT: dM 698 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6619 (mt-10) REVERT: dM 807 TYR cc_start: 0.9174 (m-80) cc_final: 0.8691 (m-80) REVERT: dM 836 GLN cc_start: 0.9221 (mt0) cc_final: 0.8975 (tm-30) REVERT: dM 855 GLU cc_start: 0.9455 (mm-30) cc_final: 0.9175 (tt0) REVERT: dM 868 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.8376 (ttt180) REVERT: dM 927 ARG cc_start: 0.8055 (mtm-85) cc_final: 0.7569 (tpt170) REVERT: dM 936 PHE cc_start: 0.4445 (p90) cc_final: 0.3735 (p90) REVERT: dM 989 MET cc_start: 0.9204 (tpp) cc_final: 0.8905 (mmp) REVERT: dN 24 MET cc_start: 0.9501 (mmp) cc_final: 0.9258 (mmp) REVERT: dN 54 GLU cc_start: 0.9007 (tp30) cc_final: 0.8501 (tp30) REVERT: dO 23 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8779 (mp0) REVERT: dO 36 ARG cc_start: 0.9302 (ttm170) cc_final: 0.9055 (ttp80) REVERT: dO 38 LEU cc_start: 0.8929 (mt) cc_final: 0.8603 (mt) REVERT: dO 60 PHE cc_start: 0.9092 (m-80) cc_final: 0.8791 (p90) REVERT: dO 63 ARG cc_start: 0.8490 (mmm160) cc_final: 0.8245 (mmm160) REVERT: dO 141 CYS cc_start: 0.9198 (t) cc_final: 0.8822 (m) REVERT: dP 24 MET cc_start: 0.9321 (mmm) cc_final: 0.8993 (mtm) REVERT: dQ 29 ASN cc_start: 0.8732 (m-40) cc_final: 0.8379 (t0) REVERT: dR 26 ARG cc_start: 0.8893 (mtt180) cc_final: 0.8296 (mmt-90) REVERT: dR 90 LEU cc_start: 0.9353 (tp) cc_final: 0.9136 (tp) REVERT: dR 116 THR cc_start: 0.8964 (m) cc_final: 0.8700 (p) REVERT: dR 159 TYR cc_start: 0.8823 (t80) cc_final: 0.8399 (t80) REVERT: dR 166 GLU cc_start: 0.8798 (mp0) cc_final: 0.8553 (mp0) REVERT: eM 53 LYS cc_start: 0.8455 (pttt) cc_final: 0.7786 (mmtt) REVERT: eM 58 GLN cc_start: 0.9281 (mt0) cc_final: 0.8887 (tt0) REVERT: eM 62 LYS cc_start: 0.9278 (tptm) cc_final: 0.8974 (mmtm) REVERT: eM 116 ARG cc_start: 0.8663 (mtm-85) cc_final: 0.8431 (mtt90) REVERT: eM 120 ASN cc_start: 0.8932 (m-40) cc_final: 0.8710 (m110) REVERT: eN 24 MET cc_start: 0.8794 (mmt) cc_final: 0.8480 (mpp) REVERT: eN 30 TYR cc_start: 0.8101 (t80) cc_final: 0.7582 (t80) REVERT: eN 45 SER cc_start: 0.9173 (OUTLIER) cc_final: 0.8852 (m) REVERT: eN 58 LYS cc_start: 0.8236 (tttm) cc_final: 0.7612 (mmtt) REVERT: eN 117 GLU cc_start: 0.8557 (mt-10) cc_final: 0.8176 (mp0) REVERT: eN 134 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8523 (mt0) REVERT: eN 162 MET cc_start: 0.8452 (mmm) cc_final: 0.8106 (mmm) REVERT: eO 15 GLU cc_start: 0.7854 (pt0) cc_final: 0.7513 (pt0) REVERT: eO 68 SER cc_start: 0.9056 (p) cc_final: 0.8796 (m) REVERT: eO 161 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7547 (tm-30) REVERT: eP 19 LEU cc_start: 0.8217 (mt) cc_final: 0.7897 (mp) REVERT: eP 64 ASP cc_start: 0.8953 (p0) cc_final: 0.8697 (p0) REVERT: eP 67 ARG cc_start: 0.8792 (mtm180) cc_final: 0.8274 (mtt-85) REVERT: eQ 6 THR cc_start: 0.8942 (OUTLIER) cc_final: 0.8738 (t) REVERT: eQ 11 ASN cc_start: 0.8947 (m-40) cc_final: 0.8657 (t0) REVERT: eQ 30 PHE cc_start: 0.9088 (t80) cc_final: 0.8735 (t80) REVERT: eQ 35 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9169 (tm-30) REVERT: eQ 47 ASN cc_start: 0.9162 (m-40) cc_final: 0.8862 (m-40) REVERT: eQ 54 GLN cc_start: 0.9283 (pp30) cc_final: 0.9032 (tm-30) REVERT: eQ 79 GLU cc_start: 0.9113 (pt0) cc_final: 0.8753 (tt0) REVERT: eQ 116 ARG cc_start: 0.7964 (mtp180) cc_final: 0.7592 (mtp85) REVERT: eQ 120 ASN cc_start: 0.9127 (m-40) cc_final: 0.8916 (m-40) REVERT: eR 8 VAL cc_start: 0.9368 (t) cc_final: 0.9080 (p) REVERT: eR 24 MET cc_start: 0.9576 (mmt) cc_final: 0.9195 (mmt) REVERT: eR 108 ASP cc_start: 0.8506 (m-30) cc_final: 0.8279 (m-30) REVERT: eR 165 TYR cc_start: 0.8828 (m-80) cc_final: 0.8620 (m-10) REVERT: eS 86 ARG cc_start: 0.9089 (ttm170) cc_final: 0.8606 (mpt180) REVERT: eS 90 TYR cc_start: 0.8772 (m-10) cc_final: 0.8447 (m-80) REVERT: eS 126 ILE cc_start: 0.8644 (pt) cc_final: 0.8196 (pt) REVERT: eS 173 MET cc_start: 0.8724 (mmt) cc_final: 0.8458 (tpp) REVERT: eT 39 ARG cc_start: 0.9170 (ttm170) cc_final: 0.8946 (mtm-85) REVERT: eT 126 ILE cc_start: 0.8975 (OUTLIER) cc_final: 0.8605 (mt) REVERT: eT 134 GLN cc_start: 0.9331 (tp40) cc_final: 0.8744 (tp40) REVERT: eT 138 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8391 (mp0) REVERT: eT 162 MET cc_start: 0.9105 (mmm) cc_final: 0.8520 (mmm) REVERT: eU 17 ARG cc_start: 0.7084 (ptm160) cc_final: 0.6603 (ttp-110) REVERT: eU 36 ARG cc_start: 0.8164 (ttm-80) cc_final: 0.7949 (ptm160) REVERT: eU 76 TYR cc_start: 0.8730 (t80) cc_final: 0.8282 (t80) REVERT: eU 97 TYR cc_start: 0.8179 (m-10) cc_final: 0.7918 (m-10) REVERT: eU 173 MET cc_start: 0.8112 (mmt) cc_final: 0.7872 (mmm) REVERT: eV 24 MET cc_start: 0.8841 (mmt) cc_final: 0.8604 (mmm) REVERT: eV 50 ASN cc_start: 0.8658 (t0) cc_final: 0.8419 (t0) REVERT: eV 54 GLU cc_start: 0.9330 (mt-10) cc_final: 0.9003 (mt-10) REVERT: eV 76 TYR cc_start: 0.7896 (t80) cc_final: 0.7626 (t80) REVERT: eV 99 MET cc_start: 0.9219 (tmm) cc_final: 0.8646 (tmm) REVERT: eV 120 ASN cc_start: 0.9585 (m-40) cc_final: 0.9359 (m110) REVERT: eV 126 ILE cc_start: 0.8693 (OUTLIER) cc_final: 0.8419 (mt) REVERT: eV 139 VAL cc_start: 0.9059 (t) cc_final: 0.8760 (p) REVERT: eV 165 TYR cc_start: 0.8050 (m-80) cc_final: 0.7188 (m-80) REVERT: eW 76 TYR cc_start: 0.8762 (t80) cc_final: 0.7936 (t80) REVERT: eW 87 ASP cc_start: 0.8428 (m-30) cc_final: 0.8217 (m-30) REVERT: eW 88 LEU cc_start: 0.9135 (mt) cc_final: 0.8922 (mt) REVERT: eW 91 TYR cc_start: 0.9078 (m-80) cc_final: 0.8457 (m-80) REVERT: eW 173 MET cc_start: 0.7171 (mtm) cc_final: 0.6967 (mtm) REVERT: eX 12 SER cc_start: 0.8952 (m) cc_final: 0.8734 (t) REVERT: eX 15 GLN cc_start: 0.9433 (mt0) cc_final: 0.9010 (mt0) REVERT: eX 17 LYS cc_start: 0.9181 (mttt) cc_final: 0.8910 (mtmm) REVERT: eX 25 GLU cc_start: 0.9695 (tm-30) cc_final: 0.9453 (tm-30) REVERT: eX 87 ASP cc_start: 0.9375 (m-30) cc_final: 0.9049 (m-30) REVERT: eX 99 MET cc_start: 0.9039 (tmm) cc_final: 0.8694 (tmm) REVERT: eX 162 MET cc_start: 0.7550 (tmm) cc_final: 0.6835 (tmm) REVERT: eX 165 TYR cc_start: 0.8856 (m-10) cc_final: 0.8642 (m-10) REVERT: eX 170 CYS cc_start: 0.8741 (m) cc_final: 0.8493 (m) REVERT: eY 7 THR cc_start: 0.7940 (m) cc_final: 0.7650 (p) REVERT: eY 52 LYS cc_start: 0.8783 (ttpt) cc_final: 0.8301 (ttpp) REVERT: eY 54 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8191 (pm20) REVERT: fC 38 LEU cc_start: 0.9217 (tt) cc_final: 0.8836 (pp) REVERT: fC 42 GLN cc_start: 0.9393 (tp40) cc_final: 0.8930 (tp-100) REVERT: fD 67 ARG cc_start: 0.8441 (mtm180) cc_final: 0.8195 (mtm180) REVERT: fD 79 ARG cc_start: 0.9235 (tmm-80) cc_final: 0.9015 (ptm160) REVERT: fE 28 LYS cc_start: 0.9644 (tttp) cc_final: 0.9403 (ttpp) REVERT: fE 93 ARG cc_start: 0.8843 (ttp80) cc_final: 0.8620 (ttp80) REVERT: fF 24 MET cc_start: 0.9261 (ttt) cc_final: 0.8968 (mmt) outliers start: 403 outliers final: 222 residues processed: 4601 average time/residue: 1.0023 time to fit residues: 7920.9836 Evaluate side-chains 4443 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 4204 time to evaluate : 8.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 78 THR Chi-restraints excluded: chain aB residue 130 VAL Chi-restraints excluded: chain aB residue 170 CYS Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 44 ILE Chi-restraints excluded: chain aD residue 62 TYR Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 9 ILE Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aF residue 131 GLN Chi-restraints excluded: chain aG residue 47 ASN Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 88 LEU Chi-restraints excluded: chain aJ residue 144 VAL Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aM residue 35 LEU Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 440 THR Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 649 VAL Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 868 ARG Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 66 THR Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aN residue 140 THR Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 54 GLN Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aO residue 105 THR Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aQ residue 81 THR Chi-restraints excluded: chain aR residue 7 THR Chi-restraints excluded: chain aR residue 15 THR Chi-restraints excluded: chain aR residue 83 LEU Chi-restraints excluded: chain aR residue 87 ASP Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 21 THR Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bO residue 5 VAL Chi-restraints excluded: chain bO residue 72 ASN Chi-restraints excluded: chain bO residue 115 VAL Chi-restraints excluded: chain bP residue 42 SER Chi-restraints excluded: chain bP residue 56 VAL Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 112 LEU Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 4 VAL Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 43 THR Chi-restraints excluded: chain bQ residue 113 VAL Chi-restraints excluded: chain bQ residue 121 SER Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 12 SER Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 44 ILE Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 80 ARG Chi-restraints excluded: chain bR residue 126 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 52 VAL Chi-restraints excluded: chain bS residue 85 LEU Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 115 VAL Chi-restraints excluded: chain bS residue 124 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 47 ASN Chi-restraints excluded: chain bT residue 118 THR Chi-restraints excluded: chain bT residue 126 ILE Chi-restraints excluded: chain bT residue 171 SER Chi-restraints excluded: chain bU residue 4 VAL Chi-restraints excluded: chain bV residue 42 SER Chi-restraints excluded: chain bV residue 43 VAL Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 126 ILE Chi-restraints excluded: chain bV residue 130 VAL Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 57 ASP Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 105 THR Chi-restraints excluded: chain bW residue 141 CYS Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 6 THR Chi-restraints excluded: chain bX residue 111 VAL Chi-restraints excluded: chain bX residue 122 LEU Chi-restraints excluded: chain bX residue 130 VAL Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain cE residue 85 LEU Chi-restraints excluded: chain cF residue 169 ILE Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 44 ILE Chi-restraints excluded: chain dD residue 62 TYR Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 126 ILE Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 20 SER Chi-restraints excluded: chain dG residue 47 ASN Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dG residue 107 ILE Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 88 LEU Chi-restraints excluded: chain dJ residue 144 VAL Chi-restraints excluded: chain dK residue 66 VAL Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 15 GLN Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 35 LEU Chi-restraints excluded: chain dM residue 260 GLN Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 317 VAL Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 440 THR Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 868 ARG Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dO residue 51 ILE Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dO residue 105 THR Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 81 THR Chi-restraints excluded: chain dR residue 7 THR Chi-restraints excluded: chain dR residue 15 THR Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 66 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 96 THR Chi-restraints excluded: chain eN residue 21 THR Chi-restraints excluded: chain eN residue 45 SER Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eO residue 6 THR Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eP residue 42 SER Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 103 ASP Chi-restraints excluded: chain eP residue 112 LEU Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 6 THR Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 43 THR Chi-restraints excluded: chain eQ residue 113 VAL Chi-restraints excluded: chain eQ residue 121 SER Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 12 SER Chi-restraints excluded: chain eR residue 25 GLU Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 44 ILE Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eR residue 126 ILE Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 52 VAL Chi-restraints excluded: chain eS residue 104 VAL Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 115 VAL Chi-restraints excluded: chain eS residue 124 THR Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 47 ASN Chi-restraints excluded: chain eT residue 126 ILE Chi-restraints excluded: chain eT residue 171 SER Chi-restraints excluded: chain eU residue 4 VAL Chi-restraints excluded: chain eU residue 99 ILE Chi-restraints excluded: chain eV residue 12 SER Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 126 ILE Chi-restraints excluded: chain eV residue 130 VAL Chi-restraints excluded: chain eW residue 9 ILE Chi-restraints excluded: chain eW residue 19 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 141 CYS Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 36 LEU Chi-restraints excluded: chain eX residue 111 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eX residue 131 GLN Chi-restraints excluded: chain fE residue 85 LEU Chi-restraints excluded: chain fF residue 169 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 781 optimal weight: 10.0000 chunk 436 optimal weight: 0.2980 chunk 1169 optimal weight: 0.8980 chunk 957 optimal weight: 0.9980 chunk 387 optimal weight: 3.9990 chunk 1408 optimal weight: 5.9990 chunk 1521 optimal weight: 50.0000 chunk 1254 optimal weight: 5.9990 chunk 1396 optimal weight: 9.9990 chunk 480 optimal weight: 0.9980 chunk 1129 optimal weight: 6.9990 overall best weight: 1.4382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN aB 47 ASN aB 50 ASN ** aB 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aC 60 GLN aE 42 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN aJ 134 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 257 GLN ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 370 GLN ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 422 GLN ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 848 GLN aM 877 ASN aM1049 HIS aN 10 ASN aN 47 ASN aN 50 ASN aN 131 GLN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 54 GLN bM 42 GLN bP 134 GLN bQ 29 ASN ** bS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bS 58 GLN bT 113 ASN bT 134 GLN bU 174 GLN bV 131 GLN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dB 47 ASN dB 50 ASN dC 46 ASN dE 42 GLN ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dJ 50 ASN dJ 134 GLN dM 257 GLN ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 422 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 848 GLN dM 858 GLN dM 928 GLN dN 50 ASN dO 54 GLN dP 134 GLN dQ 138 ASN ** dR 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dR 106 ASN ** eM 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** eM 54 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eQ 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN eV 131 GLN eW 47 ASN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** fD 120 ASN fF 131 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7771 moved from start: 0.3276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 113126 Z= 0.216 Angle : 0.637 11.590 154326 Z= 0.313 Chirality : 0.039 0.314 17828 Planarity : 0.004 0.052 20222 Dihedral : 7.922 75.945 20728 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 12.66 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.39 % Favored : 98.59 % Rotamer: Outliers : 4.38 % Allowed : 22.33 % Favored : 73.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.64 (0.07), residues: 15276 helix: 2.29 (0.04), residues: 12102 sheet: 0.74 (0.56), residues: 90 loop : -0.44 (0.11), residues: 3084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPeY 36 HIS 0.003 0.001 HISaM1049 PHE 0.039 0.002 PHEeV 31 TYR 0.045 0.001 TYRaB 91 ARG 0.009 0.001 ARGeS 48 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4719 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 4326 time to evaluate : 8.835 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 19 LEU cc_start: 0.8912 (mm) cc_final: 0.8653 (mm) REVERT: aA 36 ARG cc_start: 0.7780 (ttp80) cc_final: 0.7485 (tpp-160) REVERT: aA 37 ARG cc_start: 0.8030 (mtt-85) cc_final: 0.7810 (mtt-85) REVERT: aA 42 GLN cc_start: 0.8534 (tp40) cc_final: 0.8166 (tm-30) REVERT: aA 48 ARG cc_start: 0.8264 (ptt90) cc_final: 0.7914 (ptt90) REVERT: aA 53 LYS cc_start: 0.7663 (tmtt) cc_final: 0.7186 (mmmt) REVERT: aA 78 GLU cc_start: 0.8352 (pm20) cc_final: 0.7884 (tm-30) REVERT: aA 79 GLU cc_start: 0.4702 (tp30) cc_final: 0.4278 (tp30) REVERT: aA 108 GLU cc_start: 0.8146 (tt0) cc_final: 0.7945 (tt0) REVERT: aB 18 TYR cc_start: 0.7337 (m-80) cc_final: 0.6927 (m-80) REVERT: aB 87 ASP cc_start: 0.8667 (m-30) cc_final: 0.8126 (m-30) REVERT: aB 126 ILE cc_start: 0.7541 (pt) cc_final: 0.7220 (tt) REVERT: aB 136 MET cc_start: 0.9079 (mmm) cc_final: 0.8754 (mmm) REVERT: aB 168 TYR cc_start: 0.8824 (t80) cc_final: 0.8248 (t80) REVERT: aC 49 ARG cc_start: 0.9274 (ptm160) cc_final: 0.8987 (ptt90) REVERT: aC 73 TYR cc_start: 0.8601 (t80) cc_final: 0.8233 (t80) REVERT: aD 18 TYR cc_start: 0.8508 (m-80) cc_final: 0.7761 (m-80) REVERT: aD 75 MET cc_start: 0.7998 (ttp) cc_final: 0.7329 (tmm) REVERT: aD 99 MET cc_start: 0.8489 (tmm) cc_final: 0.8049 (ppp) REVERT: aD 134 GLN cc_start: 0.8931 (mt0) cc_final: 0.8416 (mp10) REVERT: aD 138 GLU cc_start: 0.9274 (mm-30) cc_final: 0.8940 (mm-30) REVERT: aD 139 VAL cc_start: 0.9255 (m) cc_final: 0.9039 (p) REVERT: aD 161 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8315 (mp0) REVERT: aD 165 TYR cc_start: 0.7142 (m-10) cc_final: 0.6810 (m-10) REVERT: aE 93 ARG cc_start: 0.7735 (ttp-110) cc_final: 0.7391 (ttp-110) REVERT: aF 24 MET cc_start: 0.6985 (mtp) cc_final: 0.6307 (mtt) REVERT: aF 87 ASP cc_start: 0.8346 (m-30) cc_final: 0.7980 (m-30) REVERT: aF 116 LYS cc_start: 0.9757 (tttt) cc_final: 0.9511 (tptt) REVERT: aF 119 TYR cc_start: 0.8791 (m-10) cc_final: 0.8502 (m-80) REVERT: aF 126 ILE cc_start: 0.8828 (pt) cc_final: 0.8551 (mp) REVERT: aF 162 MET cc_start: 0.9412 (mmm) cc_final: 0.9160 (mmt) REVERT: aG 10 VAL cc_start: 0.8898 (t) cc_final: 0.8688 (m) REVERT: aG 17 ARG cc_start: 0.7948 (ptp90) cc_final: 0.7347 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8243 (m-80) cc_final: 0.7711 (m-80) REVERT: aG 57 ASP cc_start: 0.8709 (m-30) cc_final: 0.8389 (m-30) REVERT: aG 61 GLN cc_start: 0.9429 (tt0) cc_final: 0.9213 (tm-30) REVERT: aG 80 MET cc_start: 0.8364 (mmp) cc_final: 0.7929 (mmm) REVERT: aG 147 GLU cc_start: 0.8166 (tp30) cc_final: 0.7745 (tp30) REVERT: aH 10 ASN cc_start: 0.8783 (OUTLIER) cc_final: 0.8141 (t0) REVERT: aH 20 ASP cc_start: 0.8648 (t70) cc_final: 0.8277 (p0) REVERT: aI 17 ARG cc_start: 0.8626 (ptm160) cc_final: 0.8326 (ptt90) REVERT: aI 26 ARG cc_start: 0.8694 (mtp85) cc_final: 0.8442 (mtm-85) REVERT: aI 53 LYS cc_start: 0.7664 (mptm) cc_final: 0.7386 (tttt) REVERT: aI 80 MET cc_start: 0.8530 (mmt) cc_final: 0.8277 (mmp) REVERT: aI 167 ASP cc_start: 0.8578 (m-30) cc_final: 0.8354 (m-30) REVERT: aJ 1 MET cc_start: 0.5388 (tpt) cc_final: 0.5130 (tpt) REVERT: aJ 78 THR cc_start: 0.9366 (m) cc_final: 0.9165 (p) REVERT: aJ 167 ASP cc_start: 0.9309 (m-30) cc_final: 0.9073 (m-30) REVERT: aK 46 GLU cc_start: 0.9353 (mm-30) cc_final: 0.9086 (mt-10) REVERT: aK 47 ASN cc_start: 0.9321 (m-40) cc_final: 0.9116 (t0) REVERT: aK 48 ARG cc_start: 0.8590 (ptt-90) cc_final: 0.8349 (ptp90) REVERT: aK 63 ARG cc_start: 0.8910 (mmm160) cc_final: 0.8432 (ttm110) REVERT: aK 91 TYR cc_start: 0.9168 (m-80) cc_final: 0.8384 (m-80) REVERT: aK 120 ASN cc_start: 0.8609 (m110) cc_final: 0.8366 (m110) REVERT: aK 131 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8402 (mt-10) REVERT: aK 134 ARG cc_start: 0.9044 (ptp-110) cc_final: 0.8799 (ptp90) REVERT: aL 18 TYR cc_start: 0.8255 (m-80) cc_final: 0.7740 (m-80) REVERT: aL 30 TYR cc_start: 0.8502 (t80) cc_final: 0.8183 (t80) REVERT: aL 39 ARG cc_start: 0.9091 (ttm170) cc_final: 0.8607 (mmp80) REVERT: aL 162 MET cc_start: 0.8605 (tpp) cc_final: 0.8263 (mtp) REVERT: aL 165 TYR cc_start: 0.8747 (m-80) cc_final: 0.7902 (m-80) REVERT: aM 33 ARG cc_start: 0.8077 (ptm160) cc_final: 0.7588 (ptt-90) REVERT: aM 62 ARG cc_start: 0.8980 (mtp-110) cc_final: 0.8715 (mtm110) REVERT: aM 156 ARG cc_start: 0.9260 (mmm-85) cc_final: 0.8263 (ptt90) REVERT: aM 194 ILE cc_start: 0.9214 (pp) cc_final: 0.8951 (tt) REVERT: aM 275 PHE cc_start: 0.9092 (m-80) cc_final: 0.8857 (m-80) REVERT: aM 356 ARG cc_start: 0.9227 (ttt-90) cc_final: 0.8892 (ttt-90) REVERT: aM 401 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8495 (pm20) REVERT: aM 487 ASP cc_start: 0.8773 (p0) cc_final: 0.8530 (p0) REVERT: aM 590 GLU cc_start: 0.9307 (tp30) cc_final: 0.8903 (tp30) REVERT: aM 807 TYR cc_start: 0.9266 (m-80) cc_final: 0.8781 (m-80) REVERT: aM 836 GLN cc_start: 0.9260 (tt0) cc_final: 0.8953 (tm-30) REVERT: aM 927 ARG cc_start: 0.8001 (mtm-85) cc_final: 0.7670 (tpt170) REVERT: aM 936 PHE cc_start: 0.4063 (p90) cc_final: 0.3247 (p90) REVERT: aN 24 MET cc_start: 0.9425 (mmp) cc_final: 0.9016 (mmp) REVERT: aN 33 THR cc_start: 0.9542 (t) cc_final: 0.9200 (t) REVERT: aN 47 ASN cc_start: 0.9048 (m110) cc_final: 0.8464 (p0) REVERT: aN 54 GLU cc_start: 0.9016 (tp30) cc_final: 0.8497 (tm-30) REVERT: aO 23 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8818 (mp0) REVERT: aO 36 ARG cc_start: 0.9321 (ttm170) cc_final: 0.9092 (ttp80) REVERT: aO 58 GLN cc_start: 0.9160 (mp10) cc_final: 0.8841 (mp10) REVERT: aO 63 ARG cc_start: 0.8747 (mmm160) cc_final: 0.8498 (mmm160) REVERT: aO 79 GLU cc_start: 0.8784 (mp0) cc_final: 0.8344 (pp20) REVERT: aO 89 ASP cc_start: 0.8728 (t0) cc_final: 0.8524 (t0) REVERT: aO 141 CYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8882 (m) REVERT: aQ 29 ASN cc_start: 0.8618 (m-40) cc_final: 0.8376 (t0) REVERT: aQ 50 ARG cc_start: 0.8173 (ttp80) cc_final: 0.7570 (mmm160) REVERT: aQ 147 GLU cc_start: 0.9092 (mp0) cc_final: 0.8775 (mt-10) REVERT: aR 26 ARG cc_start: 0.8816 (mtt180) cc_final: 0.8229 (mmt-90) REVERT: aR 107 GLU cc_start: 0.7993 (mm-30) cc_final: 0.7774 (mm-30) REVERT: aR 116 THR cc_start: 0.9093 (m) cc_final: 0.8652 (p) REVERT: aR 135 LYS cc_start: 0.8928 (ttpp) cc_final: 0.8500 (ttpt) REVERT: aR 136 GLU cc_start: 0.9179 (tp30) cc_final: 0.8883 (tp30) REVERT: aR 158 ASP cc_start: 0.9404 (m-30) cc_final: 0.9052 (m-30) REVERT: aR 166 GLU cc_start: 0.8885 (mp0) cc_final: 0.8590 (mp0) REVERT: bM 42 GLN cc_start: 0.8589 (tp40) cc_final: 0.8297 (tp-100) REVERT: bM 46 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8701 (mm-30) REVERT: bM 97 TYR cc_start: 0.9247 (m-10) cc_final: 0.8998 (m-10) REVERT: bN 24 MET cc_start: 0.8892 (OUTLIER) cc_final: 0.8389 (mpp) REVERT: bN 30 TYR cc_start: 0.8183 (t80) cc_final: 0.7663 (t80) REVERT: bN 45 SER cc_start: 0.9080 (t) cc_final: 0.8765 (m) REVERT: bN 58 LYS cc_start: 0.8175 (tttm) cc_final: 0.7599 (mmtt) REVERT: bN 65 ILE cc_start: 0.8614 (mt) cc_final: 0.8351 (tt) REVERT: bN 117 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8110 (mp0) REVERT: bN 134 GLN cc_start: 0.8775 (OUTLIER) cc_final: 0.8500 (mt0) REVERT: bO 68 SER cc_start: 0.8923 (p) cc_final: 0.8686 (m) REVERT: bO 143 LEU cc_start: 0.8742 (mt) cc_final: 0.8508 (tt) REVERT: bP 64 ASP cc_start: 0.9042 (OUTLIER) cc_final: 0.8794 (p0) REVERT: bP 67 ARG cc_start: 0.8834 (mtm180) cc_final: 0.8363 (mtt-85) REVERT: bQ 7 LYS cc_start: 0.8416 (mttm) cc_final: 0.8162 (tttp) REVERT: bQ 30 PHE cc_start: 0.9234 (t80) cc_final: 0.8774 (t80) REVERT: bQ 44 LEU cc_start: 0.9251 (mt) cc_final: 0.9051 (mt) REVERT: bQ 79 GLU cc_start: 0.9043 (pt0) cc_final: 0.8574 (tt0) REVERT: bQ 116 ARG cc_start: 0.8255 (mtm-85) cc_final: 0.7759 (mtp85) REVERT: bR 1 MET cc_start: 0.8339 (ttp) cc_final: 0.8047 (mtp) REVERT: bR 8 VAL cc_start: 0.9369 (t) cc_final: 0.9075 (p) REVERT: bR 24 MET cc_start: 0.9491 (mmt) cc_final: 0.9140 (mmt) REVERT: bR 25 GLU cc_start: 0.9572 (OUTLIER) cc_final: 0.9236 (pt0) REVERT: bR 80 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8304 (mtm180) REVERT: bR 108 ASP cc_start: 0.8580 (m-30) cc_final: 0.8120 (m-30) REVERT: bR 113 ASN cc_start: 0.9006 (t0) cc_final: 0.8791 (t0) REVERT: bR 165 TYR cc_start: 0.8847 (m-80) cc_final: 0.8526 (m-10) REVERT: bR 168 TYR cc_start: 0.9151 (t80) cc_final: 0.8724 (t80) REVERT: bS 63 ARG cc_start: 0.8541 (mmm160) cc_final: 0.8019 (mmm160) REVERT: bS 86 ARG cc_start: 0.9129 (ttm170) cc_final: 0.8635 (mmt180) REVERT: bT 75 MET cc_start: 0.8581 (tpp) cc_final: 0.8286 (tpp) REVERT: bT 80 ARG cc_start: 0.8289 (mtm-85) cc_final: 0.8086 (mtm180) REVERT: bT 134 GLN cc_start: 0.9310 (OUTLIER) cc_final: 0.8817 (tp40) REVERT: bT 138 GLU cc_start: 0.8532 (mt-10) cc_final: 0.8121 (mp0) REVERT: bT 162 MET cc_start: 0.9049 (mmm) cc_final: 0.8537 (mmm) REVERT: bU 17 ARG cc_start: 0.6990 (ptm160) cc_final: 0.6264 (ptm-80) REVERT: bU 72 ASN cc_start: 0.8194 (OUTLIER) cc_final: 0.7906 (t160) REVERT: bU 76 TYR cc_start: 0.8640 (t80) cc_final: 0.8240 (t80) REVERT: bV 19 LEU cc_start: 0.8892 (mt) cc_final: 0.8594 (tt) REVERT: bV 36 LEU cc_start: 0.7032 (pp) cc_final: 0.6792 (tt) REVERT: bV 50 ASN cc_start: 0.8555 (t0) cc_final: 0.8308 (t0) REVERT: bV 120 ASN cc_start: 0.9601 (m-40) cc_final: 0.9388 (m110) REVERT: bV 126 ILE cc_start: 0.8820 (OUTLIER) cc_final: 0.8564 (mp) REVERT: bV 165 TYR cc_start: 0.7845 (m-80) cc_final: 0.7225 (m-80) REVERT: bW 25 ASP cc_start: 0.9339 (m-30) cc_final: 0.9038 (m-30) REVERT: bW 76 TYR cc_start: 0.8815 (t80) cc_final: 0.7922 (t80) REVERT: bW 81 THR cc_start: 0.9222 (p) cc_final: 0.8963 (t) REVERT: bW 87 ASP cc_start: 0.8506 (m-30) cc_final: 0.8191 (m-30) REVERT: bW 91 TYR cc_start: 0.8789 (m-80) cc_final: 0.8161 (m-80) REVERT: bX 12 SER cc_start: 0.9028 (m) cc_final: 0.8561 (t) REVERT: bX 103 ASP cc_start: 0.8943 (t70) cc_final: 0.8679 (t0) REVERT: bX 126 ILE cc_start: 0.8320 (mp) cc_final: 0.8024 (mm) REVERT: bX 167 ASP cc_start: 0.9596 (m-30) cc_final: 0.9354 (p0) REVERT: bY 7 THR cc_start: 0.8081 (m) cc_final: 0.7682 (p) REVERT: bY 33 TYR cc_start: 0.7603 (t80) cc_final: 0.7081 (t80) REVERT: bY 40 GLN cc_start: 0.9330 (tp-100) cc_final: 0.9102 (tp40) REVERT: bY 52 LYS cc_start: 0.8169 (ttmt) cc_final: 0.7676 (ttpt) REVERT: bY 54 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8222 (pm20) REVERT: cC 37 ARG cc_start: 0.8433 (ttm110) cc_final: 0.8021 (ttm110) REVERT: cC 42 GLN cc_start: 0.9543 (tp40) cc_final: 0.9159 (tp-100) REVERT: cF 24 MET cc_start: 0.9324 (ttt) cc_final: 0.9015 (tpt) REVERT: cF 39 ARG cc_start: 0.9436 (mmm160) cc_final: 0.9137 (mmp80) REVERT: cF 67 ARG cc_start: 0.7646 (mtm-85) cc_final: 0.7335 (mtm-85) REVERT: cF 86 ARG cc_start: 0.8880 (ttp-170) cc_final: 0.8540 (ptt-90) REVERT: cF 87 ASP cc_start: 0.8492 (m-30) cc_final: 0.8284 (m-30) REVERT: dA 19 LEU cc_start: 0.8802 (mm) cc_final: 0.8594 (mm) REVERT: dA 39 ARG cc_start: 0.8838 (ttm170) cc_final: 0.8494 (mmt180) REVERT: dA 42 GLN cc_start: 0.8606 (tp-100) cc_final: 0.8294 (tm-30) REVERT: dA 48 ARG cc_start: 0.8010 (ptt90) cc_final: 0.7569 (ptm-80) REVERT: dA 78 GLU cc_start: 0.8267 (tt0) cc_final: 0.8005 (pm20) REVERT: dB 2 GLN cc_start: 0.7276 (tt0) cc_final: 0.6705 (tm-30) REVERT: dB 18 TYR cc_start: 0.7347 (m-80) cc_final: 0.6834 (m-80) REVERT: dB 87 ASP cc_start: 0.8487 (m-30) cc_final: 0.8098 (m-30) REVERT: dB 126 ILE cc_start: 0.7088 (pt) cc_final: 0.6789 (tt) REVERT: dB 166 PHE cc_start: 0.8461 (m-80) cc_final: 0.8088 (m-80) REVERT: dC 60 GLN cc_start: 0.8482 (mm110) cc_final: 0.8267 (mp10) REVERT: dC 73 TYR cc_start: 0.8716 (t80) cc_final: 0.8468 (t80) REVERT: dD 30 TYR cc_start: 0.7587 (t80) cc_final: 0.7169 (t80) REVERT: dD 37 ARG cc_start: 0.7274 (mtt90) cc_final: 0.7058 (mtm110) REVERT: dD 91 TYR cc_start: 0.7938 (m-80) cc_final: 0.7715 (m-80) REVERT: dD 107 LEU cc_start: 0.8403 (mt) cc_final: 0.8137 (mt) REVERT: dD 131 GLN cc_start: 0.6627 (tm-30) cc_final: 0.6276 (tm-30) REVERT: dD 134 GLN cc_start: 0.8343 (mt0) cc_final: 0.7551 (mp10) REVERT: dD 139 VAL cc_start: 0.8888 (t) cc_final: 0.8565 (p) REVERT: dF 47 ASN cc_start: 0.9281 (OUTLIER) cc_final: 0.9032 (p0) REVERT: dF 87 ASP cc_start: 0.8134 (m-30) cc_final: 0.7872 (m-30) REVERT: dF 119 TYR cc_start: 0.8924 (m-10) cc_final: 0.8409 (m-80) REVERT: dG 17 ARG cc_start: 0.7738 (ptp90) cc_final: 0.7116 (ttp80) REVERT: dG 20 SER cc_start: 0.8163 (OUTLIER) cc_final: 0.7873 (m) REVERT: dG 57 ASP cc_start: 0.8689 (m-30) cc_final: 0.8401 (m-30) REVERT: dG 61 GLN cc_start: 0.9487 (tt0) cc_final: 0.9258 (tm-30) REVERT: dG 134 ARG cc_start: 0.9146 (tpp80) cc_final: 0.8849 (mtm-85) REVERT: dG 148 ASP cc_start: 0.8731 (m-30) cc_final: 0.8513 (m-30) REVERT: dH 143 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8247 (tp) REVERT: dI 17 ARG cc_start: 0.8619 (ptm160) cc_final: 0.8318 (ptt90) REVERT: dI 26 ARG cc_start: 0.8749 (mtp85) cc_final: 0.8507 (mtm-85) REVERT: dI 80 MET cc_start: 0.8536 (mmt) cc_final: 0.8291 (mmp) REVERT: dJ 167 ASP cc_start: 0.9302 (m-30) cc_final: 0.9079 (m-30) REVERT: dK 46 GLU cc_start: 0.9184 (mm-30) cc_final: 0.8948 (mt-10) REVERT: dK 47 ASN cc_start: 0.9259 (m-40) cc_final: 0.8890 (t0) REVERT: dK 48 ARG cc_start: 0.8545 (ptt-90) cc_final: 0.8263 (ptp90) REVERT: dK 72 ASN cc_start: 0.8942 (t0) cc_final: 0.8668 (t0) REVERT: dK 91 TYR cc_start: 0.9236 (m-80) cc_final: 0.8271 (m-80) REVERT: dK 134 ARG cc_start: 0.9025 (ptp-110) cc_final: 0.8671 (ptp90) REVERT: dL 10 ASN cc_start: 0.9032 (m-40) cc_final: 0.8522 (m110) REVERT: dL 18 TYR cc_start: 0.8081 (m-80) cc_final: 0.7215 (m-80) REVERT: dL 165 TYR cc_start: 0.8964 (m-80) cc_final: 0.8019 (m-80) REVERT: dM 17 TYR cc_start: 0.8102 (p90) cc_final: 0.7832 (p90) REVERT: dM 33 ARG cc_start: 0.7955 (ptm160) cc_final: 0.7558 (ptt-90) REVERT: dM 156 ARG cc_start: 0.9332 (mmm-85) cc_final: 0.8388 (ptt90) REVERT: dM 260 GLN cc_start: 0.7893 (OUTLIER) cc_final: 0.7676 (pt0) REVERT: dM 275 PHE cc_start: 0.9058 (m-80) cc_final: 0.8831 (m-80) REVERT: dM 288 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8699 (mt-10) REVERT: dM 304 ARG cc_start: 0.8749 (tmm-80) cc_final: 0.8539 (tmm-80) REVERT: dM 316 LYS cc_start: 0.9136 (OUTLIER) cc_final: 0.8716 (mptt) REVERT: dM 356 ARG cc_start: 0.9194 (ttt-90) cc_final: 0.8816 (ttt-90) REVERT: dM 401 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8204 (pm20) REVERT: dM 590 GLU cc_start: 0.9323 (tp30) cc_final: 0.8929 (tp30) REVERT: dM 698 GLU cc_start: 0.7148 (mm-30) cc_final: 0.6834 (tt0) REVERT: dM 807 TYR cc_start: 0.9141 (m-80) cc_final: 0.8599 (m-10) REVERT: dM 836 GLN cc_start: 0.9174 (mt0) cc_final: 0.8878 (tm-30) REVERT: dM 855 GLU cc_start: 0.9444 (mm-30) cc_final: 0.9166 (tt0) REVERT: dM 927 ARG cc_start: 0.8110 (mtm-85) cc_final: 0.7666 (tpt170) REVERT: dM 989 MET cc_start: 0.9221 (tpp) cc_final: 0.8919 (mmp) REVERT: dN 47 ASN cc_start: 0.9024 (m-40) cc_final: 0.8822 (m-40) REVERT: dN 54 GLU cc_start: 0.9022 (tp30) cc_final: 0.8519 (tp30) REVERT: dO 23 GLU cc_start: 0.9087 (mt-10) cc_final: 0.8744 (mp0) REVERT: dO 36 ARG cc_start: 0.9306 (ttm170) cc_final: 0.9045 (ttp80) REVERT: dO 38 LEU cc_start: 0.8843 (mt) cc_final: 0.8516 (mt) REVERT: dO 63 ARG cc_start: 0.8527 (mmm160) cc_final: 0.8284 (mmm160) REVERT: dO 141 CYS cc_start: 0.8975 (t) cc_final: 0.8736 (m) REVERT: dP 162 MET cc_start: 0.8816 (mmm) cc_final: 0.8588 (mmm) REVERT: dQ 29 ASN cc_start: 0.8664 (m-40) cc_final: 0.8360 (t0) REVERT: dR 26 ARG cc_start: 0.8849 (mtt180) cc_final: 0.8310 (mmt-90) REVERT: dR 116 THR cc_start: 0.9032 (m) cc_final: 0.8647 (p) REVERT: dR 135 LYS cc_start: 0.8996 (ttpp) cc_final: 0.8752 (ttpp) REVERT: dR 158 ASP cc_start: 0.9374 (m-30) cc_final: 0.9053 (m-30) REVERT: dR 159 TYR cc_start: 0.8877 (t80) cc_final: 0.8564 (t80) REVERT: dR 166 GLU cc_start: 0.8831 (mp0) cc_final: 0.8565 (mp0) REVERT: eM 53 LYS cc_start: 0.8379 (pttt) cc_final: 0.7600 (mmtt) REVERT: eM 58 GLN cc_start: 0.9268 (mt0) cc_final: 0.8893 (tt0) REVERT: eM 62 LYS cc_start: 0.9317 (tptm) cc_final: 0.9007 (mmtm) REVERT: eM 116 ARG cc_start: 0.8665 (mtm-85) cc_final: 0.8427 (mtt90) REVERT: eM 120 ASN cc_start: 0.8914 (m-40) cc_final: 0.8698 (m110) REVERT: eN 24 MET cc_start: 0.8794 (mmt) cc_final: 0.8584 (mpp) REVERT: eN 30 TYR cc_start: 0.8231 (t80) cc_final: 0.7692 (t80) REVERT: eN 45 SER cc_start: 0.9093 (OUTLIER) cc_final: 0.8882 (m) REVERT: eN 58 LYS cc_start: 0.8243 (tttm) cc_final: 0.7672 (mmtt) REVERT: eN 65 ILE cc_start: 0.8626 (mt) cc_final: 0.8339 (tt) REVERT: eN 99 MET cc_start: 0.9339 (ttp) cc_final: 0.9103 (ttp) REVERT: eN 117 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8048 (mp0) REVERT: eN 134 GLN cc_start: 0.8864 (OUTLIER) cc_final: 0.8523 (mt0) REVERT: eO 15 GLU cc_start: 0.7776 (pt0) cc_final: 0.7500 (pt0) REVERT: eO 68 SER cc_start: 0.9118 (p) cc_final: 0.8909 (m) REVERT: eP 19 LEU cc_start: 0.8198 (mt) cc_final: 0.7747 (mp) REVERT: eP 25 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8354 (tm-30) REVERT: eP 64 ASP cc_start: 0.8934 (OUTLIER) cc_final: 0.8700 (p0) REVERT: eP 67 ARG cc_start: 0.8794 (mtm180) cc_final: 0.8279 (mtt-85) REVERT: eQ 6 THR cc_start: 0.8898 (OUTLIER) cc_final: 0.8674 (t) REVERT: eQ 30 PHE cc_start: 0.9182 (t80) cc_final: 0.8696 (t80) REVERT: eQ 54 GLN cc_start: 0.9265 (pp30) cc_final: 0.9008 (tm-30) REVERT: eQ 58 GLN cc_start: 0.9516 (tt0) cc_final: 0.9216 (tp-100) REVERT: eQ 79 GLU cc_start: 0.9041 (pt0) cc_final: 0.8640 (tt0) REVERT: eQ 113 VAL cc_start: 0.8830 (OUTLIER) cc_final: 0.8420 (m) REVERT: eQ 116 ARG cc_start: 0.8026 (mtp180) cc_final: 0.7625 (mtp85) REVERT: eQ 166 PHE cc_start: 0.9162 (m-80) cc_final: 0.8846 (m-80) REVERT: eR 1 MET cc_start: 0.8349 (ttp) cc_final: 0.8098 (mtp) REVERT: eR 8 VAL cc_start: 0.9379 (t) cc_final: 0.9095 (p) REVERT: eR 24 MET cc_start: 0.9507 (mmt) cc_final: 0.9023 (mmt) REVERT: eR 28 LYS cc_start: 0.9321 (pptt) cc_final: 0.9035 (ptpt) REVERT: eR 108 ASP cc_start: 0.8576 (m-30) cc_final: 0.8046 (m-30) REVERT: eR 165 TYR cc_start: 0.8921 (m-80) cc_final: 0.8585 (m-10) REVERT: eR 168 TYR cc_start: 0.9231 (t80) cc_final: 0.8765 (t80) REVERT: eS 36 ARG cc_start: 0.8511 (mtm110) cc_final: 0.8105 (ttp80) REVERT: eS 86 ARG cc_start: 0.9044 (ttm170) cc_final: 0.8560 (mpt180) REVERT: eS 90 TYR cc_start: 0.8742 (m-10) cc_final: 0.8372 (m-80) REVERT: eS 126 ILE cc_start: 0.8710 (pt) cc_final: 0.8363 (pt) REVERT: eT 35 GLU cc_start: 0.7583 (pm20) cc_final: 0.7379 (tm-30) REVERT: eT 75 MET cc_start: 0.8621 (tpp) cc_final: 0.8310 (tpp) REVERT: eT 134 GLN cc_start: 0.9351 (tp40) cc_final: 0.8943 (tp40) REVERT: eT 138 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8436 (mt-10) REVERT: eT 162 MET cc_start: 0.9146 (mmm) cc_final: 0.8621 (mmm) REVERT: eT 165 TYR cc_start: 0.8430 (m-10) cc_final: 0.8172 (m-10) REVERT: eU 17 ARG cc_start: 0.7169 (ptm160) cc_final: 0.6672 (ttp-110) REVERT: eU 36 ARG cc_start: 0.8324 (ttm-80) cc_final: 0.7982 (ttt90) REVERT: eU 72 ASN cc_start: 0.8035 (OUTLIER) cc_final: 0.7811 (t160) REVERT: eU 76 TYR cc_start: 0.8686 (t80) cc_final: 0.8271 (t80) REVERT: eU 173 MET cc_start: 0.8098 (mmt) cc_final: 0.7897 (mmm) REVERT: eV 24 MET cc_start: 0.8841 (mmt) cc_final: 0.8510 (mmt) REVERT: eV 47 ASN cc_start: 0.9047 (m110) cc_final: 0.8766 (p0) REVERT: eV 50 ASN cc_start: 0.8837 (t0) cc_final: 0.8457 (t0) REVERT: eV 54 GLU cc_start: 0.9320 (mt-10) cc_final: 0.8804 (mt-10) REVERT: eV 76 TYR cc_start: 0.7971 (t80) cc_final: 0.7548 (t80) REVERT: eV 99 MET cc_start: 0.9191 (tmm) cc_final: 0.8638 (tmm) REVERT: eV 120 ASN cc_start: 0.9576 (m-40) cc_final: 0.9376 (m110) REVERT: eV 126 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8521 (mp) REVERT: eV 139 VAL cc_start: 0.8877 (t) cc_final: 0.8488 (p) REVERT: eV 165 TYR cc_start: 0.8219 (m-80) cc_final: 0.7621 (m-80) REVERT: eW 25 ASP cc_start: 0.9327 (m-30) cc_final: 0.9035 (m-30) REVERT: eW 53 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8880 (mttm) REVERT: eW 80 MET cc_start: 0.9067 (OUTLIER) cc_final: 0.8838 (mpp) REVERT: eW 87 ASP cc_start: 0.8570 (m-30) cc_final: 0.8344 (m-30) REVERT: eW 91 TYR cc_start: 0.9063 (m-80) cc_final: 0.8336 (m-80) REVERT: eX 12 SER cc_start: 0.8891 (m) cc_final: 0.8292 (t) REVERT: eX 15 GLN cc_start: 0.9393 (mt0) cc_final: 0.9122 (tt0) REVERT: eX 17 LYS cc_start: 0.9218 (mttt) cc_final: 0.8985 (mmmt) REVERT: eX 76 TYR cc_start: 0.7447 (t80) cc_final: 0.7059 (t80) REVERT: eX 78 THR cc_start: 0.8788 (p) cc_final: 0.8563 (p) REVERT: eX 87 ASP cc_start: 0.9370 (m-30) cc_final: 0.9132 (m-30) REVERT: eX 99 MET cc_start: 0.9019 (tmm) cc_final: 0.8784 (tmm) REVERT: eX 130 VAL cc_start: 0.9463 (OUTLIER) cc_final: 0.9180 (m) REVERT: eX 162 MET cc_start: 0.7435 (tmm) cc_final: 0.6851 (tmm) REVERT: eX 166 PHE cc_start: 0.9441 (m-80) cc_final: 0.8716 (m-80) REVERT: eX 167 ASP cc_start: 0.9692 (m-30) cc_final: 0.9365 (p0) REVERT: eX 170 CYS cc_start: 0.8890 (m) cc_final: 0.8627 (m) REVERT: eY 7 THR cc_start: 0.7956 (m) cc_final: 0.7662 (p) REVERT: eY 33 TYR cc_start: 0.7738 (t80) cc_final: 0.7265 (t80) REVERT: eY 40 GLN cc_start: 0.9345 (tp-100) cc_final: 0.9133 (tp40) REVERT: eY 52 LYS cc_start: 0.8801 (ttpt) cc_final: 0.8345 (ttpp) REVERT: eY 54 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8158 (pm20) REVERT: fC 38 LEU cc_start: 0.9225 (tt) cc_final: 0.8867 (pp) REVERT: fC 42 GLN cc_start: 0.9390 (tp40) cc_final: 0.8933 (tp-100) REVERT: fD 67 ARG cc_start: 0.8384 (mtm180) cc_final: 0.8016 (mtm-85) REVERT: fD 79 ARG cc_start: 0.9229 (tmm-80) cc_final: 0.8944 (ttt180) REVERT: fD 94 TYR cc_start: 0.8977 (m-80) cc_final: 0.8772 (m-10) REVERT: fF 86 ARG cc_start: 0.8911 (ttp-170) cc_final: 0.8506 (ptt-90) outliers start: 393 outliers final: 235 residues processed: 4456 average time/residue: 0.9834 time to fit residues: 7511.0230 Evaluate side-chains 4384 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 4125 time to evaluate : 7.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 59 LEU Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aB residue 8 VAL Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 78 THR Chi-restraints excluded: chain aB residue 130 VAL Chi-restraints excluded: chain aB residue 164 ILE Chi-restraints excluded: chain aB residue 170 CYS Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 62 TYR Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 88 LEU Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aF residue 131 GLN Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 103 ASP Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 144 VAL Chi-restraints excluded: chain aK residue 66 VAL Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 42 SER Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 88 LEU Chi-restraints excluded: chain aL residue 100 LEU Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 440 THR Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 622 LEU Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 714 THR Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 738 LEU Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 79 ARG Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aN residue 140 THR Chi-restraints excluded: chain aN residue 143 LEU Chi-restraints excluded: chain aN residue 166 PHE Chi-restraints excluded: chain aO residue 6 THR Chi-restraints excluded: chain aO residue 19 LEU Chi-restraints excluded: chain aO residue 25 ASP Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aO residue 141 CYS Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 105 SER Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aQ residue 136 MET Chi-restraints excluded: chain aR residue 83 LEU Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 118 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 72 ASN Chi-restraints excluded: chain bP residue 42 SER Chi-restraints excluded: chain bP residue 64 ASP Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 3 SER Chi-restraints excluded: chain bQ residue 4 VAL Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 59 LEU Chi-restraints excluded: chain bQ residue 113 VAL Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 80 ARG Chi-restraints excluded: chain bR residue 126 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 124 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 47 ASN Chi-restraints excluded: chain bT residue 134 GLN Chi-restraints excluded: chain bU residue 4 VAL Chi-restraints excluded: chain bU residue 72 ASN Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bV residue 43 VAL Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 126 ILE Chi-restraints excluded: chain bV residue 143 LEU Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bY residue 51 VAL Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain dA residue 67 VAL Chi-restraints excluded: chain dA residue 89 ASP Chi-restraints excluded: chain dA residue 95 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 164 ILE Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dC residue 115 MET Chi-restraints excluded: chain dD residue 62 TYR Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 92 LEU Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 47 ASN Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 88 LEU Chi-restraints excluded: chain dF residue 126 ILE Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 20 SER Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dG residue 107 ILE Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dH residue 90 TYR Chi-restraints excluded: chain dH residue 103 ASP Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dH residue 143 LEU Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dK residue 5 VAL Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 15 GLN Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 35 LEU Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 260 GLN Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 440 THR Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 581 LEU Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 714 THR Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 738 LEU Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 63 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dN residue 166 PHE Chi-restraints excluded: chain dO residue 6 THR Chi-restraints excluded: chain dO residue 19 LEU Chi-restraints excluded: chain dO residue 51 ILE Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 8 VAL Chi-restraints excluded: chain dP residue 15 GLN Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 7 LYS Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 49 GLU Chi-restraints excluded: chain eM residue 66 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eN residue 45 SER Chi-restraints excluded: chain eN residue 118 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eO residue 6 THR Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eP residue 64 ASP Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 112 LEU Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 6 THR Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 113 VAL Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eR residue 126 ILE Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 115 VAL Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 47 ASN Chi-restraints excluded: chain eU residue 4 VAL Chi-restraints excluded: chain eU residue 72 ASN Chi-restraints excluded: chain eU residue 92 LEU Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 126 ILE Chi-restraints excluded: chain eV residue 143 LEU Chi-restraints excluded: chain eV residue 170 CYS Chi-restraints excluded: chain eW residue 19 LEU Chi-restraints excluded: chain eW residue 80 MET Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 36 LEU Chi-restraints excluded: chain eX residue 77 THR Chi-restraints excluded: chain eX residue 88 LEU Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 51 VAL Chi-restraints excluded: chain fD residue 88 LEU Chi-restraints excluded: chain fE residue 85 LEU Chi-restraints excluded: chain fF residue 94 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1391 optimal weight: 50.0000 chunk 1058 optimal weight: 6.9990 chunk 730 optimal weight: 8.9990 chunk 155 optimal weight: 0.7980 chunk 672 optimal weight: 5.9990 chunk 945 optimal weight: 1.9990 chunk 1413 optimal weight: 7.9990 chunk 1496 optimal weight: 20.0000 chunk 738 optimal weight: 30.0000 chunk 1339 optimal weight: 9.9990 chunk 403 optimal weight: 0.8980 overall best weight: 3.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN aB 50 ASN ** aB 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN aI 174 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 447 GLN ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 858 GLN aN 10 ASN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 54 GLN ** aO 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 138 ASN ** aP 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aR 106 ASN bM 54 GLN bP 134 GLN bQ 29 ASN bS 54 GLN bS 58 GLN bT 113 ASN bU 29 ASN bV 131 GLN ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dB 50 ASN ** dB 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dC 46 ASN ** dE 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dG 120 ASN dH 2 GLN ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dJ 50 ASN dJ 134 GLN dL 120 ASN ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 370 GLN dM 411 GLN dM 465 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dO 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dP 134 GLN eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eQ 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eR 120 ASN ** eS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eV 131 GLN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fD 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 moved from start: 0.3767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 113126 Z= 0.347 Angle : 0.684 12.285 154326 Z= 0.343 Chirality : 0.041 0.298 17828 Planarity : 0.004 0.055 20222 Dihedral : 8.118 79.110 20724 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 13.41 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.94 % Favored : 98.04 % Rotamer: Outliers : 5.83 % Allowed : 22.89 % Favored : 71.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.47 (0.07), residues: 15276 helix: 2.17 (0.05), residues: 12080 sheet: 0.58 (0.56), residues: 88 loop : -0.49 (0.11), residues: 3108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPdM 419 HIS 0.008 0.002 HISaM1049 PHE 0.050 0.002 PHEaO 60 TYR 0.036 0.002 TYRaB 91 ARG 0.010 0.001 ARGdO 134 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4708 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 4184 time to evaluate : 8.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 15 GLU cc_start: 0.3307 (pt0) cc_final: 0.3099 (pt0) REVERT: aA 36 ARG cc_start: 0.7726 (ttp80) cc_final: 0.7454 (tpp-160) REVERT: aA 42 GLN cc_start: 0.8550 (tp40) cc_final: 0.8183 (tm-30) REVERT: aA 48 ARG cc_start: 0.8236 (ptt90) cc_final: 0.7974 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7628 (tmtt) cc_final: 0.7188 (mmmt) REVERT: aB 18 TYR cc_start: 0.7365 (m-80) cc_final: 0.7026 (m-80) REVERT: aB 76 TYR cc_start: 0.9025 (t80) cc_final: 0.8664 (t80) REVERT: aB 87 ASP cc_start: 0.8720 (m-30) cc_final: 0.8163 (m-30) REVERT: aB 126 ILE cc_start: 0.7749 (pt) cc_final: 0.7458 (tt) REVERT: aB 166 PHE cc_start: 0.8128 (m-80) cc_final: 0.7897 (m-80) REVERT: aB 168 TYR cc_start: 0.8903 (t80) cc_final: 0.8355 (t80) REVERT: aC 49 ARG cc_start: 0.9304 (ptm160) cc_final: 0.9026 (ptt90) REVERT: aC 73 TYR cc_start: 0.8571 (t80) cc_final: 0.8073 (t80) REVERT: aD 18 TYR cc_start: 0.8584 (m-80) cc_final: 0.7772 (m-80) REVERT: aD 75 MET cc_start: 0.8184 (ttp) cc_final: 0.7346 (tmm) REVERT: aD 107 LEU cc_start: 0.8898 (mt) cc_final: 0.8575 (mt) REVERT: aD 134 GLN cc_start: 0.8841 (mt0) cc_final: 0.8448 (mp10) REVERT: aD 139 VAL cc_start: 0.9278 (m) cc_final: 0.9078 (p) REVERT: aD 161 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8248 (mp0) REVERT: aE 93 ARG cc_start: 0.7693 (ttp-110) cc_final: 0.7422 (ttp-110) REVERT: aF 24 MET cc_start: 0.6862 (mtp) cc_final: 0.6131 (mtt) REVERT: aF 87 ASP cc_start: 0.8341 (m-30) cc_final: 0.8101 (m-30) REVERT: aF 116 LYS cc_start: 0.9768 (tttt) cc_final: 0.9528 (tptt) REVERT: aF 126 ILE cc_start: 0.8807 (OUTLIER) cc_final: 0.8539 (mp) REVERT: aF 147 ASP cc_start: 0.9264 (OUTLIER) cc_final: 0.9044 (p0) REVERT: aF 162 MET cc_start: 0.9422 (mmm) cc_final: 0.9096 (mmt) REVERT: aG 17 ARG cc_start: 0.8032 (ptp90) cc_final: 0.7318 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8233 (m-80) cc_final: 0.7624 (m-80) REVERT: aG 57 ASP cc_start: 0.8656 (m-30) cc_final: 0.8361 (m-30) REVERT: aG 76 TYR cc_start: 0.8355 (t80) cc_final: 0.8027 (t80) REVERT: aG 137 LYS cc_start: 0.8520 (ttpp) cc_final: 0.8072 (tttt) REVERT: aH 10 ASN cc_start: 0.8833 (OUTLIER) cc_final: 0.8366 (t0) REVERT: aI 17 ARG cc_start: 0.8711 (ptm160) cc_final: 0.8377 (ptt90) REVERT: aI 26 ARG cc_start: 0.8691 (mtp85) cc_final: 0.8331 (mtm-85) REVERT: aJ 167 ASP cc_start: 0.9243 (m-30) cc_final: 0.9022 (m-30) REVERT: aK 46 GLU cc_start: 0.9330 (mm-30) cc_final: 0.9048 (mt-10) REVERT: aK 47 ASN cc_start: 0.9347 (m-40) cc_final: 0.9136 (t0) REVERT: aK 63 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8415 (ttm110) REVERT: aK 89 ASP cc_start: 0.8725 (t0) cc_final: 0.8510 (t0) REVERT: aK 91 TYR cc_start: 0.9228 (m-80) cc_final: 0.8323 (m-80) REVERT: aK 120 ASN cc_start: 0.8605 (m110) cc_final: 0.8383 (m110) REVERT: aL 10 ASN cc_start: 0.9054 (m-40) cc_final: 0.8520 (m110) REVERT: aL 17 LYS cc_start: 0.7769 (mtmm) cc_final: 0.7474 (ptpp) REVERT: aL 18 TYR cc_start: 0.8400 (m-80) cc_final: 0.7799 (m-80) REVERT: aL 39 ARG cc_start: 0.9152 (ttm170) cc_final: 0.8691 (mmp80) REVERT: aL 126 ILE cc_start: 0.8093 (mm) cc_final: 0.7830 (mt) REVERT: aL 162 MET cc_start: 0.8710 (tpp) cc_final: 0.8437 (mtp) REVERT: aL 165 TYR cc_start: 0.8736 (m-80) cc_final: 0.8535 (m-80) REVERT: aM 33 ARG cc_start: 0.8074 (ptm160) cc_final: 0.7568 (ptt-90) REVERT: aM 156 ARG cc_start: 0.9384 (mmm-85) cc_final: 0.8402 (ptt90) REVERT: aM 194 ILE cc_start: 0.9091 (OUTLIER) cc_final: 0.8858 (tt) REVERT: aM 260 GLN cc_start: 0.8156 (OUTLIER) cc_final: 0.7952 (pt0) REVERT: aM 355 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.7941 (t80) REVERT: aM 401 GLU cc_start: 0.8954 (mt-10) cc_final: 0.8570 (pm20) REVERT: aM 590 GLU cc_start: 0.9343 (tp30) cc_final: 0.9049 (tp30) REVERT: aM 715 GLU cc_start: 0.8909 (tm-30) cc_final: 0.8585 (tm-30) REVERT: aM 836 GLN cc_start: 0.9277 (tt0) cc_final: 0.9023 (tm-30) REVERT: aM 868 ARG cc_start: 0.8648 (OUTLIER) cc_final: 0.8367 (ttt180) REVERT: aM 927 ARG cc_start: 0.8156 (mtm-85) cc_final: 0.7718 (tpt170) REVERT: aN 10 ASN cc_start: 0.8550 (m-40) cc_final: 0.8081 (m110) REVERT: aN 33 THR cc_start: 0.9565 (t) cc_final: 0.9355 (t) REVERT: aN 54 GLU cc_start: 0.9013 (tp30) cc_final: 0.8501 (tm-30) REVERT: aN 75 MET cc_start: 0.9247 (tpp) cc_final: 0.8754 (tpp) REVERT: aO 36 ARG cc_start: 0.9340 (ttm170) cc_final: 0.9094 (ttp80) REVERT: aO 79 GLU cc_start: 0.8741 (mp0) cc_final: 0.8275 (pp20) REVERT: aO 86 ARG cc_start: 0.8582 (ttp80) cc_final: 0.8164 (tmm-80) REVERT: aO 137 LYS cc_start: 0.9031 (tttp) cc_final: 0.8784 (tptp) REVERT: aQ 29 ASN cc_start: 0.8609 (m-40) cc_final: 0.8369 (t0) REVERT: aQ 50 ARG cc_start: 0.8210 (ttp80) cc_final: 0.7638 (tpt90) REVERT: aR 26 ARG cc_start: 0.8879 (mtt180) cc_final: 0.8339 (mmt-90) REVERT: aR 107 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7831 (mm-30) REVERT: aR 116 THR cc_start: 0.9046 (m) cc_final: 0.8618 (p) REVERT: aR 135 LYS cc_start: 0.8908 (ttpp) cc_final: 0.8544 (ttpt) REVERT: bM 42 GLN cc_start: 0.8651 (tp40) cc_final: 0.8323 (tp-100) REVERT: bM 46 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8739 (mm-30) REVERT: bM 65 ASP cc_start: 0.9168 (p0) cc_final: 0.8800 (p0) REVERT: bM 97 TYR cc_start: 0.9228 (m-10) cc_final: 0.8923 (m-10) REVERT: bN 24 MET cc_start: 0.8883 (mpp) cc_final: 0.8294 (mpp) REVERT: bN 30 TYR cc_start: 0.8426 (t80) cc_final: 0.7734 (t80) REVERT: bN 45 SER cc_start: 0.9090 (t) cc_final: 0.8728 (m) REVERT: bN 58 LYS cc_start: 0.8171 (tttm) cc_final: 0.7620 (mptt) REVERT: bN 65 ILE cc_start: 0.8706 (mt) cc_final: 0.8433 (tt) REVERT: bN 99 MET cc_start: 0.9315 (ttp) cc_final: 0.9061 (ttm) REVERT: bN 117 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8052 (mp0) REVERT: bN 134 GLN cc_start: 0.8870 (OUTLIER) cc_final: 0.8454 (mt0) REVERT: bO 68 SER cc_start: 0.8977 (p) cc_final: 0.8763 (m) REVERT: bO 143 LEU cc_start: 0.8696 (mt) cc_final: 0.8490 (tt) REVERT: bP 25 GLU cc_start: 0.8476 (tm-30) cc_final: 0.8231 (mm-30) REVERT: bP 64 ASP cc_start: 0.9045 (OUTLIER) cc_final: 0.8780 (p0) REVERT: bP 67 ARG cc_start: 0.8856 (mtm180) cc_final: 0.8382 (mtt-85) REVERT: bQ 7 LYS cc_start: 0.8559 (mttm) cc_final: 0.8253 (tttp) REVERT: bQ 30 PHE cc_start: 0.9297 (t80) cc_final: 0.8961 (t80) REVERT: bQ 36 ARG cc_start: 0.8361 (ptm-80) cc_final: 0.8111 (ptm160) REVERT: bQ 48 ARG cc_start: 0.8634 (ptm-80) cc_final: 0.8317 (ptm-80) REVERT: bQ 60 PHE cc_start: 0.8958 (m-80) cc_final: 0.8569 (m-80) REVERT: bQ 79 GLU cc_start: 0.9079 (pt0) cc_final: 0.8605 (tt0) REVERT: bQ 116 ARG cc_start: 0.8400 (mtm-85) cc_final: 0.7954 (mtp85) REVERT: bQ 137 LYS cc_start: 0.9126 (tmtt) cc_final: 0.8816 (tmtt) REVERT: bQ 166 PHE cc_start: 0.9064 (m-80) cc_final: 0.8837 (m-10) REVERT: bR 1 MET cc_start: 0.8442 (ttp) cc_final: 0.8194 (mtp) REVERT: bR 8 VAL cc_start: 0.9399 (t) cc_final: 0.9105 (p) REVERT: bR 25 GLU cc_start: 0.9560 (OUTLIER) cc_final: 0.9290 (pt0) REVERT: bR 80 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8515 (mtm180) REVERT: bR 81 TYR cc_start: 0.9102 (t80) cc_final: 0.8791 (t80) REVERT: bR 165 TYR cc_start: 0.8918 (m-80) cc_final: 0.8575 (m-10) REVERT: bR 168 TYR cc_start: 0.9284 (t80) cc_final: 0.8891 (t80) REVERT: bS 63 ARG cc_start: 0.8555 (mmm160) cc_final: 0.8134 (mmm160) REVERT: bS 80 MET cc_start: 0.8396 (mmm) cc_final: 0.7343 (mmp) REVERT: bS 86 ARG cc_start: 0.9216 (ttm170) cc_final: 0.8598 (mmt180) REVERT: bS 116 ARG cc_start: 0.9096 (mtp85) cc_final: 0.8877 (mtp85) REVERT: bT 80 ARG cc_start: 0.8338 (mtm-85) cc_final: 0.7977 (mtm-85) REVERT: bT 134 GLN cc_start: 0.9417 (OUTLIER) cc_final: 0.8911 (tp40) REVERT: bT 162 MET cc_start: 0.9156 (mmm) cc_final: 0.8811 (mmm) REVERT: bU 17 ARG cc_start: 0.7031 (ptm160) cc_final: 0.6403 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8643 (t80) cc_final: 0.8441 (t80) REVERT: bU 173 MET cc_start: 0.8358 (mmt) cc_final: 0.7912 (mmm) REVERT: bV 19 LEU cc_start: 0.8948 (mt) cc_final: 0.8643 (tt) REVERT: bV 25 GLU cc_start: 0.9424 (mm-30) cc_final: 0.9175 (mm-30) REVERT: bV 36 LEU cc_start: 0.7008 (pp) cc_final: 0.6771 (tt) REVERT: bV 120 ASN cc_start: 0.9613 (m-40) cc_final: 0.9403 (m110) REVERT: bV 126 ILE cc_start: 0.8891 (OUTLIER) cc_final: 0.8640 (mp) REVERT: bV 137 LYS cc_start: 0.9310 (ptmm) cc_final: 0.9066 (ptpp) REVERT: bV 165 TYR cc_start: 0.8104 (m-80) cc_final: 0.7533 (m-80) REVERT: bW 25 ASP cc_start: 0.9395 (m-30) cc_final: 0.9085 (m-30) REVERT: bW 52 VAL cc_start: 0.9396 (t) cc_final: 0.9105 (p) REVERT: bW 53 LYS cc_start: 0.9109 (mmtp) cc_final: 0.8896 (mmtp) REVERT: bW 81 THR cc_start: 0.9065 (p) cc_final: 0.8786 (t) REVERT: bW 88 LEU cc_start: 0.9159 (mt) cc_final: 0.8950 (mt) REVERT: bW 91 TYR cc_start: 0.8820 (m-80) cc_final: 0.8148 (m-80) REVERT: bX 12 SER cc_start: 0.9095 (m) cc_final: 0.8490 (t) REVERT: bX 15 GLN cc_start: 0.9379 (mt0) cc_final: 0.9118 (tt0) REVERT: bX 93 ARG cc_start: 0.8081 (ttp80) cc_final: 0.7731 (ttp80) REVERT: bX 103 ASP cc_start: 0.8963 (t70) cc_final: 0.8610 (t0) REVERT: bX 167 ASP cc_start: 0.9555 (m-30) cc_final: 0.9290 (p0) REVERT: bX 168 TYR cc_start: 0.9080 (t80) cc_final: 0.8666 (t80) REVERT: bY 7 THR cc_start: 0.8130 (m) cc_final: 0.7809 (p) REVERT: bY 33 TYR cc_start: 0.7713 (t80) cc_final: 0.7304 (t80) REVERT: bY 35 ASN cc_start: 0.9392 (m-40) cc_final: 0.9080 (m-40) REVERT: bY 40 GLN cc_start: 0.9402 (tp-100) cc_final: 0.9155 (tp40) REVERT: bY 52 LYS cc_start: 0.8243 (ttmt) cc_final: 0.7842 (ttpt) REVERT: cC 36 ARG cc_start: 0.9021 (ttp-110) cc_final: 0.8480 (tpt90) REVERT: cC 37 ARG cc_start: 0.8462 (ttm110) cc_final: 0.8056 (ttm110) REVERT: cC 42 GLN cc_start: 0.9559 (tp40) cc_final: 0.9185 (tp-100) REVERT: cE 63 ARG cc_start: 0.9317 (mmm-85) cc_final: 0.9000 (mmm-85) REVERT: cF 24 MET cc_start: 0.9293 (ttt) cc_final: 0.9034 (tpp) REVERT: cF 39 ARG cc_start: 0.9445 (mmm160) cc_final: 0.9115 (mmp80) REVERT: cF 86 ARG cc_start: 0.8933 (ttp-170) cc_final: 0.8640 (ptt-90) REVERT: dA 35 GLU cc_start: 0.8196 (tp30) cc_final: 0.7979 (tp30) REVERT: dA 39 ARG cc_start: 0.8840 (ttm170) cc_final: 0.8416 (mmt-90) REVERT: dA 42 GLN cc_start: 0.8490 (tp-100) cc_final: 0.8202 (tm-30) REVERT: dA 48 ARG cc_start: 0.8074 (ptt90) cc_final: 0.7572 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7655 (tmtt) cc_final: 0.7254 (mmmt) REVERT: dA 78 GLU cc_start: 0.8265 (tt0) cc_final: 0.7981 (pm20) REVERT: dB 2 GLN cc_start: 0.7317 (tt0) cc_final: 0.6683 (tm-30) REVERT: dB 18 TYR cc_start: 0.7624 (m-80) cc_final: 0.6904 (m-80) REVERT: dB 87 ASP cc_start: 0.8551 (m-30) cc_final: 0.8151 (m-30) REVERT: dB 166 PHE cc_start: 0.8391 (m-80) cc_final: 0.8141 (m-80) REVERT: dB 168 TYR cc_start: 0.9086 (t80) cc_final: 0.8755 (t80) REVERT: dC 73 TYR cc_start: 0.8717 (t80) cc_final: 0.8486 (t80) REVERT: dD 3 ASP cc_start: 0.4520 (OUTLIER) cc_final: 0.4198 (p0) REVERT: dD 30 TYR cc_start: 0.7751 (t80) cc_final: 0.7220 (t80) REVERT: dD 37 ARG cc_start: 0.7734 (mtt90) cc_final: 0.7398 (mtm110) REVERT: dD 131 GLN cc_start: 0.6777 (tm-30) cc_final: 0.6561 (tm-30) REVERT: dD 134 GLN cc_start: 0.8308 (mt0) cc_final: 0.7970 (mt0) REVERT: dD 138 GLU cc_start: 0.9206 (mm-30) cc_final: 0.8987 (mm-30) REVERT: dF 20 ASP cc_start: 0.8109 (t70) cc_final: 0.7272 (p0) REVERT: dF 87 ASP cc_start: 0.8327 (m-30) cc_final: 0.8089 (m-30) REVERT: dF 119 TYR cc_start: 0.8947 (m-10) cc_final: 0.8523 (m-80) REVERT: dF 147 ASP cc_start: 0.9321 (OUTLIER) cc_final: 0.9056 (p0) REVERT: dG 17 ARG cc_start: 0.7749 (ptp90) cc_final: 0.7078 (ttp-110) REVERT: dG 57 ASP cc_start: 0.8703 (m-30) cc_final: 0.8381 (m-30) REVERT: dG 61 GLN cc_start: 0.9552 (tt0) cc_final: 0.9297 (tm-30) REVERT: dH 10 ASN cc_start: 0.8745 (OUTLIER) cc_final: 0.8270 (t0) REVERT: dH 86 ARG cc_start: 0.8932 (OUTLIER) cc_final: 0.8286 (tmm-80) REVERT: dI 17 ARG cc_start: 0.8649 (ptm160) cc_final: 0.8316 (ptt90) REVERT: dI 26 ARG cc_start: 0.8718 (mtp85) cc_final: 0.8360 (mtm-85) REVERT: dJ 167 ASP cc_start: 0.9312 (m-30) cc_final: 0.9070 (m-30) REVERT: dK 48 ARG cc_start: 0.8689 (ptt-90) cc_final: 0.8454 (ptp90) REVERT: dK 63 ARG cc_start: 0.9127 (mmm160) cc_final: 0.8631 (mmm160) REVERT: dK 72 ASN cc_start: 0.8905 (t0) cc_final: 0.8637 (t0) REVERT: dK 87 ASP cc_start: 0.9075 (m-30) cc_final: 0.8631 (m-30) REVERT: dK 91 TYR cc_start: 0.9306 (m-80) cc_final: 0.8346 (m-80) REVERT: dK 134 ARG cc_start: 0.9102 (ptp-110) cc_final: 0.8828 (ptp90) REVERT: dL 10 ASN cc_start: 0.9124 (m-40) cc_final: 0.8686 (m110) REVERT: dL 18 TYR cc_start: 0.8230 (m-80) cc_final: 0.7361 (m-80) REVERT: dL 20 ASP cc_start: 0.8514 (t0) cc_final: 0.7783 (p0) REVERT: dL 165 TYR cc_start: 0.8764 (m-80) cc_final: 0.8531 (m-80) REVERT: dM 33 ARG cc_start: 0.8036 (ptm160) cc_final: 0.7606 (ptt-90) REVERT: dM 62 ARG cc_start: 0.9079 (mtp-110) cc_final: 0.8878 (mtm110) REVERT: dM 156 ARG cc_start: 0.9394 (mmm-85) cc_final: 0.8416 (ptt90) REVERT: dM 194 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8844 (tt) REVERT: dM 288 GLU cc_start: 0.9093 (mt-10) cc_final: 0.8889 (mt-10) REVERT: dM 316 LYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8710 (mptt) REVERT: dM 355 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.7897 (t80) REVERT: dM 401 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8231 (pm20) REVERT: dM 412 GLU cc_start: 0.7981 (tt0) cc_final: 0.7733 (tt0) REVERT: dM 590 GLU cc_start: 0.9375 (tp30) cc_final: 0.9094 (tp30) REVERT: dM 715 GLU cc_start: 0.8925 (tm-30) cc_final: 0.8618 (tm-30) REVERT: dM 836 GLN cc_start: 0.9229 (mt0) cc_final: 0.8924 (tm-30) REVERT: dM 868 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.8298 (ttt180) REVERT: dM 927 ARG cc_start: 0.8115 (mtm-85) cc_final: 0.7708 (tpt170) REVERT: dM 989 MET cc_start: 0.9200 (tpp) cc_final: 0.8942 (mmp) REVERT: dN 10 ASN cc_start: 0.8648 (m-40) cc_final: 0.8152 (m110) REVERT: dN 54 GLU cc_start: 0.9049 (tp30) cc_final: 0.8538 (tp30) REVERT: dN 75 MET cc_start: 0.9281 (tpp) cc_final: 0.8817 (tpp) REVERT: dO 36 ARG cc_start: 0.9318 (ttm170) cc_final: 0.9057 (ttp80) REVERT: dO 38 LEU cc_start: 0.8966 (mt) cc_final: 0.8654 (mt) REVERT: dO 60 PHE cc_start: 0.9130 (m-80) cc_final: 0.8696 (p90) REVERT: dO 63 ARG cc_start: 0.8689 (mmm160) cc_final: 0.8299 (mmm160) REVERT: dQ 29 ASN cc_start: 0.8657 (m-40) cc_final: 0.8353 (t0) REVERT: dQ 50 ARG cc_start: 0.8269 (ttp80) cc_final: 0.7744 (tpt90) REVERT: dQ 68 SER cc_start: 0.8790 (t) cc_final: 0.8274 (p) REVERT: dR 26 ARG cc_start: 0.8922 (mtt180) cc_final: 0.8398 (mmt-90) REVERT: dR 116 THR cc_start: 0.8999 (m) cc_final: 0.8598 (p) REVERT: dR 166 GLU cc_start: 0.8690 (mp0) cc_final: 0.8466 (mp0) REVERT: eM 53 LYS cc_start: 0.8330 (pttt) cc_final: 0.7742 (mmtt) REVERT: eM 58 GLN cc_start: 0.9248 (mt0) cc_final: 0.8857 (tt0) REVERT: eM 62 LYS cc_start: 0.9308 (tptm) cc_final: 0.8949 (mmtm) REVERT: eM 65 ASP cc_start: 0.9317 (p0) cc_final: 0.8707 (p0) REVERT: eM 99 ILE cc_start: 0.9476 (OUTLIER) cc_final: 0.9234 (mp) REVERT: eM 116 ARG cc_start: 0.8676 (mtm-85) cc_final: 0.8441 (mtt90) REVERT: eN 24 MET cc_start: 0.8871 (mmt) cc_final: 0.8532 (mpp) REVERT: eN 30 TYR cc_start: 0.8518 (t80) cc_final: 0.7904 (t80) REVERT: eN 45 SER cc_start: 0.9180 (OUTLIER) cc_final: 0.8862 (m) REVERT: eN 58 LYS cc_start: 0.8255 (tttm) cc_final: 0.7691 (mptt) REVERT: eN 65 ILE cc_start: 0.8729 (mt) cc_final: 0.8427 (tt) REVERT: eN 99 MET cc_start: 0.9368 (ttp) cc_final: 0.9116 (ttm) REVERT: eN 117 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7955 (mm-30) REVERT: eN 134 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8408 (mt0) REVERT: eO 15 GLU cc_start: 0.7858 (pt0) cc_final: 0.7583 (pt0) REVERT: eO 68 SER cc_start: 0.9164 (p) cc_final: 0.8961 (m) REVERT: eO 161 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7722 (tm-30) REVERT: eP 19 LEU cc_start: 0.8463 (mt) cc_final: 0.8111 (mp) REVERT: eP 64 ASP cc_start: 0.8956 (OUTLIER) cc_final: 0.8711 (p0) REVERT: eP 67 ARG cc_start: 0.8819 (mtm180) cc_final: 0.8278 (mtt-85) REVERT: eP 147 ASP cc_start: 0.8287 (OUTLIER) cc_final: 0.7751 (t0) REVERT: eQ 6 THR cc_start: 0.8950 (OUTLIER) cc_final: 0.8545 (m) REVERT: eQ 30 PHE cc_start: 0.9244 (t80) cc_final: 0.8964 (t80) REVERT: eQ 54 GLN cc_start: 0.9267 (pp30) cc_final: 0.9013 (tm-30) REVERT: eQ 60 PHE cc_start: 0.9101 (m-80) cc_final: 0.8719 (m-80) REVERT: eQ 79 GLU cc_start: 0.9057 (pt0) cc_final: 0.8643 (tt0) REVERT: eQ 113 VAL cc_start: 0.8885 (OUTLIER) cc_final: 0.8489 (m) REVERT: eQ 116 ARG cc_start: 0.8182 (mtp180) cc_final: 0.7918 (mtp180) REVERT: eQ 137 LYS cc_start: 0.9178 (tmtt) cc_final: 0.8852 (tmtt) REVERT: eQ 166 PHE cc_start: 0.9202 (m-80) cc_final: 0.8835 (m-80) REVERT: eR 8 VAL cc_start: 0.9420 (t) cc_final: 0.9117 (p) REVERT: eR 24 MET cc_start: 0.9576 (mmt) cc_final: 0.9226 (mmt) REVERT: eR 81 TYR cc_start: 0.9096 (t80) cc_final: 0.8785 (t80) REVERT: eR 165 TYR cc_start: 0.9022 (m-80) cc_final: 0.8727 (m-10) REVERT: eR 168 TYR cc_start: 0.9293 (t80) cc_final: 0.8905 (t80) REVERT: eS 36 ARG cc_start: 0.8585 (mtm110) cc_final: 0.8222 (ttp80) REVERT: eS 86 ARG cc_start: 0.9068 (ttm170) cc_final: 0.8568 (mpt180) REVERT: eT 99 MET cc_start: 0.9140 (tmm) cc_final: 0.8920 (tmm) REVERT: eT 134 GLN cc_start: 0.9363 (tp40) cc_final: 0.8841 (tp40) REVERT: eT 138 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8417 (mp0) REVERT: eT 162 MET cc_start: 0.9197 (mmm) cc_final: 0.8740 (mmm) REVERT: eT 165 TYR cc_start: 0.8411 (m-10) cc_final: 0.8042 (m-10) REVERT: eU 17 ARG cc_start: 0.6994 (ptm160) cc_final: 0.6515 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8711 (t80) cc_final: 0.8164 (t80) REVERT: eU 173 MET cc_start: 0.8105 (mmt) cc_final: 0.7444 (mmm) REVERT: eV 24 MET cc_start: 0.8769 (mmt) cc_final: 0.8490 (mmm) REVERT: eV 50 ASN cc_start: 0.8863 (t0) cc_final: 0.8563 (t0) REVERT: eV 76 TYR cc_start: 0.8097 (t80) cc_final: 0.7649 (t80) REVERT: eV 99 MET cc_start: 0.9201 (tmm) cc_final: 0.8714 (tmm) REVERT: eV 120 ASN cc_start: 0.9571 (m-40) cc_final: 0.9353 (m110) REVERT: eV 126 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8676 (mp) REVERT: eV 165 TYR cc_start: 0.8454 (m-80) cc_final: 0.7959 (m-80) REVERT: eW 25 ASP cc_start: 0.9300 (m-30) cc_final: 0.9007 (m-30) REVERT: eW 80 MET cc_start: 0.9082 (mmm) cc_final: 0.8827 (mpp) REVERT: eW 87 ASP cc_start: 0.8758 (m-30) cc_final: 0.8525 (m-30) REVERT: eW 91 TYR cc_start: 0.9160 (m-80) cc_final: 0.8450 (m-80) REVERT: eX 12 SER cc_start: 0.8995 (m) cc_final: 0.8398 (t) REVERT: eX 15 GLN cc_start: 0.9379 (mt0) cc_final: 0.9091 (tt0) REVERT: eX 76 TYR cc_start: 0.7519 (t80) cc_final: 0.7062 (t80) REVERT: eX 78 THR cc_start: 0.8676 (p) cc_final: 0.8369 (p) REVERT: eX 93 ARG cc_start: 0.8546 (ttp80) cc_final: 0.8239 (ttp80) REVERT: eX 99 MET cc_start: 0.9063 (tmm) cc_final: 0.8861 (tmm) REVERT: eX 162 MET cc_start: 0.7399 (tmm) cc_final: 0.7026 (tmm) REVERT: eX 166 PHE cc_start: 0.9436 (m-80) cc_final: 0.8776 (m-80) REVERT: eX 168 TYR cc_start: 0.9062 (t80) cc_final: 0.8542 (t80) REVERT: eX 170 CYS cc_start: 0.9023 (m) cc_final: 0.8709 (m) REVERT: eY 7 THR cc_start: 0.7996 (m) cc_final: 0.7781 (p) REVERT: eY 33 TYR cc_start: 0.7726 (t80) cc_final: 0.7350 (t80) REVERT: eY 40 GLN cc_start: 0.9395 (tp-100) cc_final: 0.9133 (tp40) REVERT: eY 52 LYS cc_start: 0.8853 (ttpt) cc_final: 0.8406 (ttpp) REVERT: fC 38 LEU cc_start: 0.9209 (tt) cc_final: 0.8894 (pp) REVERT: fC 42 GLN cc_start: 0.9400 (tp40) cc_final: 0.8978 (tp40) REVERT: fD 67 ARG cc_start: 0.8383 (mtm180) cc_final: 0.7993 (mtm-85) REVERT: fD 79 ARG cc_start: 0.9293 (tmm-80) cc_final: 0.9014 (ttt180) REVERT: fD 94 TYR cc_start: 0.9002 (m-80) cc_final: 0.8778 (m-80) REVERT: fE 165 TYR cc_start: 0.9254 (m-10) cc_final: 0.9038 (m-80) REVERT: fF 86 ARG cc_start: 0.8901 (ttp-170) cc_final: 0.8522 (ptt-90) outliers start: 524 outliers final: 353 residues processed: 4348 average time/residue: 1.0148 time to fit residues: 7578.1812 Evaluate side-chains 4460 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 4077 time to evaluate : 8.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 59 LEU Chi-restraints excluded: chain aA residue 95 VAL Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aB residue 78 THR Chi-restraints excluded: chain aB residue 130 VAL Chi-restraints excluded: chain aB residue 140 THR Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 62 TYR Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 88 LEU Chi-restraints excluded: chain aF residue 126 ILE Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aF residue 147 ASP Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aG residue 141 CYS Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 13 ASP Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aK residue 63 ARG Chi-restraints excluded: chain aK residue 66 VAL Chi-restraints excluded: chain aK residue 121 SER Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 42 SER Chi-restraints excluded: chain aL residue 63 SER Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 88 LEU Chi-restraints excluded: chain aM residue 2 VAL Chi-restraints excluded: chain aM residue 26 ILE Chi-restraints excluded: chain aM residue 172 THR Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 260 GLN Chi-restraints excluded: chain aM residue 346 ILE Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 364 SER Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 622 LEU Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 683 LEU Chi-restraints excluded: chain aM residue 714 THR Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 738 LEU Chi-restraints excluded: chain aM residue 785 THR Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 868 ARG Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 958 THR Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aN residue 140 THR Chi-restraints excluded: chain aO residue 6 THR Chi-restraints excluded: chain aO residue 19 LEU Chi-restraints excluded: chain aO residue 25 ASP Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 66 VAL Chi-restraints excluded: chain aO residue 96 THR Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aO residue 141 CYS Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 105 SER Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aP residue 144 VAL Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aR residue 7 THR Chi-restraints excluded: chain aR residue 15 THR Chi-restraints excluded: chain aR residue 24 VAL Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 21 THR Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 118 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 61 GLN Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 100 VAL Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bO residue 169 VAL Chi-restraints excluded: chain bP residue 43 VAL Chi-restraints excluded: chain bP residue 45 SER Chi-restraints excluded: chain bP residue 56 VAL Chi-restraints excluded: chain bP residue 64 ASP Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 147 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 3 SER Chi-restraints excluded: chain bQ residue 4 VAL Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 6 THR Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 95 VAL Chi-restraints excluded: chain bQ residue 99 ILE Chi-restraints excluded: chain bQ residue 113 VAL Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 44 ILE Chi-restraints excluded: chain bR residue 56 VAL Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 80 ARG Chi-restraints excluded: chain bR residue 85 ILE Chi-restraints excluded: chain bR residue 88 LEU Chi-restraints excluded: chain bR residue 96 THR Chi-restraints excluded: chain bR residue 118 THR Chi-restraints excluded: chain bR residue 126 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 31 VAL Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 115 VAL Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 47 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bT residue 134 GLN Chi-restraints excluded: chain bU residue 4 VAL Chi-restraints excluded: chain bU residue 8 SER Chi-restraints excluded: chain bU residue 99 ILE Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bU residue 143 LEU Chi-restraints excluded: chain bU residue 161 GLU Chi-restraints excluded: chain bV residue 12 SER Chi-restraints excluded: chain bV residue 13 ASP Chi-restraints excluded: chain bV residue 43 VAL Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 100 LEU Chi-restraints excluded: chain bV residue 126 ILE Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 105 THR Chi-restraints excluded: chain bW residue 117 GLU Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 5 ILE Chi-restraints excluded: chain bX residue 6 THR Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bX residue 122 LEU Chi-restraints excluded: chain bX residue 124 VAL Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain bY residue 31 VAL Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 67 VAL Chi-restraints excluded: chain dA residue 85 LEU Chi-restraints excluded: chain dA residue 95 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 112 LEU Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 46 ASN Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dE residue 143 LEU Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 66 THR Chi-restraints excluded: chain dF residue 88 LEU Chi-restraints excluded: chain dF residue 106 ILE Chi-restraints excluded: chain dF residue 126 ILE Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dF residue 147 ASP Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 20 SER Chi-restraints excluded: chain dG residue 88 LEU Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dG residue 141 CYS Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 13 ASP Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dH residue 86 ARG Chi-restraints excluded: chain dH residue 103 ASP Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dH residue 143 LEU Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dI residue 164 SER Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 85 ILE Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dK residue 5 VAL Chi-restraints excluded: chain dK residue 66 VAL Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 290 VAL Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 440 THR Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 622 LEU Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 714 THR Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 738 LEU Chi-restraints excluded: chain dM residue 785 THR Chi-restraints excluded: chain dM residue 865 VAL Chi-restraints excluded: chain dM residue 868 ARG Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 958 THR Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 21 THR Chi-restraints excluded: chain dN residue 63 SER Chi-restraints excluded: chain dN residue 77 THR Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dO residue 6 THR Chi-restraints excluded: chain dO residue 19 LEU Chi-restraints excluded: chain dO residue 47 ASN Chi-restraints excluded: chain dO residue 66 VAL Chi-restraints excluded: chain dO residue 96 THR Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 8 VAL Chi-restraints excluded: chain dP residue 78 THR Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dP residue 144 VAL Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 7 LYS Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 7 THR Chi-restraints excluded: chain dR residue 24 VAL Chi-restraints excluded: chain dR residue 33 SER Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 160 MET Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 49 GLU Chi-restraints excluded: chain eM residue 51 ILE Chi-restraints excluded: chain eM residue 66 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 99 ILE Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 112 LEU Chi-restraints excluded: chain eM residue 121 SER Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 21 THR Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 45 SER Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 109 GLU Chi-restraints excluded: chain eN residue 118 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 143 LEU Chi-restraints excluded: chain eO residue 6 THR Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 61 GLN Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eO residue 142 SER Chi-restraints excluded: chain eO residue 169 VAL Chi-restraints excluded: chain eP residue 64 ASP Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eP residue 103 ASP Chi-restraints excluded: chain eP residue 147 ASP Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 6 THR Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 43 THR Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 113 VAL Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 44 ILE Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eR residue 85 ILE Chi-restraints excluded: chain eR residue 96 THR Chi-restraints excluded: chain eR residue 126 ILE Chi-restraints excluded: chain eR residue 129 THR Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 52 VAL Chi-restraints excluded: chain eS residue 66 VAL Chi-restraints excluded: chain eS residue 84 CYS Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 115 VAL Chi-restraints excluded: chain eS residue 122 LEU Chi-restraints excluded: chain eS residue 124 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eT residue 78 THR Chi-restraints excluded: chain eU residue 8 SER Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 85 ILE Chi-restraints excluded: chain eV residue 100 LEU Chi-restraints excluded: chain eV residue 126 ILE Chi-restraints excluded: chain eV residue 143 LEU Chi-restraints excluded: chain eV residue 170 CYS Chi-restraints excluded: chain eW residue 19 LEU Chi-restraints excluded: chain eW residue 27 ILE Chi-restraints excluded: chain eW residue 44 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 118 MET Chi-restraints excluded: chain eW residue 141 CYS Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 36 LEU Chi-restraints excluded: chain eX residue 61 LEU Chi-restraints excluded: chain eX residue 77 THR Chi-restraints excluded: chain eX residue 122 LEU Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 31 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fD residue 88 LEU Chi-restraints excluded: chain fE residue 85 LEU Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1246 optimal weight: 2.9990 chunk 849 optimal weight: 8.9990 chunk 21 optimal weight: 2.9990 chunk 1114 optimal weight: 1.9990 chunk 617 optimal weight: 10.0000 chunk 1276 optimal weight: 5.9990 chunk 1034 optimal weight: 0.4980 chunk 1 optimal weight: 3.9990 chunk 764 optimal weight: 10.0000 chunk 1343 optimal weight: 30.0000 chunk 377 optimal weight: 50.0000 overall best weight: 2.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aG 138 ASN aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 138 ASN ** aP 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bM 54 GLN bO 58 GLN bO 72 ASN bP 134 GLN bQ 29 ASN ** bQ 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bS 120 ASN bT 10 ASN bT 113 ASN bU 29 ASN bU 174 GLN bV 131 GLN ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dB 131 GLN dB 134 GLN ** dE 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dJ 50 ASN dJ 134 GLN dL 120 ASN ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dO 138 ASN dP 134 GLN eM 54 GLN eM 120 ASN eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eQ 58 GLN eQ 174 GLN ** eS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eU 29 ASN eV 131 GLN eX 47 ASN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fD 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 0.4073 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 113126 Z= 0.281 Angle : 0.648 11.789 154326 Z= 0.324 Chirality : 0.040 0.299 17828 Planarity : 0.004 0.074 20222 Dihedral : 8.178 84.177 20722 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 13.51 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.81 % Favored : 98.18 % Rotamer: Outliers : 5.22 % Allowed : 25.35 % Favored : 69.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.53 (0.07), residues: 15276 helix: 2.21 (0.05), residues: 12107 sheet: 0.54 (0.56), residues: 88 loop : -0.45 (0.11), residues: 3081 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPbY 36 HIS 0.006 0.001 HISdM1049 PHE 0.044 0.002 PHEdA 60 TYR 0.036 0.002 TYRdB 91 ARG 0.011 0.001 ARGdO 134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4628 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 469 poor density : 4159 time to evaluate : 8.327 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 36 ARG cc_start: 0.7756 (ttp80) cc_final: 0.7473 (tpp-160) REVERT: aA 42 GLN cc_start: 0.8578 (tp40) cc_final: 0.8250 (tm-30) REVERT: aA 48 ARG cc_start: 0.8215 (ptt90) cc_final: 0.7944 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7616 (tmtt) cc_final: 0.7287 (mmmt) REVERT: aA 78 GLU cc_start: 0.8453 (pm20) cc_final: 0.7817 (tm-30) REVERT: aA 86 ARG cc_start: 0.8486 (ttp80) cc_final: 0.8084 (ttp-170) REVERT: aB 18 TYR cc_start: 0.7345 (m-80) cc_final: 0.7036 (m-80) REVERT: aB 76 TYR cc_start: 0.9131 (t80) cc_final: 0.8674 (t80) REVERT: aB 87 ASP cc_start: 0.8716 (m-30) cc_final: 0.8138 (m-30) REVERT: aB 126 ILE cc_start: 0.7723 (pt) cc_final: 0.7488 (tt) REVERT: aB 166 PHE cc_start: 0.8130 (m-80) cc_final: 0.7905 (m-80) REVERT: aB 168 TYR cc_start: 0.8959 (t80) cc_final: 0.8426 (t80) REVERT: aC 49 ARG cc_start: 0.9301 (ptm160) cc_final: 0.9042 (ptt90) REVERT: aC 73 TYR cc_start: 0.8568 (t80) cc_final: 0.8194 (t80) REVERT: aD 18 TYR cc_start: 0.8657 (m-80) cc_final: 0.7707 (m-80) REVERT: aD 99 MET cc_start: 0.8726 (tmm) cc_final: 0.8335 (ppp) REVERT: aD 107 LEU cc_start: 0.8981 (mt) cc_final: 0.8759 (mt) REVERT: aD 134 GLN cc_start: 0.8888 (mt0) cc_final: 0.8460 (mp10) REVERT: aD 139 VAL cc_start: 0.9292 (m) cc_final: 0.9031 (p) REVERT: aD 161 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8273 (mp0) REVERT: aD 166 PHE cc_start: 0.8485 (m-80) cc_final: 0.8059 (m-80) REVERT: aF 24 MET cc_start: 0.6972 (mtp) cc_final: 0.6354 (mtt) REVERT: aF 91 TYR cc_start: 0.9111 (m-80) cc_final: 0.8884 (m-80) REVERT: aF 116 LYS cc_start: 0.9784 (tttt) cc_final: 0.9545 (tptt) REVERT: aF 147 ASP cc_start: 0.9091 (OUTLIER) cc_final: 0.8858 (p0) REVERT: aF 162 MET cc_start: 0.9403 (mmm) cc_final: 0.9185 (mmt) REVERT: aG 17 ARG cc_start: 0.8000 (ptp90) cc_final: 0.7326 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8195 (m-80) cc_final: 0.7596 (m-80) REVERT: aG 54 GLN cc_start: 0.8951 (mt0) cc_final: 0.8743 (mp10) REVERT: aG 57 ASP cc_start: 0.8662 (m-30) cc_final: 0.8319 (m-30) REVERT: aG 61 GLN cc_start: 0.9489 (tt0) cc_final: 0.9246 (tm-30) REVERT: aG 76 TYR cc_start: 0.8285 (t80) cc_final: 0.8047 (t80) REVERT: aG 136 MET cc_start: 0.9394 (mtp) cc_final: 0.9104 (mtt) REVERT: aG 137 LYS cc_start: 0.8621 (ttpp) cc_final: 0.8179 (tttt) REVERT: aG 161 GLU cc_start: 0.8867 (mp0) cc_final: 0.8620 (mp0) REVERT: aH 10 ASN cc_start: 0.8689 (OUTLIER) cc_final: 0.8267 (t0) REVERT: aI 17 ARG cc_start: 0.8675 (ptm160) cc_final: 0.8359 (ptt90) REVERT: aI 26 ARG cc_start: 0.8748 (mtp85) cc_final: 0.8402 (mtm-85) REVERT: aJ 167 ASP cc_start: 0.9243 (m-30) cc_final: 0.8997 (m-30) REVERT: aK 46 GLU cc_start: 0.9320 (mm-30) cc_final: 0.9043 (mt-10) REVERT: aK 63 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.8384 (ttm110) REVERT: aK 91 TYR cc_start: 0.9193 (m-80) cc_final: 0.8341 (m-80) REVERT: aK 120 ASN cc_start: 0.8585 (m110) cc_final: 0.8314 (m110) REVERT: aL 10 ASN cc_start: 0.9047 (m-40) cc_final: 0.8570 (m110) REVERT: aL 17 LYS cc_start: 0.7882 (mtmm) cc_final: 0.7550 (ptpp) REVERT: aL 18 TYR cc_start: 0.8332 (m-80) cc_final: 0.7953 (m-80) REVERT: aL 39 ARG cc_start: 0.9164 (ttm170) cc_final: 0.8733 (mmp80) REVERT: aL 165 TYR cc_start: 0.8650 (m-80) cc_final: 0.7832 (m-80) REVERT: aM 33 ARG cc_start: 0.8069 (ptm160) cc_final: 0.7553 (ptt-90) REVERT: aM 62 ARG cc_start: 0.8813 (mtp-110) cc_final: 0.8316 (mtm-85) REVERT: aM 156 ARG cc_start: 0.9383 (mmm-85) cc_final: 0.8412 (ptt90) REVERT: aM 194 ILE cc_start: 0.9018 (OUTLIER) cc_final: 0.8773 (tt) REVERT: aM 277 MET cc_start: 0.8825 (tpt) cc_final: 0.8443 (tpt) REVERT: aM 355 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.8128 (t80) REVERT: aM 401 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8439 (pm20) REVERT: aM 590 GLU cc_start: 0.9329 (tp30) cc_final: 0.9007 (tp30) REVERT: aM 656 GLN cc_start: 0.8972 (pt0) cc_final: 0.8612 (tt0) REVERT: aM 836 GLN cc_start: 0.9268 (tt0) cc_final: 0.9035 (tm-30) REVERT: aM 868 ARG cc_start: 0.8583 (OUTLIER) cc_final: 0.8322 (ttt180) REVERT: aM 927 ARG cc_start: 0.8169 (mtm-85) cc_final: 0.7750 (tpt170) REVERT: aN 10 ASN cc_start: 0.8651 (m-40) cc_final: 0.8277 (m110) REVERT: aN 54 GLU cc_start: 0.9026 (tp30) cc_final: 0.8524 (tm-30) REVERT: aN 79 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.8061 (ttp-110) REVERT: aN 147 ASP cc_start: 0.9245 (p0) cc_final: 0.8990 (p0) REVERT: aN 162 MET cc_start: 0.9132 (tpp) cc_final: 0.8575 (mmm) REVERT: aO 36 ARG cc_start: 0.9355 (ttm170) cc_final: 0.9110 (ttp80) REVERT: aO 62 LYS cc_start: 0.9476 (mmmm) cc_final: 0.9203 (mmmm) REVERT: aO 79 GLU cc_start: 0.8619 (mp0) cc_final: 0.8198 (pp20) REVERT: aO 109 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8279 (mp0) REVERT: aO 137 LYS cc_start: 0.9049 (tttp) cc_final: 0.8786 (tptp) REVERT: aP 30 TYR cc_start: 0.9272 (t80) cc_final: 0.9011 (t80) REVERT: aQ 29 ASN cc_start: 0.8568 (m-40) cc_final: 0.8201 (t0) REVERT: aQ 50 ARG cc_start: 0.8149 (ttp80) cc_final: 0.7582 (tpt90) REVERT: aQ 68 SER cc_start: 0.8780 (t) cc_final: 0.8296 (p) REVERT: aR 26 ARG cc_start: 0.8860 (mtt180) cc_final: 0.8383 (mmt-90) REVERT: aR 106 ASN cc_start: 0.8724 (t160) cc_final: 0.8232 (m-40) REVERT: aR 107 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7805 (mm-30) REVERT: aR 116 THR cc_start: 0.8989 (m) cc_final: 0.8615 (p) REVERT: aR 134 MET cc_start: 0.9056 (ttp) cc_final: 0.8806 (ttp) REVERT: bM 65 ASP cc_start: 0.9129 (p0) cc_final: 0.8440 (p0) REVERT: bM 138 ASN cc_start: 0.9440 (m-40) cc_final: 0.9230 (t0) REVERT: bN 24 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8302 (mpp) REVERT: bN 30 TYR cc_start: 0.8424 (t80) cc_final: 0.7729 (t80) REVERT: bN 45 SER cc_start: 0.9119 (t) cc_final: 0.8734 (m) REVERT: bN 58 LYS cc_start: 0.8171 (tttm) cc_final: 0.7619 (mptt) REVERT: bN 65 ILE cc_start: 0.8683 (mt) cc_final: 0.8439 (tt) REVERT: bN 99 MET cc_start: 0.9283 (ttp) cc_final: 0.8998 (ttm) REVERT: bN 117 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8008 (mp0) REVERT: bN 134 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.8364 (mt0) REVERT: bP 25 GLU cc_start: 0.8411 (tm-30) cc_final: 0.8160 (mm-30) REVERT: bP 64 ASP cc_start: 0.9038 (OUTLIER) cc_final: 0.8796 (p0) REVERT: bP 67 ARG cc_start: 0.8845 (mtm180) cc_final: 0.8362 (mtt-85) REVERT: bQ 7 LYS cc_start: 0.8550 (mttm) cc_final: 0.8314 (tmtt) REVERT: bQ 30 PHE cc_start: 0.9260 (t80) cc_final: 0.9055 (t80) REVERT: bQ 79 GLU cc_start: 0.9091 (pt0) cc_final: 0.8577 (tt0) REVERT: bQ 116 ARG cc_start: 0.8369 (mtm-85) cc_final: 0.7950 (mtp85) REVERT: bQ 161 GLU cc_start: 0.8262 (mp0) cc_final: 0.7514 (mp0) REVERT: bR 8 VAL cc_start: 0.9397 (t) cc_final: 0.9101 (p) REVERT: bR 24 MET cc_start: 0.9494 (mmt) cc_final: 0.9240 (mmt) REVERT: bR 25 GLU cc_start: 0.9597 (OUTLIER) cc_final: 0.9279 (pt0) REVERT: bR 28 LYS cc_start: 0.9415 (pptt) cc_final: 0.9144 (ptpt) REVERT: bR 80 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8401 (mtm180) REVERT: bR 81 TYR cc_start: 0.9007 (t80) cc_final: 0.8752 (t80) REVERT: bR 167 ASP cc_start: 0.9182 (m-30) cc_final: 0.8859 (m-30) REVERT: bS 47 ASN cc_start: 0.8996 (t0) cc_final: 0.8733 (t0) REVERT: bS 63 ARG cc_start: 0.8580 (mmm160) cc_final: 0.7944 (mmm160) REVERT: bS 86 ARG cc_start: 0.9210 (ttm170) cc_final: 0.8612 (mpt180) REVERT: bS 112 LEU cc_start: 0.9065 (mt) cc_final: 0.8793 (mt) REVERT: bT 80 ARG cc_start: 0.8262 (mtm-85) cc_final: 0.7586 (mtm-85) REVERT: bT 162 MET cc_start: 0.9157 (mmm) cc_final: 0.8701 (mmm) REVERT: bU 17 ARG cc_start: 0.7230 (ptm160) cc_final: 0.6617 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8622 (t80) cc_final: 0.8150 (t80) REVERT: bU 86 ARG cc_start: 0.8090 (ttp80) cc_final: 0.7661 (ptt90) REVERT: bU 97 TYR cc_start: 0.7897 (m-10) cc_final: 0.7358 (m-10) REVERT: bU 173 MET cc_start: 0.8380 (mmt) cc_final: 0.7885 (mmm) REVERT: bV 19 LEU cc_start: 0.8852 (mt) cc_final: 0.8429 (tt) REVERT: bV 50 ASN cc_start: 0.8708 (t0) cc_final: 0.8430 (t0) REVERT: bV 120 ASN cc_start: 0.9601 (m-40) cc_final: 0.9369 (m110) REVERT: bV 126 ILE cc_start: 0.9008 (OUTLIER) cc_final: 0.8783 (mp) REVERT: bV 137 LYS cc_start: 0.9333 (OUTLIER) cc_final: 0.9016 (ptpp) REVERT: bV 165 TYR cc_start: 0.8117 (m-80) cc_final: 0.7522 (m-80) REVERT: bW 18 TYR cc_start: 0.8495 (m-80) cc_final: 0.8069 (m-80) REVERT: bW 25 ASP cc_start: 0.9432 (m-30) cc_final: 0.9121 (m-30) REVERT: bW 72 ASN cc_start: 0.7133 (m-40) cc_final: 0.6927 (m-40) REVERT: bW 76 TYR cc_start: 0.9030 (t80) cc_final: 0.8328 (t80) REVERT: bW 81 THR cc_start: 0.9124 (p) cc_final: 0.8889 (t) REVERT: bW 88 LEU cc_start: 0.9100 (mt) cc_final: 0.8866 (mt) REVERT: bW 91 TYR cc_start: 0.8811 (m-80) cc_final: 0.8286 (m-80) REVERT: bX 12 SER cc_start: 0.9071 (m) cc_final: 0.8842 (t) REVERT: bX 87 ASP cc_start: 0.9204 (m-30) cc_final: 0.8855 (m-30) REVERT: bX 93 ARG cc_start: 0.8111 (ttp80) cc_final: 0.7750 (ttp80) REVERT: bX 103 ASP cc_start: 0.9074 (t70) cc_final: 0.8857 (t0) REVERT: bX 167 ASP cc_start: 0.9539 (m-30) cc_final: 0.9266 (p0) REVERT: bX 168 TYR cc_start: 0.9037 (t80) cc_final: 0.8755 (t80) REVERT: bY 7 THR cc_start: 0.8118 (m) cc_final: 0.7826 (p) REVERT: bY 33 TYR cc_start: 0.7799 (t80) cc_final: 0.7383 (t80) REVERT: bY 35 ASN cc_start: 0.9314 (m-40) cc_final: 0.8989 (m-40) REVERT: bY 52 LYS cc_start: 0.8250 (ttmt) cc_final: 0.7852 (ttpt) REVERT: cC 36 ARG cc_start: 0.9031 (ttp-110) cc_final: 0.8479 (tpt90) REVERT: cC 37 ARG cc_start: 0.8573 (ttm110) cc_final: 0.8184 (ttm110) REVERT: cC 42 GLN cc_start: 0.9556 (tp40) cc_final: 0.9214 (tp40) REVERT: cE 63 ARG cc_start: 0.9302 (mmm-85) cc_final: 0.8982 (mmm-85) REVERT: cF 24 MET cc_start: 0.9287 (ttt) cc_final: 0.8975 (tpt) REVERT: cF 39 ARG cc_start: 0.9458 (mmm160) cc_final: 0.9142 (mmp80) REVERT: cF 86 ARG cc_start: 0.8949 (ttp-170) cc_final: 0.8695 (ptt-90) REVERT: dA 15 GLU cc_start: 0.3277 (pt0) cc_final: 0.3035 (pt0) REVERT: dA 39 ARG cc_start: 0.8798 (ttm170) cc_final: 0.8388 (mmt180) REVERT: dA 42 GLN cc_start: 0.8448 (tp-100) cc_final: 0.8173 (tm-30) REVERT: dA 48 ARG cc_start: 0.8076 (ptt90) cc_final: 0.7763 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7653 (tmtt) cc_final: 0.7280 (mmmt) REVERT: dA 78 GLU cc_start: 0.8233 (tt0) cc_final: 0.7973 (pm20) REVERT: dB 2 GLN cc_start: 0.7323 (tt0) cc_final: 0.6804 (tm-30) REVERT: dB 18 TYR cc_start: 0.7520 (m-80) cc_final: 0.6941 (m-80) REVERT: dB 64 ASP cc_start: 0.9625 (t0) cc_final: 0.9352 (t0) REVERT: dB 67 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8774 (mpp80) REVERT: dB 86 ARG cc_start: 0.7978 (ttp-170) cc_final: 0.7777 (ttp-170) REVERT: dB 87 ASP cc_start: 0.8560 (m-30) cc_final: 0.8173 (m-30) REVERT: dB 166 PHE cc_start: 0.8397 (m-80) cc_final: 0.8185 (m-80) REVERT: dB 168 TYR cc_start: 0.9135 (t80) cc_final: 0.8647 (t80) REVERT: dB 173 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8644 (pp) REVERT: dC 38 ARG cc_start: 0.7022 (mtm-85) cc_final: 0.6756 (mtm-85) REVERT: dC 73 TYR cc_start: 0.8667 (t80) cc_final: 0.8450 (t80) REVERT: dD 3 ASP cc_start: 0.4428 (OUTLIER) cc_final: 0.4124 (p0) REVERT: dD 99 MET cc_start: 0.8441 (ppp) cc_final: 0.8059 (ppp) REVERT: dD 131 GLN cc_start: 0.6751 (tm-30) cc_final: 0.6523 (tm-30) REVERT: dD 134 GLN cc_start: 0.8377 (mt0) cc_final: 0.7937 (mt0) REVERT: dE 86 ARG cc_start: 0.8067 (mmm160) cc_final: 0.7851 (tpt-90) REVERT: dF 20 ASP cc_start: 0.8106 (t70) cc_final: 0.7273 (p0) REVERT: dF 67 ARG cc_start: 0.8561 (mtm180) cc_final: 0.8322 (mtm-85) REVERT: dF 116 LYS cc_start: 0.9826 (pptt) cc_final: 0.9491 (tptt) REVERT: dF 119 TYR cc_start: 0.8918 (m-10) cc_final: 0.8690 (m-80) REVERT: dG 17 ARG cc_start: 0.7795 (ptp90) cc_final: 0.7247 (ttp-110) REVERT: dG 57 ASP cc_start: 0.8651 (m-30) cc_final: 0.8334 (m-30) REVERT: dG 61 GLN cc_start: 0.9554 (tt0) cc_final: 0.9247 (tm-30) REVERT: dG 115 VAL cc_start: 0.9009 (m) cc_final: 0.8603 (p) REVERT: dG 161 GLU cc_start: 0.8872 (mp0) cc_final: 0.8546 (mp0) REVERT: dH 10 ASN cc_start: 0.8720 (OUTLIER) cc_final: 0.8166 (t0) REVERT: dI 17 ARG cc_start: 0.8619 (ptm160) cc_final: 0.8303 (ptt90) REVERT: dI 26 ARG cc_start: 0.8713 (mtp85) cc_final: 0.8478 (ttm110) REVERT: dJ 167 ASP cc_start: 0.9255 (m-30) cc_final: 0.8973 (m-30) REVERT: dK 47 ASN cc_start: 0.9242 (m-40) cc_final: 0.8965 (t0) REVERT: dK 48 ARG cc_start: 0.8665 (ptt-90) cc_final: 0.8401 (ptp90) REVERT: dK 63 ARG cc_start: 0.9036 (mmm160) cc_final: 0.8809 (ttm110) REVERT: dK 72 ASN cc_start: 0.8795 (t0) cc_final: 0.8524 (t0) REVERT: dK 87 ASP cc_start: 0.9093 (m-30) cc_final: 0.8659 (m-30) REVERT: dK 91 TYR cc_start: 0.9286 (m-80) cc_final: 0.8370 (m-80) REVERT: dL 10 ASN cc_start: 0.9125 (m-40) cc_final: 0.8708 (m110) REVERT: dL 18 TYR cc_start: 0.8112 (m-80) cc_final: 0.7341 (m-80) REVERT: dL 20 ASP cc_start: 0.8497 (t0) cc_final: 0.7821 (p0) REVERT: dL 165 TYR cc_start: 0.8618 (m-80) cc_final: 0.8339 (m-10) REVERT: dM 33 ARG cc_start: 0.7909 (ptm160) cc_final: 0.7438 (ptt-90) REVERT: dM 156 ARG cc_start: 0.9398 (mmm-85) cc_final: 0.8424 (ptt90) REVERT: dM 194 ILE cc_start: 0.9060 (OUTLIER) cc_final: 0.8796 (tt) REVERT: dM 275 PHE cc_start: 0.8973 (m-80) cc_final: 0.8744 (m-80) REVERT: dM 316 LYS cc_start: 0.9113 (OUTLIER) cc_final: 0.8676 (mptt) REVERT: dM 355 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.8016 (t80) REVERT: dM 401 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8313 (pm20) REVERT: dM 412 GLU cc_start: 0.7965 (tt0) cc_final: 0.7708 (tt0) REVERT: dM 469 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8857 (mm) REVERT: dM 590 GLU cc_start: 0.9353 (tp30) cc_final: 0.8961 (tp30) REVERT: dM 698 GLU cc_start: 0.7448 (mm-30) cc_final: 0.6717 (pt0) REVERT: dM 836 GLN cc_start: 0.9186 (mt0) cc_final: 0.8873 (tm-30) REVERT: dM 868 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8320 (ttt180) REVERT: dM 927 ARG cc_start: 0.8182 (mtm-85) cc_final: 0.7791 (tpt170) REVERT: dM 989 MET cc_start: 0.9219 (tpp) cc_final: 0.8953 (mmp) REVERT: dN 6 THR cc_start: 0.8076 (m) cc_final: 0.7507 (p) REVERT: dN 10 ASN cc_start: 0.8719 (m-40) cc_final: 0.8307 (m110) REVERT: dN 54 GLU cc_start: 0.9001 (tp30) cc_final: 0.8501 (tp30) REVERT: dN 80 ARG cc_start: 0.9008 (mtt90) cc_final: 0.8638 (mtt180) REVERT: dO 36 ARG cc_start: 0.9312 (ttm170) cc_final: 0.9069 (ttp80) REVERT: dO 38 LEU cc_start: 0.8999 (mt) cc_final: 0.8666 (mt) REVERT: dO 63 ARG cc_start: 0.8716 (mmm160) cc_final: 0.8276 (mmm160) REVERT: dO 79 GLU cc_start: 0.8126 (mp0) cc_final: 0.7666 (pp20) REVERT: dQ 29 ASN cc_start: 0.8606 (m-40) cc_final: 0.8273 (t0) REVERT: dQ 50 ARG cc_start: 0.8284 (ttp80) cc_final: 0.7760 (tpt90) REVERT: dQ 68 SER cc_start: 0.8791 (t) cc_final: 0.8283 (p) REVERT: dQ 174 GLN cc_start: 0.8256 (OUTLIER) cc_final: 0.8019 (mm-40) REVERT: dR 26 ARG cc_start: 0.8881 (mtt180) cc_final: 0.8413 (mmt-90) REVERT: dR 116 THR cc_start: 0.8956 (m) cc_final: 0.8558 (p) REVERT: dR 135 LYS cc_start: 0.8946 (ttpp) cc_final: 0.8613 (ttpt) REVERT: eM 53 LYS cc_start: 0.8364 (pttt) cc_final: 0.7861 (mmtt) REVERT: eM 58 GLN cc_start: 0.9253 (mt0) cc_final: 0.8886 (tt0) REVERT: eM 62 LYS cc_start: 0.9336 (tptm) cc_final: 0.8993 (mmtm) REVERT: eM 65 ASP cc_start: 0.9286 (p0) cc_final: 0.8433 (p0) REVERT: eM 116 ARG cc_start: 0.8643 (mtm-85) cc_final: 0.8425 (mtt90) REVERT: eN 24 MET cc_start: 0.8893 (mmt) cc_final: 0.8681 (mpp) REVERT: eN 30 TYR cc_start: 0.8483 (t80) cc_final: 0.7860 (t80) REVERT: eN 45 SER cc_start: 0.9133 (OUTLIER) cc_final: 0.8825 (m) REVERT: eN 58 LYS cc_start: 0.8232 (tttm) cc_final: 0.7704 (mptt) REVERT: eN 65 ILE cc_start: 0.8738 (mt) cc_final: 0.8475 (tt) REVERT: eN 99 MET cc_start: 0.9364 (ttp) cc_final: 0.9125 (ttm) REVERT: eN 117 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7962 (mm-30) REVERT: eN 134 GLN cc_start: 0.8859 (OUTLIER) cc_final: 0.8369 (mt0) REVERT: eO 17 ARG cc_start: 0.8313 (ttm170) cc_final: 0.8041 (tpt170) REVERT: eO 161 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7742 (tm-30) REVERT: eP 19 LEU cc_start: 0.8367 (mt) cc_final: 0.7929 (mp) REVERT: eP 64 ASP cc_start: 0.8951 (OUTLIER) cc_final: 0.8726 (p0) REVERT: eP 67 ARG cc_start: 0.8796 (mtm180) cc_final: 0.8229 (mtt-85) REVERT: eQ 6 THR cc_start: 0.8950 (OUTLIER) cc_final: 0.8726 (t) REVERT: eQ 30 PHE cc_start: 0.9224 (t80) cc_final: 0.8901 (t80) REVERT: eQ 54 GLN cc_start: 0.9246 (pp30) cc_final: 0.9007 (tp-100) REVERT: eQ 60 PHE cc_start: 0.9145 (m-80) cc_final: 0.8754 (m-80) REVERT: eQ 79 GLU cc_start: 0.9085 (pt0) cc_final: 0.8623 (tt0) REVERT: eQ 113 VAL cc_start: 0.8887 (OUTLIER) cc_final: 0.8514 (m) REVERT: eQ 116 ARG cc_start: 0.8160 (mtp180) cc_final: 0.7848 (mtp180) REVERT: eQ 137 LYS cc_start: 0.9108 (tmtt) cc_final: 0.8762 (tmtt) REVERT: eQ 166 PHE cc_start: 0.9152 (m-80) cc_final: 0.8801 (m-10) REVERT: eR 8 VAL cc_start: 0.9418 (t) cc_final: 0.9111 (p) REVERT: eR 15 GLN cc_start: 0.8602 (tt0) cc_final: 0.8396 (tt0) REVERT: eR 28 LYS cc_start: 0.9445 (pptt) cc_final: 0.9199 (ptpt) REVERT: eR 81 TYR cc_start: 0.9015 (t80) cc_final: 0.8745 (t80) REVERT: eR 165 TYR cc_start: 0.8987 (m-80) cc_final: 0.8690 (m-10) REVERT: eS 36 ARG cc_start: 0.8555 (mtm110) cc_final: 0.8323 (ttp80) REVERT: eS 86 ARG cc_start: 0.9136 (ttm170) cc_final: 0.8590 (mpt180) REVERT: eT 80 ARG cc_start: 0.8538 (mtt180) cc_final: 0.7962 (mtm180) REVERT: eT 99 MET cc_start: 0.9157 (tmm) cc_final: 0.8899 (tmm) REVERT: eT 162 MET cc_start: 0.9219 (mmm) cc_final: 0.8784 (mmm) REVERT: eT 165 TYR cc_start: 0.8484 (m-10) cc_final: 0.8107 (m-10) REVERT: eU 17 ARG cc_start: 0.7248 (ptm160) cc_final: 0.6756 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8701 (t80) cc_final: 0.8103 (t80) REVERT: eV 50 ASN cc_start: 0.8883 (t0) cc_final: 0.8617 (t0) REVERT: eV 76 TYR cc_start: 0.8131 (t80) cc_final: 0.7670 (t80) REVERT: eV 99 MET cc_start: 0.9221 (tmm) cc_final: 0.8709 (tmm) REVERT: eV 120 ASN cc_start: 0.9588 (m-40) cc_final: 0.9372 (m110) REVERT: eV 126 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8744 (mp) REVERT: eV 165 TYR cc_start: 0.8481 (m-80) cc_final: 0.8050 (m-80) REVERT: eW 25 ASP cc_start: 0.9285 (m-30) cc_final: 0.9040 (m-30) REVERT: eW 76 TYR cc_start: 0.8825 (t80) cc_final: 0.8216 (t80) REVERT: eW 88 LEU cc_start: 0.9140 (mt) cc_final: 0.8923 (mt) REVERT: eW 91 TYR cc_start: 0.9211 (m-80) cc_final: 0.8758 (m-80) REVERT: eW 124 THR cc_start: 0.6643 (m) cc_final: 0.6428 (m) REVERT: eW 173 MET cc_start: 0.7847 (mtm) cc_final: 0.7574 (mtm) REVERT: eX 12 SER cc_start: 0.8988 (m) cc_final: 0.8389 (t) REVERT: eX 67 ARG cc_start: 0.9670 (mtp180) cc_final: 0.9420 (mtt180) REVERT: eX 78 THR cc_start: 0.8477 (p) cc_final: 0.8249 (p) REVERT: eX 87 ASP cc_start: 0.9358 (m-30) cc_final: 0.9093 (m-30) REVERT: eX 93 ARG cc_start: 0.8576 (ttp80) cc_final: 0.8178 (ttp80) REVERT: eX 99 MET cc_start: 0.9093 (tmm) cc_final: 0.8853 (tmm) REVERT: eX 162 MET cc_start: 0.7366 (tmm) cc_final: 0.7080 (tmm) REVERT: eX 164 ILE cc_start: 0.9276 (OUTLIER) cc_final: 0.9071 (pp) REVERT: eX 167 ASP cc_start: 0.9684 (m-30) cc_final: 0.9323 (p0) REVERT: eX 168 TYR cc_start: 0.9063 (t80) cc_final: 0.8850 (t80) REVERT: eX 170 CYS cc_start: 0.9118 (m) cc_final: 0.8803 (m) REVERT: eY 33 TYR cc_start: 0.7792 (t80) cc_final: 0.7430 (t80) REVERT: eY 52 LYS cc_start: 0.8842 (ttpt) cc_final: 0.8411 (ttpp) REVERT: fC 38 LEU cc_start: 0.9208 (tt) cc_final: 0.8904 (pp) REVERT: fC 42 GLN cc_start: 0.9420 (tp40) cc_final: 0.9003 (tp40) REVERT: fD 94 TYR cc_start: 0.9025 (m-80) cc_final: 0.8781 (m-80) REVERT: fE 165 TYR cc_start: 0.9210 (m-10) cc_final: 0.8987 (m-80) REVERT: fF 86 ARG cc_start: 0.8899 (ttp-170) cc_final: 0.8564 (ptt-90) outliers start: 469 outliers final: 340 residues processed: 4315 average time/residue: 0.9792 time to fit residues: 7210.2421 Evaluate side-chains 4410 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 371 poor density : 4039 time to evaluate : 8.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 40 ILE Chi-restraints excluded: chain aA residue 44 LEU Chi-restraints excluded: chain aA residue 59 LEU Chi-restraints excluded: chain aA residue 95 VAL Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aB residue 78 THR Chi-restraints excluded: chain aB residue 130 VAL Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 88 LEU Chi-restraints excluded: chain aF residue 118 THR Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aF residue 147 ASP Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 89 ASP Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aG residue 141 CYS Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 75 MET Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 106 ILE Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aJ residue 129 THR Chi-restraints excluded: chain aK residue 4 VAL Chi-restraints excluded: chain aK residue 7 LYS Chi-restraints excluded: chain aK residue 63 ARG Chi-restraints excluded: chain aK residue 66 VAL Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 42 SER Chi-restraints excluded: chain aL residue 63 SER Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aM residue 2 VAL Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 26 ILE Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 622 LEU Chi-restraints excluded: chain aM residue 649 VAL Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 683 LEU Chi-restraints excluded: chain aM residue 687 THR Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 738 LEU Chi-restraints excluded: chain aM residue 785 THR Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 868 ARG Chi-restraints excluded: chain aM residue 919 ILE Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 958 THR Chi-restraints excluded: chain aM residue 1047 PHE Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 79 ARG Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aN residue 166 PHE Chi-restraints excluded: chain aO residue 6 THR Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aO residue 141 CYS Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 96 THR Chi-restraints excluded: chain aP residue 105 SER Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aP residue 144 VAL Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 7 LYS Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aR residue 15 THR Chi-restraints excluded: chain aR residue 83 LEU Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain bM residue 6 THR Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 42 SER Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 109 GLU Chi-restraints excluded: chain bN residue 118 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 100 VAL Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bP residue 56 VAL Chi-restraints excluded: chain bP residue 64 ASP Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 3 SER Chi-restraints excluded: chain bQ residue 4 VAL Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 99 ILE Chi-restraints excluded: chain bQ residue 113 VAL Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 61 LEU Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 80 ARG Chi-restraints excluded: chain bR residue 116 LYS Chi-restraints excluded: chain bR residue 126 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 115 VAL Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 92 LEU Chi-restraints excluded: chain bU residue 100 VAL Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bU residue 143 LEU Chi-restraints excluded: chain bV residue 12 SER Chi-restraints excluded: chain bV residue 13 ASP Chi-restraints excluded: chain bV residue 43 VAL Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 126 ILE Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 44 LEU Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 95 VAL Chi-restraints excluded: chain bW residue 117 GLU Chi-restraints excluded: chain bW residue 141 CYS Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 31 VAL Chi-restraints excluded: chain bY residue 49 LYS Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain cD residue 122 LEU Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 40 ILE Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 67 VAL Chi-restraints excluded: chain dA residue 95 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 67 ARG Chi-restraints excluded: chain dB residue 131 GLN Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 46 ASN Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 88 LEU Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 52 VAL Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 45 SER Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 85 ILE Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dJ residue 129 THR Chi-restraints excluded: chain dK residue 10 VAL Chi-restraints excluded: chain dK residue 15 GLU Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 15 GLN Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dL residue 88 LEU Chi-restraints excluded: chain dL residue 99 MET Chi-restraints excluded: chain dM residue 2 VAL Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 336 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 469 ILE Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 622 LEU Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 738 LEU Chi-restraints excluded: chain dM residue 868 ARG Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 958 THR Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 21 THR Chi-restraints excluded: chain dN residue 65 ILE Chi-restraints excluded: chain dN residue 77 THR Chi-restraints excluded: chain dN residue 79 ARG Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dN residue 140 THR Chi-restraints excluded: chain dO residue 6 THR Chi-restraints excluded: chain dO residue 66 VAL Chi-restraints excluded: chain dO residue 96 THR Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dP residue 144 VAL Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 7 LYS Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dQ residue 174 GLN Chi-restraints excluded: chain dR residue 33 SER Chi-restraints excluded: chain dR residue 66 LEU Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 49 GLU Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 121 SER Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 21 THR Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 45 SER Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 109 GLU Chi-restraints excluded: chain eN residue 118 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 143 LEU Chi-restraints excluded: chain eO residue 6 THR Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 61 GLN Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eO residue 142 SER Chi-restraints excluded: chain eP residue 43 VAL Chi-restraints excluded: chain eP residue 45 SER Chi-restraints excluded: chain eP residue 64 ASP Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eP residue 103 ASP Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 6 THR Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 61 GLN Chi-restraints excluded: chain eQ residue 99 ILE Chi-restraints excluded: chain eQ residue 113 VAL Chi-restraints excluded: chain eQ residue 126 ILE Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eR residue 126 ILE Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 31 VAL Chi-restraints excluded: chain eS residue 52 VAL Chi-restraints excluded: chain eS residue 84 CYS Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eU residue 4 VAL Chi-restraints excluded: chain eU residue 8 SER Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 92 LEU Chi-restraints excluded: chain eU residue 100 VAL Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eU residue 143 LEU Chi-restraints excluded: chain eV residue 12 SER Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 100 LEU Chi-restraints excluded: chain eV residue 126 ILE Chi-restraints excluded: chain eV residue 171 SER Chi-restraints excluded: chain eW residue 19 LEU Chi-restraints excluded: chain eW residue 43 THR Chi-restraints excluded: chain eW residue 44 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 117 GLU Chi-restraints excluded: chain eW residue 118 MET Chi-restraints excluded: chain eW residue 141 CYS Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 27 LEU Chi-restraints excluded: chain eX residue 36 LEU Chi-restraints excluded: chain eX residue 77 THR Chi-restraints excluded: chain eX residue 122 LEU Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eX residue 164 ILE Chi-restraints excluded: chain eY residue 31 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fE residue 85 LEU Chi-restraints excluded: chain fE residue 122 LEU Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 503 optimal weight: 6.9990 chunk 1347 optimal weight: 5.9990 chunk 295 optimal weight: 8.9990 chunk 878 optimal weight: 0.4980 chunk 369 optimal weight: 0.8980 chunk 1497 optimal weight: 10.0000 chunk 1243 optimal weight: 2.9990 chunk 693 optimal weight: 7.9990 chunk 124 optimal weight: 2.9990 chunk 495 optimal weight: 0.8980 chunk 786 optimal weight: 5.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM1049 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 61 GLN aO 138 ASN aP 15 GLN bM 42 GLN bO 72 ASN bP 134 GLN bQ 29 ASN bS 58 GLN bT 10 ASN bT 50 ASN bT 113 ASN bU 29 ASN bV 131 GLN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bW 58 GLN ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dB 134 GLN dC 46 ASN ** dE 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN ** dJ 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dK 120 ASN ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 447 GLN dM 732 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dN 131 GLN ** dO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dP 134 GLN eM 120 ASN eO 58 GLN eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eQ 174 GLN ** eS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eS 72 ASN ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN eU 29 ASN ** eU 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eX 47 ASN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fD 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7813 moved from start: 0.4308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 113126 Z= 0.230 Angle : 0.638 12.603 154326 Z= 0.318 Chirality : 0.040 0.334 17828 Planarity : 0.004 0.056 20222 Dihedral : 8.196 82.480 20718 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 13.54 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.77 % Favored : 98.22 % Rotamer: Outliers : 5.05 % Allowed : 26.29 % Favored : 68.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.59 (0.07), residues: 15276 helix: 2.27 (0.05), residues: 12082 sheet: 0.61 (0.52), residues: 100 loop : -0.48 (0.11), residues: 3094 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRPbY 36 HIS 0.007 0.001 HISdM1049 PHE 0.048 0.002 PHEdA 60 TYR 0.049 0.001 TYRcE 90 ARG 0.012 0.001 ARGaO 134 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4589 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 4135 time to evaluate : 8.874 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 36 ARG cc_start: 0.7722 (ttp80) cc_final: 0.7217 (tpm170) REVERT: aA 42 GLN cc_start: 0.8567 (tp40) cc_final: 0.8260 (tm-30) REVERT: aA 48 ARG cc_start: 0.8190 (ptt90) cc_final: 0.7905 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7511 (tmtt) cc_final: 0.7182 (mmmt) REVERT: aA 78 GLU cc_start: 0.8470 (pm20) cc_final: 0.7779 (tm-30) REVERT: aA 79 GLU cc_start: 0.4609 (tp30) cc_final: 0.4342 (tp30) REVERT: aA 94 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8785 (mp) REVERT: aB 18 TYR cc_start: 0.7333 (m-80) cc_final: 0.7113 (m-80) REVERT: aB 76 TYR cc_start: 0.9099 (t80) cc_final: 0.8802 (t80) REVERT: aB 87 ASP cc_start: 0.8714 (m-30) cc_final: 0.8151 (m-30) REVERT: aB 126 ILE cc_start: 0.8015 (pt) cc_final: 0.7783 (tt) REVERT: aB 168 TYR cc_start: 0.8969 (t80) cc_final: 0.8431 (t80) REVERT: aC 49 ARG cc_start: 0.9296 (ptm160) cc_final: 0.9035 (ptt90) REVERT: aC 73 TYR cc_start: 0.8568 (t80) cc_final: 0.8208 (t80) REVERT: aD 18 TYR cc_start: 0.8647 (m-80) cc_final: 0.7642 (m-10) REVERT: aD 75 MET cc_start: 0.8160 (ttp) cc_final: 0.7428 (tmm) REVERT: aD 99 MET cc_start: 0.8712 (tmm) cc_final: 0.8324 (ppp) REVERT: aD 134 GLN cc_start: 0.8904 (mt0) cc_final: 0.8610 (mt0) REVERT: aD 161 GLU cc_start: 0.8586 (mm-30) cc_final: 0.8272 (mp0) REVERT: aD 166 PHE cc_start: 0.8395 (m-80) cc_final: 0.8029 (m-80) REVERT: aD 168 TYR cc_start: 0.9054 (t80) cc_final: 0.8828 (t80) REVERT: aE 86 ARG cc_start: 0.7595 (mmm160) cc_final: 0.7388 (tpt-90) REVERT: aF 24 MET cc_start: 0.7104 (mtp) cc_final: 0.6487 (mtt) REVERT: aG 17 ARG cc_start: 0.7930 (ptp90) cc_final: 0.7387 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8127 (m-80) cc_final: 0.7497 (m-80) REVERT: aG 23 GLU cc_start: 0.9336 (pm20) cc_final: 0.9123 (pm20) REVERT: aG 57 ASP cc_start: 0.8613 (m-30) cc_final: 0.8300 (m-30) REVERT: aG 61 GLN cc_start: 0.9465 (tt0) cc_final: 0.9090 (tm-30) REVERT: aG 76 TYR cc_start: 0.8332 (t80) cc_final: 0.8041 (t80) REVERT: aG 136 MET cc_start: 0.9294 (mtp) cc_final: 0.9039 (mtt) REVERT: aG 137 LYS cc_start: 0.8388 (ttpp) cc_final: 0.7902 (tttt) REVERT: aH 10 ASN cc_start: 0.8670 (OUTLIER) cc_final: 0.8149 (t0) REVERT: aI 17 ARG cc_start: 0.8627 (ptm160) cc_final: 0.8323 (ptt90) REVERT: aI 26 ARG cc_start: 0.8750 (mtp85) cc_final: 0.8416 (mtm-85) REVERT: aJ 167 ASP cc_start: 0.9263 (m-30) cc_final: 0.9023 (m-30) REVERT: aK 46 GLU cc_start: 0.9316 (mm-30) cc_final: 0.9064 (mt-10) REVERT: aK 48 ARG cc_start: 0.8802 (ptp90) cc_final: 0.8575 (ptp90) REVERT: aK 63 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.8378 (ttm110) REVERT: aK 91 TYR cc_start: 0.9154 (m-80) cc_final: 0.8266 (m-80) REVERT: aK 120 ASN cc_start: 0.8573 (m110) cc_final: 0.8294 (m110) REVERT: aL 10 ASN cc_start: 0.9051 (m-40) cc_final: 0.8642 (m110) REVERT: aL 17 LYS cc_start: 0.7814 (mtmm) cc_final: 0.7533 (ptpp) REVERT: aL 18 TYR cc_start: 0.8254 (m-80) cc_final: 0.7897 (m-80) REVERT: aL 39 ARG cc_start: 0.9266 (ttm170) cc_final: 0.8911 (mmp80) REVERT: aL 103 ASP cc_start: 0.8888 (t0) cc_final: 0.8563 (t0) REVERT: aL 165 TYR cc_start: 0.8588 (m-80) cc_final: 0.7759 (m-80) REVERT: aM 33 ARG cc_start: 0.7997 (ptm160) cc_final: 0.7531 (ptt-90) REVERT: aM 156 ARG cc_start: 0.9377 (mmm-85) cc_final: 0.8400 (ptt90) REVERT: aM 194 ILE cc_start: 0.9008 (OUTLIER) cc_final: 0.8766 (tt) REVERT: aM 355 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.8181 (t80) REVERT: aM 401 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8433 (pm20) REVERT: aM 590 GLU cc_start: 0.9328 (tp30) cc_final: 0.8929 (tp30) REVERT: aM 760 GLU cc_start: 0.9164 (tt0) cc_final: 0.8928 (tt0) REVERT: aM 800 GLN cc_start: 0.8871 (tm-30) cc_final: 0.8514 (tm-30) REVERT: aM 836 GLN cc_start: 0.9285 (tt0) cc_final: 0.9042 (tm-30) REVERT: aM 868 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8296 (ttt180) REVERT: aM 927 ARG cc_start: 0.8257 (mtm-85) cc_final: 0.7809 (tpt170) REVERT: aN 10 ASN cc_start: 0.8650 (m-40) cc_final: 0.8284 (m110) REVERT: aN 54 GLU cc_start: 0.9035 (tp30) cc_final: 0.8534 (tm-30) REVERT: aN 75 MET cc_start: 0.9456 (mmm) cc_final: 0.9047 (mmm) REVERT: aN 79 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.8053 (ttp-110) REVERT: aO 36 ARG cc_start: 0.9344 (ttm170) cc_final: 0.9140 (ttp80) REVERT: aO 79 GLU cc_start: 0.8489 (mp0) cc_final: 0.8139 (pp20) REVERT: aP 24 MET cc_start: 0.8711 (mtm) cc_final: 0.8502 (mtp) REVERT: aP 30 TYR cc_start: 0.9267 (t80) cc_final: 0.9009 (t80) REVERT: aQ 29 ASN cc_start: 0.8471 (m-40) cc_final: 0.8190 (t0) REVERT: aQ 50 ARG cc_start: 0.8140 (ttp80) cc_final: 0.7619 (tpt90) REVERT: aQ 68 SER cc_start: 0.8801 (t) cc_final: 0.8311 (p) REVERT: aR 26 ARG cc_start: 0.8803 (mtt180) cc_final: 0.8368 (mmt-90) REVERT: aR 106 ASN cc_start: 0.8762 (t160) cc_final: 0.8285 (m-40) REVERT: aR 116 THR cc_start: 0.8909 (m) cc_final: 0.8465 (p) REVERT: aR 134 MET cc_start: 0.9037 (ttp) cc_final: 0.8831 (ttp) REVERT: bM 17 ARG cc_start: 0.8819 (mtt180) cc_final: 0.8474 (ptt-90) REVERT: bM 65 ASP cc_start: 0.9060 (p0) cc_final: 0.8359 (p0) REVERT: bM 80 MET cc_start: 0.9009 (mpp) cc_final: 0.8643 (mmp) REVERT: bM 138 ASN cc_start: 0.9429 (m-40) cc_final: 0.9191 (t0) REVERT: bN 24 MET cc_start: 0.8838 (OUTLIER) cc_final: 0.8327 (mpp) REVERT: bN 30 TYR cc_start: 0.8398 (t80) cc_final: 0.7725 (t80) REVERT: bN 45 SER cc_start: 0.9125 (t) cc_final: 0.8747 (m) REVERT: bN 58 LYS cc_start: 0.8153 (tttm) cc_final: 0.7617 (mptt) REVERT: bN 65 ILE cc_start: 0.8642 (mt) cc_final: 0.8424 (tt) REVERT: bN 90 TYR cc_start: 0.8832 (m-10) cc_final: 0.8408 (m-10) REVERT: bN 99 MET cc_start: 0.9281 (ttp) cc_final: 0.9011 (ttp) REVERT: bN 117 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7935 (mp0) REVERT: bN 134 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8380 (mt0) REVERT: bP 64 ASP cc_start: 0.9031 (OUTLIER) cc_final: 0.8803 (p0) REVERT: bP 67 ARG cc_start: 0.8842 (mtm180) cc_final: 0.8359 (mtt-85) REVERT: bQ 7 LYS cc_start: 0.8511 (mttm) cc_final: 0.8296 (tmtt) REVERT: bQ 60 PHE cc_start: 0.8891 (m-80) cc_final: 0.8626 (m-80) REVERT: bQ 79 GLU cc_start: 0.9028 (pt0) cc_final: 0.8528 (tt0) REVERT: bQ 147 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8467 (tm-30) REVERT: bQ 161 GLU cc_start: 0.8121 (mp0) cc_final: 0.7669 (mp0) REVERT: bR 8 VAL cc_start: 0.9403 (t) cc_final: 0.9096 (p) REVERT: bR 24 MET cc_start: 0.9488 (mmt) cc_final: 0.8940 (mtt) REVERT: bR 25 GLU cc_start: 0.9565 (OUTLIER) cc_final: 0.9143 (pt0) REVERT: bR 81 TYR cc_start: 0.8975 (t80) cc_final: 0.8735 (t80) REVERT: bR 167 ASP cc_start: 0.9269 (m-30) cc_final: 0.8928 (m-30) REVERT: bS 48 ARG cc_start: 0.9265 (ptm-80) cc_final: 0.9035 (ttp80) REVERT: bS 54 GLN cc_start: 0.8731 (pt0) cc_final: 0.8461 (mp10) REVERT: bS 86 ARG cc_start: 0.9205 (ttm170) cc_final: 0.8577 (mmt180) REVERT: bS 90 TYR cc_start: 0.8593 (m-80) cc_final: 0.8185 (m-80) REVERT: bS 112 LEU cc_start: 0.9071 (mt) cc_final: 0.8792 (mt) REVERT: bS 121 SER cc_start: 0.9083 (t) cc_final: 0.8633 (p) REVERT: bT 80 ARG cc_start: 0.8216 (mtm-85) cc_final: 0.7968 (mtm180) REVERT: bT 134 GLN cc_start: 0.9440 (mm-40) cc_final: 0.9199 (tm-30) REVERT: bT 162 MET cc_start: 0.9231 (mmm) cc_final: 0.8765 (mmm) REVERT: bU 17 ARG cc_start: 0.7225 (ptm160) cc_final: 0.6623 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8612 (t80) cc_final: 0.8189 (t80) REVERT: bU 86 ARG cc_start: 0.8081 (ttp80) cc_final: 0.7577 (ptt90) REVERT: bU 97 TYR cc_start: 0.7797 (m-10) cc_final: 0.7267 (m-10) REVERT: bU 173 MET cc_start: 0.8390 (mmt) cc_final: 0.8180 (mmm) REVERT: bV 50 ASN cc_start: 0.8685 (t0) cc_final: 0.8395 (t0) REVERT: bV 126 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8949 (mt) REVERT: bV 137 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.9031 (ptpp) REVERT: bV 165 TYR cc_start: 0.7938 (m-80) cc_final: 0.7379 (m-80) REVERT: bW 18 TYR cc_start: 0.8539 (m-80) cc_final: 0.8150 (m-80) REVERT: bW 25 ASP cc_start: 0.9368 (m-30) cc_final: 0.9051 (m-30) REVERT: bW 76 TYR cc_start: 0.9008 (t80) cc_final: 0.8266 (t80) REVERT: bW 81 THR cc_start: 0.9159 (p) cc_final: 0.8824 (t) REVERT: bW 86 ARG cc_start: 0.8314 (tmm-80) cc_final: 0.7995 (tmm-80) REVERT: bW 91 TYR cc_start: 0.8831 (m-80) cc_final: 0.8544 (m-80) REVERT: bW 93 ARG cc_start: 0.8514 (ttp-110) cc_final: 0.8111 (ttm110) REVERT: bW 97 TYR cc_start: 0.9035 (m-80) cc_final: 0.8799 (m-80) REVERT: bX 87 ASP cc_start: 0.9071 (m-30) cc_final: 0.8750 (m-30) REVERT: bX 93 ARG cc_start: 0.8048 (ttp80) cc_final: 0.7669 (ttp80) REVERT: bX 112 LEU cc_start: 0.9240 (mt) cc_final: 0.9008 (mt) REVERT: bX 167 ASP cc_start: 0.9533 (m-30) cc_final: 0.9210 (p0) REVERT: bY 7 THR cc_start: 0.8129 (m) cc_final: 0.7842 (p) REVERT: bY 33 TYR cc_start: 0.7737 (t80) cc_final: 0.7232 (t80) REVERT: bY 35 ASN cc_start: 0.9294 (m-40) cc_final: 0.8918 (m-40) REVERT: bY 52 LYS cc_start: 0.8217 (ttmt) cc_final: 0.7804 (ttpt) REVERT: cC 36 ARG cc_start: 0.9030 (ttp-110) cc_final: 0.8469 (tpt90) REVERT: cC 37 ARG cc_start: 0.8592 (ttm110) cc_final: 0.8202 (ttm110) REVERT: cC 42 GLN cc_start: 0.9558 (tp40) cc_final: 0.9205 (tp40) REVERT: cD 67 ARG cc_start: 0.8218 (mtm-85) cc_final: 0.7780 (mtm-85) REVERT: cD 79 ARG cc_start: 0.8844 (ttp80) cc_final: 0.8640 (ptm-80) REVERT: cE 48 ARG cc_start: 0.8325 (ttt-90) cc_final: 0.8070 (ttp80) REVERT: cF 18 TYR cc_start: 0.8546 (m-80) cc_final: 0.8195 (m-80) REVERT: cF 24 MET cc_start: 0.9276 (ttt) cc_final: 0.8999 (tpt) REVERT: cF 39 ARG cc_start: 0.9467 (mmm160) cc_final: 0.9192 (mmp80) REVERT: cF 86 ARG cc_start: 0.8907 (ttp-170) cc_final: 0.8677 (ptt-90) REVERT: dA 15 GLU cc_start: 0.3183 (pt0) cc_final: 0.2947 (pt0) REVERT: dA 39 ARG cc_start: 0.8729 (ttm170) cc_final: 0.8362 (mmt180) REVERT: dA 42 GLN cc_start: 0.8372 (tp-100) cc_final: 0.8115 (tm-30) REVERT: dA 48 ARG cc_start: 0.8062 (ptt90) cc_final: 0.7713 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7684 (tmtt) cc_final: 0.7317 (mmmt) REVERT: dA 61 GLN cc_start: 0.8170 (OUTLIER) cc_final: 0.7452 (tm-30) REVERT: dA 78 GLU cc_start: 0.8198 (tt0) cc_final: 0.7964 (pm20) REVERT: dB 18 TYR cc_start: 0.7510 (m-80) cc_final: 0.6959 (m-80) REVERT: dB 62 TYR cc_start: 0.9013 (m-10) cc_final: 0.8687 (m-10) REVERT: dB 64 ASP cc_start: 0.9589 (t0) cc_final: 0.9323 (t0) REVERT: dB 67 ARG cc_start: 0.9051 (OUTLIER) cc_final: 0.8835 (mpp80) REVERT: dB 86 ARG cc_start: 0.7943 (ttp-170) cc_final: 0.7732 (ttp-170) REVERT: dB 87 ASP cc_start: 0.8612 (m-30) cc_final: 0.8381 (m-30) REVERT: dB 168 TYR cc_start: 0.9065 (t80) cc_final: 0.8733 (t80) REVERT: dB 173 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8859 (pp) REVERT: dC 49 ARG cc_start: 0.9262 (ptm160) cc_final: 0.9008 (ptt90) REVERT: dD 3 ASP cc_start: 0.4343 (OUTLIER) cc_final: 0.4014 (p0) REVERT: dD 30 TYR cc_start: 0.7563 (t80) cc_final: 0.7042 (t80) REVERT: dD 37 ARG cc_start: 0.7627 (mtt90) cc_final: 0.7413 (mtm110) REVERT: dD 99 MET cc_start: 0.8595 (ppp) cc_final: 0.8365 (ppp) REVERT: dD 134 GLN cc_start: 0.8558 (mt0) cc_final: 0.8130 (mp10) REVERT: dE 86 ARG cc_start: 0.7926 (mmm160) cc_final: 0.7215 (tmm-80) REVERT: dF 20 ASP cc_start: 0.8227 (t70) cc_final: 0.7374 (p0) REVERT: dF 67 ARG cc_start: 0.8556 (mtm180) cc_final: 0.8328 (mtm-85) REVERT: dF 116 LYS cc_start: 0.9839 (pptt) cc_final: 0.9502 (tptm) REVERT: dF 147 ASP cc_start: 0.9300 (OUTLIER) cc_final: 0.8903 (p0) REVERT: dG 17 ARG cc_start: 0.7800 (ptp90) cc_final: 0.7389 (ttp80) REVERT: dG 23 GLU cc_start: 0.9255 (pm20) cc_final: 0.9016 (pm20) REVERT: dG 57 ASP cc_start: 0.8652 (m-30) cc_final: 0.8297 (m-30) REVERT: dG 61 GLN cc_start: 0.9552 (tt0) cc_final: 0.9274 (tm-30) REVERT: dG 115 VAL cc_start: 0.9008 (m) cc_final: 0.8673 (p) REVERT: dG 161 GLU cc_start: 0.8836 (mp0) cc_final: 0.8505 (mp0) REVERT: dH 10 ASN cc_start: 0.8685 (OUTLIER) cc_final: 0.8173 (t0) REVERT: dI 17 ARG cc_start: 0.8607 (ptm160) cc_final: 0.8324 (ptt90) REVERT: dI 26 ARG cc_start: 0.8690 (mtp85) cc_final: 0.8340 (mtm-85) REVERT: dJ 167 ASP cc_start: 0.9239 (m-30) cc_final: 0.8978 (m-30) REVERT: dK 47 ASN cc_start: 0.9210 (m-40) cc_final: 0.8972 (t0) REVERT: dK 48 ARG cc_start: 0.8644 (ptt-90) cc_final: 0.8222 (ptp90) REVERT: dK 63 ARG cc_start: 0.9053 (mmm160) cc_final: 0.8820 (ttm110) REVERT: dK 72 ASN cc_start: 0.8721 (t0) cc_final: 0.8467 (t0) REVERT: dK 87 ASP cc_start: 0.9121 (m-30) cc_final: 0.8637 (m-30) REVERT: dK 89 ASP cc_start: 0.8863 (t0) cc_final: 0.8662 (t0) REVERT: dK 91 TYR cc_start: 0.9273 (m-80) cc_final: 0.8436 (m-80) REVERT: dK 120 ASN cc_start: 0.8685 (m-40) cc_final: 0.8439 (m110) REVERT: dL 10 ASN cc_start: 0.9131 (m-40) cc_final: 0.8725 (m110) REVERT: dL 18 TYR cc_start: 0.8061 (m-80) cc_final: 0.7269 (m-80) REVERT: dL 20 ASP cc_start: 0.8650 (t0) cc_final: 0.8032 (p0) REVERT: dL 103 ASP cc_start: 0.8984 (t0) cc_final: 0.8762 (t0) REVERT: dL 136 MET cc_start: 0.9298 (ttm) cc_final: 0.9071 (ttp) REVERT: dL 165 TYR cc_start: 0.8571 (m-80) cc_final: 0.8266 (m-10) REVERT: dM 33 ARG cc_start: 0.7932 (ptm160) cc_final: 0.7469 (ptt-90) REVERT: dM 156 ARG cc_start: 0.9395 (mmm-85) cc_final: 0.8396 (ptt90) REVERT: dM 173 TYR cc_start: 0.9171 (m-10) cc_final: 0.8936 (m-10) REVERT: dM 194 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8753 (tt) REVERT: dM 275 PHE cc_start: 0.8975 (m-80) cc_final: 0.8735 (m-80) REVERT: dM 316 LYS cc_start: 0.9112 (OUTLIER) cc_final: 0.8673 (mptt) REVERT: dM 355 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.8097 (t80) REVERT: dM 401 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8223 (pm20) REVERT: dM 698 GLU cc_start: 0.7461 (mm-30) cc_final: 0.6665 (pt0) REVERT: dM 723 ASN cc_start: 0.8106 (t0) cc_final: 0.7703 (t0) REVERT: dM 732 GLN cc_start: 0.8549 (OUTLIER) cc_final: 0.7483 (mm-40) REVERT: dM 836 GLN cc_start: 0.9077 (mt0) cc_final: 0.8838 (tm-30) REVERT: dM 927 ARG cc_start: 0.8259 (mtm-85) cc_final: 0.7827 (tpt170) REVERT: dN 6 THR cc_start: 0.7973 (m) cc_final: 0.7387 (p) REVERT: dN 10 ASN cc_start: 0.8680 (m-40) cc_final: 0.8255 (m110) REVERT: dN 54 GLU cc_start: 0.8995 (tp30) cc_final: 0.8496 (tp30) REVERT: dN 75 MET cc_start: 0.9362 (mmm) cc_final: 0.8916 (mmm) REVERT: dN 80 ARG cc_start: 0.8996 (mtt90) cc_final: 0.8716 (mtt180) REVERT: dN 162 MET cc_start: 0.9118 (mmm) cc_final: 0.8652 (mmm) REVERT: dO 36 ARG cc_start: 0.9306 (ttm170) cc_final: 0.9104 (ttp80) REVERT: dO 38 LEU cc_start: 0.8993 (mt) cc_final: 0.8661 (mt) REVERT: dO 79 GLU cc_start: 0.8066 (mp0) cc_final: 0.7637 (pp20) REVERT: dQ 29 ASN cc_start: 0.8586 (m-40) cc_final: 0.8228 (t0) REVERT: dQ 50 ARG cc_start: 0.8193 (ttp80) cc_final: 0.7710 (tpt90) REVERT: dQ 68 SER cc_start: 0.8808 (t) cc_final: 0.8313 (p) REVERT: dR 26 ARG cc_start: 0.8853 (mtt180) cc_final: 0.8427 (mmt-90) REVERT: dR 116 THR cc_start: 0.8873 (m) cc_final: 0.8472 (p) REVERT: eM 58 GLN cc_start: 0.9242 (mt0) cc_final: 0.8848 (tt0) REVERT: eM 62 LYS cc_start: 0.9428 (tptm) cc_final: 0.9004 (mmtm) REVERT: eM 65 ASP cc_start: 0.9211 (p0) cc_final: 0.8515 (p0) REVERT: eN 24 MET cc_start: 0.8972 (mmt) cc_final: 0.8687 (mpp) REVERT: eN 30 TYR cc_start: 0.8456 (t80) cc_final: 0.7820 (t80) REVERT: eN 45 SER cc_start: 0.9141 (OUTLIER) cc_final: 0.8832 (m) REVERT: eN 58 LYS cc_start: 0.8221 (tttm) cc_final: 0.7701 (mptt) REVERT: eN 90 TYR cc_start: 0.8821 (m-10) cc_final: 0.8425 (m-10) REVERT: eN 99 MET cc_start: 0.9368 (ttp) cc_final: 0.9088 (ttm) REVERT: eN 117 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7862 (mp0) REVERT: eN 134 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8395 (mt0) REVERT: eP 19 LEU cc_start: 0.8320 (mt) cc_final: 0.7863 (mp) REVERT: eP 67 ARG cc_start: 0.8785 (mtm180) cc_final: 0.8218 (mtt-85) REVERT: eQ 30 PHE cc_start: 0.9199 (t80) cc_final: 0.8835 (t80) REVERT: eQ 54 GLN cc_start: 0.9256 (pp30) cc_final: 0.9019 (tp-100) REVERT: eQ 79 GLU cc_start: 0.9047 (pt0) cc_final: 0.8578 (tt0) REVERT: eQ 116 ARG cc_start: 0.8179 (mtp180) cc_final: 0.7826 (mtp180) REVERT: eQ 117 GLU cc_start: 0.8990 (OUTLIER) cc_final: 0.8762 (mp0) REVERT: eQ 137 LYS cc_start: 0.9081 (tmtt) cc_final: 0.8757 (tmtt) REVERT: eQ 166 PHE cc_start: 0.9119 (m-80) cc_final: 0.8779 (m-80) REVERT: eR 8 VAL cc_start: 0.9431 (t) cc_final: 0.9132 (p) REVERT: eR 24 MET cc_start: 0.9233 (mmm) cc_final: 0.8759 (mpp) REVERT: eR 28 LYS cc_start: 0.9370 (pptt) cc_final: 0.9122 (ptpt) REVERT: eR 81 TYR cc_start: 0.8974 (t80) cc_final: 0.8709 (t80) REVERT: eR 165 TYR cc_start: 0.8887 (m-80) cc_final: 0.8643 (m-10) REVERT: eS 36 ARG cc_start: 0.8555 (mtm110) cc_final: 0.8319 (ttp80) REVERT: eS 86 ARG cc_start: 0.9106 (ttm170) cc_final: 0.8550 (mpt180) REVERT: eT 37 ARG cc_start: 0.7878 (mtp85) cc_final: 0.7658 (mtp85) REVERT: eT 80 ARG cc_start: 0.8511 (mtt180) cc_final: 0.7952 (mtm180) REVERT: eT 134 GLN cc_start: 0.9489 (mm-40) cc_final: 0.9216 (tm-30) REVERT: eT 162 MET cc_start: 0.9216 (mmm) cc_final: 0.8677 (mmm) REVERT: eT 165 TYR cc_start: 0.8467 (m-10) cc_final: 0.8098 (m-10) REVERT: eU 17 ARG cc_start: 0.7173 (ptm160) cc_final: 0.6694 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8708 (t80) cc_final: 0.8149 (t80) REVERT: eU 86 ARG cc_start: 0.8139 (ttp80) cc_final: 0.7561 (ptt90) REVERT: eU 173 MET cc_start: 0.8511 (mmm) cc_final: 0.8084 (mmm) REVERT: eV 50 ASN cc_start: 0.8882 (t0) cc_final: 0.8617 (t0) REVERT: eV 99 MET cc_start: 0.9246 (tmm) cc_final: 0.8741 (tmm) REVERT: eV 120 ASN cc_start: 0.9577 (m-40) cc_final: 0.9364 (m110) REVERT: eV 165 TYR cc_start: 0.8533 (m-80) cc_final: 0.8095 (m-80) REVERT: eW 25 ASP cc_start: 0.9312 (m-30) cc_final: 0.9031 (m-30) REVERT: eW 36 ARG cc_start: 0.8691 (mtm180) cc_final: 0.8430 (ptt-90) REVERT: eW 76 TYR cc_start: 0.8853 (t80) cc_final: 0.8273 (t80) REVERT: eW 88 LEU cc_start: 0.9178 (mt) cc_final: 0.8975 (mt) REVERT: eW 91 TYR cc_start: 0.9185 (m-80) cc_final: 0.8894 (m-10) REVERT: eW 124 THR cc_start: 0.6644 (m) cc_final: 0.6423 (m) REVERT: eX 12 SER cc_start: 0.8768 (m) cc_final: 0.8392 (t) REVERT: eX 17 LYS cc_start: 0.9141 (mmmt) cc_final: 0.8937 (mmmt) REVERT: eX 78 THR cc_start: 0.8510 (p) cc_final: 0.8298 (p) REVERT: eX 93 ARG cc_start: 0.8525 (ttp80) cc_final: 0.8268 (ttp80) REVERT: eX 99 MET cc_start: 0.9150 (tmm) cc_final: 0.8881 (tmm) REVERT: eX 162 MET cc_start: 0.7400 (tmm) cc_final: 0.7158 (tmm) REVERT: eX 167 ASP cc_start: 0.9680 (m-30) cc_final: 0.9304 (p0) REVERT: eX 170 CYS cc_start: 0.9114 (m) cc_final: 0.8779 (m) REVERT: eY 33 TYR cc_start: 0.7813 (t80) cc_final: 0.7456 (t80) REVERT: eY 35 ASN cc_start: 0.9309 (m-40) cc_final: 0.9062 (m-40) REVERT: eY 52 LYS cc_start: 0.8653 (ttpt) cc_final: 0.8418 (ttpp) REVERT: fC 38 LEU cc_start: 0.9203 (tt) cc_final: 0.8991 (pp) REVERT: fD 94 TYR cc_start: 0.9039 (m-80) cc_final: 0.8832 (m-80) REVERT: fE 165 TYR cc_start: 0.9224 (m-10) cc_final: 0.8948 (m-80) REVERT: fF 86 ARG cc_start: 0.8921 (ttp-170) cc_final: 0.8654 (ptt-90) outliers start: 454 outliers final: 331 residues processed: 4294 average time/residue: 0.9669 time to fit residues: 7108.7656 Evaluate side-chains 4353 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 3996 time to evaluate : 8.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 40 ILE Chi-restraints excluded: chain aA residue 59 LEU Chi-restraints excluded: chain aA residue 94 LEU Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aB residue 78 THR Chi-restraints excluded: chain aB residue 164 ILE Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 88 LEU Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 89 ASP Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aG residue 107 ILE Chi-restraints excluded: chain aG residue 118 MET Chi-restraints excluded: chain aG residue 141 CYS Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 75 MET Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aH residue 108 ASP Chi-restraints excluded: chain aH residue 109 GLU Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aI residue 136 MET Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 45 SER Chi-restraints excluded: chain aJ residue 64 ASP Chi-restraints excluded: chain aJ residue 106 ILE Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aJ residue 129 THR Chi-restraints excluded: chain aK residue 4 VAL Chi-restraints excluded: chain aK residue 7 LYS Chi-restraints excluded: chain aK residue 63 ARG Chi-restraints excluded: chain aK residue 66 VAL Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 42 SER Chi-restraints excluded: chain aL residue 63 SER Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 99 MET Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 622 LEU Chi-restraints excluded: chain aM residue 649 VAL Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 687 THR Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 738 LEU Chi-restraints excluded: chain aM residue 763 VAL Chi-restraints excluded: chain aM residue 868 ARG Chi-restraints excluded: chain aM residue 919 ILE Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 958 THR Chi-restraints excluded: chain aM residue 970 VAL Chi-restraints excluded: chain aM residue 1047 PHE Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 79 ARG Chi-restraints excluded: chain aN residue 103 ASP Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aN residue 166 PHE Chi-restraints excluded: chain aO residue 6 THR Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 105 SER Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aP residue 144 VAL Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aR residue 83 LEU Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain aR residue 167 VAL Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 42 SER Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 109 GLU Chi-restraints excluded: chain bN residue 118 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 136 MET Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bP residue 43 VAL Chi-restraints excluded: chain bP residue 45 SER Chi-restraints excluded: chain bP residue 64 ASP Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 3 SER Chi-restraints excluded: chain bQ residue 4 VAL Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 95 VAL Chi-restraints excluded: chain bQ residue 99 ILE Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 59 SER Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 116 LYS Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 31 VAL Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 115 VAL Chi-restraints excluded: chain bT residue 6 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 8 SER Chi-restraints excluded: chain bU residue 100 VAL Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bU residue 143 LEU Chi-restraints excluded: chain bU residue 161 GLU Chi-restraints excluded: chain bV residue 13 ASP Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 100 LEU Chi-restraints excluded: chain bV residue 112 LEU Chi-restraints excluded: chain bV residue 126 ILE Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 117 GLU Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bX residue 122 LEU Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 31 VAL Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain cD residue 122 LEU Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 40 ILE Chi-restraints excluded: chain dA residue 61 GLN Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 95 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dA residue 122 LEU Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 67 ARG Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 46 ASN Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 43 VAL Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 88 LEU Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dF residue 147 ASP Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dG residue 9 ILE Chi-restraints excluded: chain dG residue 20 SER Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 52 VAL Chi-restraints excluded: chain dG residue 89 ASP Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dG residue 107 ILE Chi-restraints excluded: chain dG residue 141 CYS Chi-restraints excluded: chain dH residue 1 MET Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 42 SER Chi-restraints excluded: chain dH residue 45 SER Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dH residue 90 TYR Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 35 GLU Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 45 SER Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dK residue 10 VAL Chi-restraints excluded: chain dK residue 15 GLU Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 15 GLN Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dL residue 88 LEU Chi-restraints excluded: chain dL residue 99 MET Chi-restraints excluded: chain dM residue 2 VAL Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 351 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 732 GLN Chi-restraints excluded: chain dM residue 738 LEU Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 958 THR Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 21 THR Chi-restraints excluded: chain dN residue 65 ILE Chi-restraints excluded: chain dN residue 77 THR Chi-restraints excluded: chain dN residue 79 ARG Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dN residue 167 ASP Chi-restraints excluded: chain dO residue 44 LEU Chi-restraints excluded: chain dO residue 66 VAL Chi-restraints excluded: chain dO residue 68 SER Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 7 LYS Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 33 SER Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 167 VAL Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 51 ILE Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 121 SER Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 21 THR Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 45 SER Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 118 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 143 LEU Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eO residue 142 SER Chi-restraints excluded: chain eP residue 43 VAL Chi-restraints excluded: chain eP residue 44 ILE Chi-restraints excluded: chain eP residue 45 SER Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eP residue 103 ASP Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 117 GLU Chi-restraints excluded: chain eQ residue 126 ILE Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 54 GLN Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eU residue 13 ASP Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 92 LEU Chi-restraints excluded: chain eU residue 100 VAL Chi-restraints excluded: chain eU residue 115 VAL Chi-restraints excluded: chain eU residue 122 LEU Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eW residue 19 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 118 MET Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 27 LEU Chi-restraints excluded: chain eX residue 60 LEU Chi-restraints excluded: chain eX residue 77 THR Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 31 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1444 optimal weight: 8.9990 chunk 168 optimal weight: 5.9990 chunk 853 optimal weight: 20.0000 chunk 1093 optimal weight: 8.9990 chunk 847 optimal weight: 0.8980 chunk 1260 optimal weight: 1.9990 chunk 836 optimal weight: 9.9990 chunk 1492 optimal weight: 8.9990 chunk 933 optimal weight: 7.9990 chunk 909 optimal weight: 0.7980 chunk 688 optimal weight: 9.9990 overall best weight: 3.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 113 ASN aH 131 GLN ** aK 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM1049 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 138 ASN bP 134 GLN bQ 29 ASN bQ 174 GLN bS 54 GLN bS 58 GLN ** bS 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bT 10 ASN bT 47 ASN bU 29 ASN bV 131 GLN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bX 47 ASN ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN ** dG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dG 58 GLN ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN ** dJ 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 370 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dN 131 GLN ** eM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eM 120 ASN eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN eU 29 ASN ** eV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eX 15 GLN eX 47 ASN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fD 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.4458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 113126 Z= 0.363 Angle : 0.697 13.710 154326 Z= 0.351 Chirality : 0.042 0.322 17828 Planarity : 0.004 0.064 20222 Dihedral : 8.336 86.145 20718 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 14.39 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.11 % Favored : 97.87 % Rotamer: Outliers : 5.42 % Allowed : 26.60 % Favored : 67.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.43 (0.07), residues: 15276 helix: 2.13 (0.05), residues: 12115 sheet: 0.65 (0.55), residues: 88 loop : -0.49 (0.11), residues: 3073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRPbY 36 HIS 0.009 0.001 HISdM1049 PHE 0.039 0.002 PHEaN 31 TYR 0.054 0.002 TYRfE 90 ARG 0.013 0.001 ARGdM 62 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4527 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 4040 time to evaluate : 8.663 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 42 GLN cc_start: 0.8586 (tp40) cc_final: 0.8271 (tm-30) REVERT: aA 48 ARG cc_start: 0.8188 (ptt90) cc_final: 0.7858 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7557 (tmtt) cc_final: 0.7172 (mmmt) REVERT: aA 78 GLU cc_start: 0.8486 (pm20) cc_final: 0.7765 (tm-30) REVERT: aA 79 GLU cc_start: 0.4397 (tp30) cc_final: 0.4112 (tp30) REVERT: aA 118 MET cc_start: 0.9014 (ttp) cc_final: 0.8568 (ttt) REVERT: aB 18 TYR cc_start: 0.7494 (m-80) cc_final: 0.7137 (m-80) REVERT: aB 76 TYR cc_start: 0.9118 (t80) cc_final: 0.8822 (t80) REVERT: aB 87 ASP cc_start: 0.8718 (m-30) cc_final: 0.8163 (m-30) REVERT: aB 126 ILE cc_start: 0.8124 (pt) cc_final: 0.7827 (tt) REVERT: aB 130 VAL cc_start: 0.9217 (t) cc_final: 0.8963 (t) REVERT: aB 166 PHE cc_start: 0.8440 (m-80) cc_final: 0.8006 (m-80) REVERT: aB 168 TYR cc_start: 0.8631 (t80) cc_final: 0.8043 (t80) REVERT: aC 49 ARG cc_start: 0.9276 (ptm160) cc_final: 0.9017 (ptt90) REVERT: aC 73 TYR cc_start: 0.8555 (t80) cc_final: 0.8091 (t80) REVERT: aD 18 TYR cc_start: 0.8687 (m-80) cc_final: 0.7710 (m-80) REVERT: aD 75 MET cc_start: 0.8167 (ttp) cc_final: 0.7501 (tmm) REVERT: aD 134 GLN cc_start: 0.8922 (mt0) cc_final: 0.8554 (mt0) REVERT: aD 161 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8250 (mp0) REVERT: aD 166 PHE cc_start: 0.8393 (m-80) cc_final: 0.8045 (m-80) REVERT: aD 168 TYR cc_start: 0.9091 (t80) cc_final: 0.8855 (t80) REVERT: aE 136 MET cc_start: 0.6053 (mmt) cc_final: 0.5800 (tpp) REVERT: aF 24 MET cc_start: 0.7147 (mtp) cc_final: 0.6465 (mtt) REVERT: aG 17 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7392 (ttp-110) REVERT: aG 23 GLU cc_start: 0.9338 (pm20) cc_final: 0.9103 (pm20) REVERT: aG 57 ASP cc_start: 0.8690 (m-30) cc_final: 0.8387 (m-30) REVERT: aG 61 GLN cc_start: 0.9496 (tt0) cc_final: 0.9260 (tm-30) REVERT: aG 76 TYR cc_start: 0.8172 (t80) cc_final: 0.7900 (t80) REVERT: aG 136 MET cc_start: 0.9336 (mtp) cc_final: 0.9099 (mtt) REVERT: aG 137 LYS cc_start: 0.8465 (ttpp) cc_final: 0.8052 (tttt) REVERT: aH 10 ASN cc_start: 0.8679 (OUTLIER) cc_final: 0.8246 (t0) REVERT: aI 17 ARG cc_start: 0.8674 (ptm160) cc_final: 0.8376 (ptt90) REVERT: aI 26 ARG cc_start: 0.8771 (mtp85) cc_final: 0.8432 (mtm-85) REVERT: aJ 167 ASP cc_start: 0.9259 (m-30) cc_final: 0.9011 (m-30) REVERT: aK 46 GLU cc_start: 0.9327 (mm-30) cc_final: 0.9073 (mt-10) REVERT: aK 48 ARG cc_start: 0.8810 (ptp90) cc_final: 0.8585 (ptp90) REVERT: aK 63 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8424 (ttm110) REVERT: aK 91 TYR cc_start: 0.9171 (m-80) cc_final: 0.8411 (m-80) REVERT: aK 120 ASN cc_start: 0.8602 (m110) cc_final: 0.8378 (m110) REVERT: aL 10 ASN cc_start: 0.9081 (m-40) cc_final: 0.8616 (m110) REVERT: aL 17 LYS cc_start: 0.7779 (mtmm) cc_final: 0.7532 (ptpp) REVERT: aL 18 TYR cc_start: 0.8204 (m-80) cc_final: 0.7904 (m-80) REVERT: aL 39 ARG cc_start: 0.9281 (ttm170) cc_final: 0.8936 (mmp80) REVERT: aL 165 TYR cc_start: 0.8651 (m-80) cc_final: 0.8420 (m-10) REVERT: aM 33 ARG cc_start: 0.8054 (ptm160) cc_final: 0.7579 (ptt-90) REVERT: aM 156 ARG cc_start: 0.9401 (mmm-85) cc_final: 0.8427 (ptt90) REVERT: aM 173 TYR cc_start: 0.9291 (m-10) cc_final: 0.9018 (m-10) REVERT: aM 194 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8716 (tt) REVERT: aM 355 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.8165 (t80) REVERT: aM 401 GLU cc_start: 0.8908 (mt-10) cc_final: 0.8481 (pm20) REVERT: aM 590 GLU cc_start: 0.9338 (tp30) cc_final: 0.8968 (tp30) REVERT: aM 656 GLN cc_start: 0.8970 (pt0) cc_final: 0.8608 (tt0) REVERT: aM 715 GLU cc_start: 0.8929 (tm-30) cc_final: 0.8624 (tm-30) REVERT: aM 760 GLU cc_start: 0.9213 (tt0) cc_final: 0.8960 (tt0) REVERT: aM 836 GLN cc_start: 0.9298 (tt0) cc_final: 0.9057 (tm-30) REVERT: aM 927 ARG cc_start: 0.8295 (mtm-85) cc_final: 0.7822 (tpt170) REVERT: aN 10 ASN cc_start: 0.8672 (m-40) cc_final: 0.8290 (m110) REVERT: aN 54 GLU cc_start: 0.9051 (tp30) cc_final: 0.8552 (tm-30) REVERT: aN 75 MET cc_start: 0.9476 (mmm) cc_final: 0.9270 (mmm) REVERT: aN 79 ARG cc_start: 0.8549 (OUTLIER) cc_final: 0.8185 (ttp-110) REVERT: aN 80 ARG cc_start: 0.9099 (mtt90) cc_final: 0.8786 (mtt180) REVERT: aO 79 GLU cc_start: 0.8499 (mp0) cc_final: 0.8154 (pp20) REVERT: aP 24 MET cc_start: 0.8672 (mtm) cc_final: 0.8440 (mtp) REVERT: aP 30 TYR cc_start: 0.9236 (t80) cc_final: 0.9006 (t80) REVERT: aQ 29 ASN cc_start: 0.8515 (m-40) cc_final: 0.8268 (t0) REVERT: aQ 50 ARG cc_start: 0.8173 (ttp80) cc_final: 0.7597 (tpt90) REVERT: aQ 68 SER cc_start: 0.8791 (t) cc_final: 0.8329 (p) REVERT: aQ 167 ASP cc_start: 0.8779 (m-30) cc_final: 0.8558 (m-30) REVERT: aR 26 ARG cc_start: 0.8859 (mtt180) cc_final: 0.8406 (mmt-90) REVERT: aR 116 THR cc_start: 0.8956 (m) cc_final: 0.8520 (p) REVERT: bM 17 ARG cc_start: 0.8836 (mtt180) cc_final: 0.8501 (ptt-90) REVERT: bM 65 ASP cc_start: 0.9058 (p0) cc_final: 0.8350 (p0) REVERT: bM 97 TYR cc_start: 0.9226 (m-10) cc_final: 0.9017 (m-10) REVERT: bM 138 ASN cc_start: 0.9422 (m-40) cc_final: 0.9188 (t0) REVERT: bN 24 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8338 (mpp) REVERT: bN 30 TYR cc_start: 0.8581 (t80) cc_final: 0.7872 (t80) REVERT: bN 45 SER cc_start: 0.9133 (t) cc_final: 0.8907 (m) REVERT: bN 58 LYS cc_start: 0.8171 (tttm) cc_final: 0.7585 (mmtt) REVERT: bN 65 ILE cc_start: 0.8694 (mt) cc_final: 0.8433 (tt) REVERT: bN 99 MET cc_start: 0.9296 (ttp) cc_final: 0.8922 (ttm) REVERT: bN 117 GLU cc_start: 0.8352 (mt-10) cc_final: 0.7934 (mp0) REVERT: bN 134 GLN cc_start: 0.8831 (OUTLIER) cc_final: 0.8336 (mt0) REVERT: bN 162 MET cc_start: 0.8317 (mmm) cc_final: 0.8040 (mmm) REVERT: bP 25 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8231 (mm-30) REVERT: bP 64 ASP cc_start: 0.9035 (OUTLIER) cc_final: 0.8806 (p0) REVERT: bP 67 ARG cc_start: 0.8868 (mtm180) cc_final: 0.8370 (mtt-85) REVERT: bP 161 GLU cc_start: 0.8359 (mm-30) cc_final: 0.7785 (mt-10) REVERT: bQ 7 LYS cc_start: 0.8566 (mttm) cc_final: 0.8308 (tmtt) REVERT: bQ 30 PHE cc_start: 0.9171 (t80) cc_final: 0.8894 (t80) REVERT: bQ 36 ARG cc_start: 0.8434 (ptm-80) cc_final: 0.8200 (ptm160) REVERT: bQ 54 GLN cc_start: 0.9516 (tp40) cc_final: 0.9293 (tp-100) REVERT: bQ 60 PHE cc_start: 0.8938 (m-80) cc_final: 0.8685 (m-80) REVERT: bQ 79 GLU cc_start: 0.9099 (pt0) cc_final: 0.8598 (tt0) REVERT: bQ 147 GLU cc_start: 0.8721 (tm-30) cc_final: 0.8257 (tm-30) REVERT: bQ 161 GLU cc_start: 0.8048 (mp0) cc_final: 0.7202 (mp0) REVERT: bR 8 VAL cc_start: 0.9423 (t) cc_final: 0.9111 (p) REVERT: bR 24 MET cc_start: 0.9475 (mmt) cc_final: 0.8873 (mtt) REVERT: bR 25 GLU cc_start: 0.9590 (OUTLIER) cc_final: 0.9273 (pt0) REVERT: bR 28 LYS cc_start: 0.9427 (pptt) cc_final: 0.9177 (ptpt) REVERT: bR 30 TYR cc_start: 0.8537 (t80) cc_final: 0.8159 (t80) REVERT: bR 81 TYR cc_start: 0.9084 (t80) cc_final: 0.8791 (t80) REVERT: bR 167 ASP cc_start: 0.9188 (m-30) cc_final: 0.8890 (m-30) REVERT: bS 86 ARG cc_start: 0.9233 (ttm170) cc_final: 0.8645 (mpt180) REVERT: bT 80 ARG cc_start: 0.8243 (mtm-85) cc_final: 0.7982 (mtm180) REVERT: bT 134 GLN cc_start: 0.9425 (mm-40) cc_final: 0.9190 (tm-30) REVERT: bT 162 MET cc_start: 0.9248 (mmm) cc_final: 0.8822 (mmm) REVERT: bU 17 ARG cc_start: 0.7350 (ptm160) cc_final: 0.6801 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8689 (t80) cc_final: 0.8162 (t80) REVERT: bU 97 TYR cc_start: 0.7621 (m-10) cc_final: 0.7301 (m-10) REVERT: bV 50 ASN cc_start: 0.8698 (t0) cc_final: 0.8367 (t0) REVERT: bV 133 ILE cc_start: 0.9257 (pt) cc_final: 0.8874 (pt) REVERT: bV 137 LYS cc_start: 0.9359 (OUTLIER) cc_final: 0.8949 (ptpp) REVERT: bV 165 TYR cc_start: 0.7799 (m-80) cc_final: 0.7321 (m-80) REVERT: bW 18 TYR cc_start: 0.8570 (m-80) cc_final: 0.8216 (m-80) REVERT: bW 25 ASP cc_start: 0.9383 (m-30) cc_final: 0.9057 (m-30) REVERT: bX 87 ASP cc_start: 0.9089 (m-30) cc_final: 0.8774 (m-30) REVERT: bX 167 ASP cc_start: 0.9524 (m-30) cc_final: 0.9218 (p0) REVERT: bY 7 THR cc_start: 0.8117 (m) cc_final: 0.7855 (p) REVERT: bY 33 TYR cc_start: 0.7833 (t80) cc_final: 0.7328 (t80) REVERT: bY 35 ASN cc_start: 0.9249 (m-40) cc_final: 0.9021 (m-40) REVERT: bY 40 GLN cc_start: 0.9497 (tp40) cc_final: 0.9082 (tp40) REVERT: bY 52 LYS cc_start: 0.8249 (ttmt) cc_final: 0.7806 (ttpt) REVERT: cC 36 ARG cc_start: 0.9056 (ttp-110) cc_final: 0.8484 (tpt90) REVERT: cC 37 ARG cc_start: 0.8631 (ttm110) cc_final: 0.8234 (ttm110) REVERT: cC 42 GLN cc_start: 0.9564 (tp40) cc_final: 0.9167 (tp-100) REVERT: cD 79 ARG cc_start: 0.8816 (ttp80) cc_final: 0.8591 (ptm-80) REVERT: cD 90 TYR cc_start: 0.8950 (m-80) cc_final: 0.8695 (m-80) REVERT: cF 18 TYR cc_start: 0.8454 (m-80) cc_final: 0.8247 (m-80) REVERT: cF 24 MET cc_start: 0.9277 (ttt) cc_final: 0.9001 (tpt) REVERT: cF 39 ARG cc_start: 0.9486 (mmm160) cc_final: 0.9211 (mmp80) REVERT: cF 86 ARG cc_start: 0.8980 (ttp-170) cc_final: 0.8710 (ptt-90) REVERT: dA 35 GLU cc_start: 0.8042 (tp30) cc_final: 0.7801 (tp30) REVERT: dA 39 ARG cc_start: 0.8672 (ttm170) cc_final: 0.8303 (mmt-90) REVERT: dA 42 GLN cc_start: 0.8443 (tp-100) cc_final: 0.8177 (tm-30) REVERT: dA 48 ARG cc_start: 0.8072 (ptt90) cc_final: 0.7722 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7692 (tmtt) cc_final: 0.7329 (mmmt) REVERT: dA 61 GLN cc_start: 0.8177 (OUTLIER) cc_final: 0.7425 (tm-30) REVERT: dA 78 GLU cc_start: 0.8205 (tt0) cc_final: 0.7973 (pm20) REVERT: dA 166 PHE cc_start: 0.8634 (m-80) cc_final: 0.8318 (m-10) REVERT: dB 2 GLN cc_start: 0.7452 (tt0) cc_final: 0.6896 (tm-30) REVERT: dB 18 TYR cc_start: 0.7692 (m-80) cc_final: 0.7067 (m-80) REVERT: dB 62 TYR cc_start: 0.9049 (m-10) cc_final: 0.8729 (m-10) REVERT: dB 64 ASP cc_start: 0.9602 (t0) cc_final: 0.9340 (t0) REVERT: dB 67 ARG cc_start: 0.9024 (ptt-90) cc_final: 0.8820 (mpp80) REVERT: dB 87 ASP cc_start: 0.8569 (m-30) cc_final: 0.8366 (m-30) REVERT: dB 168 TYR cc_start: 0.9081 (t80) cc_final: 0.8719 (t80) REVERT: dB 173 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8775 (pp) REVERT: dD 3 ASP cc_start: 0.4369 (OUTLIER) cc_final: 0.4039 (p0) REVERT: dD 37 ARG cc_start: 0.7612 (mtt90) cc_final: 0.7411 (mtm110) REVERT: dD 133 ILE cc_start: 0.9141 (mt) cc_final: 0.8813 (pt) REVERT: dD 134 GLN cc_start: 0.8622 (mt0) cc_final: 0.8064 (mp10) REVERT: dD 173 LEU cc_start: 0.6555 (pp) cc_final: 0.6233 (pp) REVERT: dE 86 ARG cc_start: 0.7992 (mmm160) cc_final: 0.7239 (tmm-80) REVERT: dF 20 ASP cc_start: 0.8473 (t70) cc_final: 0.7590 (p0) REVERT: dF 67 ARG cc_start: 0.8575 (mtm180) cc_final: 0.8350 (mtm-85) REVERT: dF 116 LYS cc_start: 0.9832 (pptt) cc_final: 0.9451 (tptt) REVERT: dF 147 ASP cc_start: 0.9307 (OUTLIER) cc_final: 0.8928 (p0) REVERT: dG 23 GLU cc_start: 0.9284 (pm20) cc_final: 0.9042 (pm20) REVERT: dG 57 ASP cc_start: 0.8685 (m-30) cc_final: 0.8379 (m-30) REVERT: dG 61 GLN cc_start: 0.9566 (tt0) cc_final: 0.9264 (tm-30) REVERT: dG 115 VAL cc_start: 0.9022 (m) cc_final: 0.8644 (p) REVERT: dG 161 GLU cc_start: 0.8927 (mp0) cc_final: 0.8573 (mp0) REVERT: dH 10 ASN cc_start: 0.8635 (OUTLIER) cc_final: 0.8200 (t0) REVERT: dI 17 ARG cc_start: 0.8621 (ptm160) cc_final: 0.8302 (ptt90) REVERT: dI 26 ARG cc_start: 0.8704 (mtp85) cc_final: 0.8358 (mtm-85) REVERT: dJ 10 ASN cc_start: 0.8960 (m-40) cc_final: 0.8554 (t0) REVERT: dK 47 ASN cc_start: 0.9198 (m-40) cc_final: 0.8942 (t0) REVERT: dK 48 ARG cc_start: 0.8790 (ptt-90) cc_final: 0.8511 (ptp90) REVERT: dK 63 ARG cc_start: 0.9074 (mmm160) cc_final: 0.8850 (ttm110) REVERT: dK 72 ASN cc_start: 0.8807 (t0) cc_final: 0.8520 (t0) REVERT: dK 87 ASP cc_start: 0.9168 (m-30) cc_final: 0.8729 (m-30) REVERT: dK 91 TYR cc_start: 0.9277 (m-80) cc_final: 0.8542 (m-80) REVERT: dK 120 ASN cc_start: 0.8711 (m-40) cc_final: 0.8473 (m110) REVERT: dL 10 ASN cc_start: 0.9174 (m-40) cc_final: 0.8771 (m110) REVERT: dL 20 ASP cc_start: 0.8674 (t0) cc_final: 0.8088 (p0) REVERT: dL 136 MET cc_start: 0.9326 (ttm) cc_final: 0.9085 (ttp) REVERT: dL 165 TYR cc_start: 0.8616 (m-80) cc_final: 0.8277 (m-10) REVERT: dM 33 ARG cc_start: 0.8136 (ptm160) cc_final: 0.7722 (ptt-90) REVERT: dM 62 ARG cc_start: 0.8867 (mtm110) cc_final: 0.8530 (mtm-85) REVERT: dM 156 ARG cc_start: 0.9400 (mmm-85) cc_final: 0.8442 (ptt90) REVERT: dM 194 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8716 (tt) REVERT: dM 275 PHE cc_start: 0.8892 (m-80) cc_final: 0.8604 (m-80) REVERT: dM 316 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8582 (mptt) REVERT: dM 355 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.8117 (t80) REVERT: dM 401 GLU cc_start: 0.8815 (mt-10) cc_final: 0.8260 (pm20) REVERT: dM 590 GLU cc_start: 0.9382 (tp30) cc_final: 0.9038 (tp30) REVERT: dM 698 GLU cc_start: 0.7533 (mm-30) cc_final: 0.6735 (pt0) REVERT: dM 715 GLU cc_start: 0.8945 (tm-30) cc_final: 0.8641 (tm-30) REVERT: dM 927 ARG cc_start: 0.8314 (mtm-85) cc_final: 0.7840 (tpt170) REVERT: dN 6 THR cc_start: 0.8070 (m) cc_final: 0.7557 (p) REVERT: dN 10 ASN cc_start: 0.8719 (m-40) cc_final: 0.8295 (m110) REVERT: dN 54 GLU cc_start: 0.9048 (tp30) cc_final: 0.8554 (tp30) REVERT: dN 75 MET cc_start: 0.9471 (mmm) cc_final: 0.8934 (mmm) REVERT: dN 80 ARG cc_start: 0.9072 (mtt90) cc_final: 0.8780 (mtt180) REVERT: dN 162 MET cc_start: 0.9070 (mmm) cc_final: 0.8846 (mmm) REVERT: dO 36 ARG cc_start: 0.9307 (ttm170) cc_final: 0.9106 (ttp80) REVERT: dO 79 GLU cc_start: 0.8092 (mp0) cc_final: 0.7715 (pp20) REVERT: dP 24 MET cc_start: 0.8695 (mtm) cc_final: 0.8451 (mtp) REVERT: dP 30 TYR cc_start: 0.9296 (t80) cc_final: 0.9032 (t80) REVERT: dQ 29 ASN cc_start: 0.8603 (m-40) cc_final: 0.8264 (t0) REVERT: dQ 50 ARG cc_start: 0.8348 (ttp80) cc_final: 0.7769 (tpt90) REVERT: dQ 68 SER cc_start: 0.8898 (t) cc_final: 0.8424 (p) REVERT: dR 26 ARG cc_start: 0.8885 (mtt180) cc_final: 0.8424 (mmt-90) REVERT: dR 116 THR cc_start: 0.8930 (m) cc_final: 0.8596 (p) REVERT: eM 122 LEU cc_start: 0.9223 (mt) cc_final: 0.8963 (mt) REVERT: eN 58 LYS cc_start: 0.8245 (tttm) cc_final: 0.7673 (mmtt) REVERT: eN 99 MET cc_start: 0.9371 (ttp) cc_final: 0.9141 (ttm) REVERT: eN 117 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7918 (mm-30) REVERT: eN 134 GLN cc_start: 0.8869 (OUTLIER) cc_final: 0.8346 (mt0) REVERT: eN 165 TYR cc_start: 0.8898 (m-80) cc_final: 0.8349 (m-10) REVERT: eO 17 ARG cc_start: 0.8539 (ttm170) cc_final: 0.8293 (tpt90) REVERT: eO 161 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7790 (tm-30) REVERT: eP 19 LEU cc_start: 0.8413 (mt) cc_final: 0.8005 (mp) REVERT: eP 67 ARG cc_start: 0.8816 (mtm180) cc_final: 0.8243 (mtt-85) REVERT: eQ 30 PHE cc_start: 0.9263 (t80) cc_final: 0.9017 (t80) REVERT: eQ 54 GLN cc_start: 0.9254 (pp30) cc_final: 0.8800 (tm-30) REVERT: eQ 60 PHE cc_start: 0.9027 (m-80) cc_final: 0.8711 (m-80) REVERT: eQ 79 GLU cc_start: 0.9085 (pt0) cc_final: 0.8598 (tt0) REVERT: eQ 116 ARG cc_start: 0.8192 (mtp180) cc_final: 0.7877 (mtp180) REVERT: eQ 117 GLU cc_start: 0.8870 (OUTLIER) cc_final: 0.8627 (mp0) REVERT: eQ 137 LYS cc_start: 0.9061 (tmtt) cc_final: 0.8825 (tmtt) REVERT: eR 8 VAL cc_start: 0.9468 (t) cc_final: 0.9170 (p) REVERT: eR 15 GLN cc_start: 0.8690 (tt0) cc_final: 0.8455 (tt0) REVERT: eR 24 MET cc_start: 0.9262 (mmm) cc_final: 0.8760 (mpp) REVERT: eR 28 LYS cc_start: 0.9382 (pptt) cc_final: 0.9135 (ptpt) REVERT: eR 81 TYR cc_start: 0.9089 (t80) cc_final: 0.8782 (t80) REVERT: eR 165 TYR cc_start: 0.8988 (m-80) cc_final: 0.8732 (m-10) REVERT: eS 24 LEU cc_start: 0.9301 (mt) cc_final: 0.9080 (mt) REVERT: eS 36 ARG cc_start: 0.8658 (mtm110) cc_final: 0.8100 (tmm-80) REVERT: eS 86 ARG cc_start: 0.9129 (ttm170) cc_final: 0.8575 (mpt180) REVERT: eT 37 ARG cc_start: 0.7945 (mtp85) cc_final: 0.7663 (mtp85) REVERT: eT 134 GLN cc_start: 0.9475 (mm-40) cc_final: 0.9049 (tm-30) REVERT: eT 162 MET cc_start: 0.9242 (mmm) cc_final: 0.8710 (mmm) REVERT: eT 165 TYR cc_start: 0.8518 (m-10) cc_final: 0.8205 (m-10) REVERT: eU 17 ARG cc_start: 0.7166 (ptm160) cc_final: 0.6709 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8741 (t80) cc_final: 0.8235 (t80) REVERT: eU 86 ARG cc_start: 0.8200 (ttp80) cc_final: 0.7759 (ptt90) REVERT: eV 50 ASN cc_start: 0.8865 (t0) cc_final: 0.8595 (t0) REVERT: eV 99 MET cc_start: 0.9264 (tmm) cc_final: 0.8748 (tmm) REVERT: eV 120 ASN cc_start: 0.9585 (m-40) cc_final: 0.9361 (m110) REVERT: eV 165 TYR cc_start: 0.8582 (m-80) cc_final: 0.8172 (m-80) REVERT: eW 25 ASP cc_start: 0.9329 (m-30) cc_final: 0.9038 (m-30) REVERT: eW 88 LEU cc_start: 0.9122 (mt) cc_final: 0.8898 (mt) REVERT: eW 91 TYR cc_start: 0.9201 (m-80) cc_final: 0.8825 (m-10) REVERT: eW 124 THR cc_start: 0.6442 (m) cc_final: 0.6235 (m) REVERT: eX 12 SER cc_start: 0.8737 (m) cc_final: 0.8384 (t) REVERT: eX 17 LYS cc_start: 0.9201 (mmmt) cc_final: 0.8957 (mmmt) REVERT: eX 67 ARG cc_start: 0.9655 (mtm-85) cc_final: 0.9167 (mtt180) REVERT: eX 78 THR cc_start: 0.8756 (p) cc_final: 0.8515 (p) REVERT: eX 99 MET cc_start: 0.9176 (tmm) cc_final: 0.8910 (tmm) REVERT: eX 162 MET cc_start: 0.7395 (tmm) cc_final: 0.7165 (tmm) REVERT: eX 170 CYS cc_start: 0.9132 (m) cc_final: 0.8762 (m) REVERT: eY 33 TYR cc_start: 0.7861 (t80) cc_final: 0.7504 (t80) REVERT: eY 35 ASN cc_start: 0.9268 (m-40) cc_final: 0.8989 (m-40) REVERT: eY 36 TRP cc_start: 0.8903 (t-100) cc_final: 0.8452 (t-100) REVERT: eY 52 LYS cc_start: 0.8624 (ttpt) cc_final: 0.8398 (ttpp) REVERT: fC 38 LEU cc_start: 0.9254 (tt) cc_final: 0.8999 (pp) REVERT: fD 90 TYR cc_start: 0.8896 (m-80) cc_final: 0.8588 (m-80) REVERT: fD 94 TYR cc_start: 0.9042 (m-80) cc_final: 0.8833 (m-80) REVERT: fE 165 TYR cc_start: 0.9231 (m-10) cc_final: 0.8943 (m-80) REVERT: fF 86 ARG cc_start: 0.8955 (ttp-170) cc_final: 0.8659 (ptt-90) outliers start: 487 outliers final: 396 residues processed: 4211 average time/residue: 0.9660 time to fit residues: 6978.8344 Evaluate side-chains 4356 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 3939 time to evaluate : 8.829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 40 ILE Chi-restraints excluded: chain aA residue 44 LEU Chi-restraints excluded: chain aA residue 59 LEU Chi-restraints excluded: chain aA residue 95 VAL Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aA residue 122 LEU Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aB residue 150 LYS Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 67 VAL Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 88 LEU Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 6 THR Chi-restraints excluded: chain aG residue 17 ARG Chi-restraints excluded: chain aG residue 38 LEU Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aG residue 107 ILE Chi-restraints excluded: chain aG residue 141 CYS Chi-restraints excluded: chain aG residue 148 ASP Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 75 MET Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aH residue 108 ASP Chi-restraints excluded: chain aH residue 109 GLU Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 35 GLU Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aI residue 136 MET Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 36 LEU Chi-restraints excluded: chain aJ residue 64 ASP Chi-restraints excluded: chain aJ residue 106 ILE Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aJ residue 129 THR Chi-restraints excluded: chain aJ residue 147 ASP Chi-restraints excluded: chain aK residue 4 VAL Chi-restraints excluded: chain aK residue 7 LYS Chi-restraints excluded: chain aK residue 63 ARG Chi-restraints excluded: chain aK residue 66 VAL Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aK residue 121 SER Chi-restraints excluded: chain aK residue 144 LEU Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 42 SER Chi-restraints excluded: chain aL residue 63 SER Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 99 MET Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 26 ILE Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 622 LEU Chi-restraints excluded: chain aM residue 649 VAL Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 687 THR Chi-restraints excluded: chain aM residue 714 THR Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 763 VAL Chi-restraints excluded: chain aM residue 785 THR Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 919 ILE Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 958 THR Chi-restraints excluded: chain aM residue 970 VAL Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 79 ARG Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aO residue 6 THR Chi-restraints excluded: chain aO residue 44 LEU Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 96 THR Chi-restraints excluded: chain aP residue 105 SER Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aP residue 144 VAL Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 7 LYS Chi-restraints excluded: chain aQ residue 10 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 45 THR Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aQ residue 112 LEU Chi-restraints excluded: chain aR residue 7 THR Chi-restraints excluded: chain aR residue 24 VAL Chi-restraints excluded: chain aR residue 83 LEU Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain aR residue 124 ILE Chi-restraints excluded: chain aR residue 167 VAL Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 43 THR Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 112 LEU Chi-restraints excluded: chain bM residue 129 VAL Chi-restraints excluded: chain bM residue 164 SER Chi-restraints excluded: chain bN residue 21 THR Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 42 SER Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 109 GLU Chi-restraints excluded: chain bN residue 118 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 100 VAL Chi-restraints excluded: chain bO residue 136 MET Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bO residue 169 VAL Chi-restraints excluded: chain bP residue 43 VAL Chi-restraints excluded: chain bP residue 45 SER Chi-restraints excluded: chain bP residue 64 ASP Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 115 LEU Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 3 SER Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 6 THR Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 29 ASN Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 44 LEU Chi-restraints excluded: chain bQ residue 95 VAL Chi-restraints excluded: chain bQ residue 99 ILE Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 56 VAL Chi-restraints excluded: chain bR residue 59 SER Chi-restraints excluded: chain bR residue 61 LEU Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 85 ILE Chi-restraints excluded: chain bR residue 118 THR Chi-restraints excluded: chain bR residue 133 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 31 VAL Chi-restraints excluded: chain bS residue 83 THR Chi-restraints excluded: chain bS residue 84 CYS Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 115 VAL Chi-restraints excluded: chain bT residue 3 ASP Chi-restraints excluded: chain bT residue 6 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 8 SER Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bU residue 143 LEU Chi-restraints excluded: chain bU residue 161 GLU Chi-restraints excluded: chain bV residue 13 ASP Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 85 ILE Chi-restraints excluded: chain bV residue 100 LEU Chi-restraints excluded: chain bV residue 134 GLN Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 105 THR Chi-restraints excluded: chain bW residue 117 GLU Chi-restraints excluded: chain bW residue 136 MET Chi-restraints excluded: chain bW residue 141 CYS Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 5 ILE Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 122 LEU Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain bX residue 133 ILE Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 31 VAL Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain cD residue 122 LEU Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 44 LEU Chi-restraints excluded: chain dA residue 61 GLN Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 95 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dA residue 122 LEU Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 46 ASN Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 130 VAL Chi-restraints excluded: chain dF residue 131 GLN Chi-restraints excluded: chain dF residue 147 ASP Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dG residue 9 ILE Chi-restraints excluded: chain dG residue 20 SER Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dG residue 105 THR Chi-restraints excluded: chain dH residue 3 ASP Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 13 ASP Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 42 SER Chi-restraints excluded: chain dH residue 45 SER Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dH residue 121 SER Chi-restraints excluded: chain dI residue 5 VAL Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 35 GLU Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 36 LEU Chi-restraints excluded: chain dJ residue 43 VAL Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 85 ILE Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dK residue 8 SER Chi-restraints excluded: chain dK residue 10 VAL Chi-restraints excluded: chain dK residue 15 GLU Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dL residue 88 LEU Chi-restraints excluded: chain dL residue 99 MET Chi-restraints excluded: chain dM residue 2 VAL Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 26 ILE Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 336 LEU Chi-restraints excluded: chain dM residue 351 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 622 LEU Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 653 ILE Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 687 THR Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 714 THR Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 745 GLN Chi-restraints excluded: chain dM residue 785 THR Chi-restraints excluded: chain dM residue 840 THR Chi-restraints excluded: chain dM residue 919 ILE Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 958 THR Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 21 THR Chi-restraints excluded: chain dN residue 63 SER Chi-restraints excluded: chain dN residue 77 THR Chi-restraints excluded: chain dN residue 79 ARG Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 111 VAL Chi-restraints excluded: chain dN residue 121 SER Chi-restraints excluded: chain dN residue 140 THR Chi-restraints excluded: chain dO residue 47 ASN Chi-restraints excluded: chain dO residue 66 VAL Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dP residue 144 VAL Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 7 LYS Chi-restraints excluded: chain dQ residue 10 VAL Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 112 LEU Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 7 THR Chi-restraints excluded: chain dR residue 33 SER Chi-restraints excluded: chain dR residue 83 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 124 ILE Chi-restraints excluded: chain dR residue 167 VAL Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 49 GLU Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 83 THR Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 112 LEU Chi-restraints excluded: chain eM residue 121 SER Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 21 THR Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 118 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 143 LEU Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 61 GLN Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eP residue 43 VAL Chi-restraints excluded: chain eP residue 44 ILE Chi-restraints excluded: chain eP residue 45 SER Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 29 ASN Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 61 GLN Chi-restraints excluded: chain eQ residue 117 GLU Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eR residue 85 ILE Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 54 GLN Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eS residue 139 VAL Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eT residue 164 ILE Chi-restraints excluded: chain eU residue 8 SER Chi-restraints excluded: chain eU residue 13 ASP Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 92 LEU Chi-restraints excluded: chain eU residue 115 VAL Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eU residue 143 LEU Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 85 ILE Chi-restraints excluded: chain eV residue 100 LEU Chi-restraints excluded: chain eV residue 112 LEU Chi-restraints excluded: chain eW residue 27 ILE Chi-restraints excluded: chain eW residue 43 THR Chi-restraints excluded: chain eW residue 44 LEU Chi-restraints excluded: chain eW residue 59 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 92 LEU Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 141 CYS Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 27 LEU Chi-restraints excluded: chain eX residue 36 LEU Chi-restraints excluded: chain eX residue 60 LEU Chi-restraints excluded: chain eX residue 77 THR Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 7 THR Chi-restraints excluded: chain eY residue 31 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fE residue 85 LEU Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 94 TYR Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 923 optimal weight: 0.9980 chunk 595 optimal weight: 20.0000 chunk 891 optimal weight: 0.8980 chunk 449 optimal weight: 1.9990 chunk 293 optimal weight: 0.8980 chunk 289 optimal weight: 0.7980 chunk 948 optimal weight: 0.8980 chunk 1016 optimal weight: 0.6980 chunk 737 optimal weight: 9.9990 chunk 139 optimal weight: 0.9980 chunk 1172 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aG 58 GLN aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aO 138 ASN bP 134 GLN bQ 29 ASN ** bS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bS 58 GLN ** bS 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bT 10 ASN bU 29 ASN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dC 46 ASN ** dG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dJ 50 ASN ** dJ 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dK 61 GLN ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 370 GLN ** dM 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dN 131 GLN ** dO 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eQ 174 GLN ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN eU 29 ASN ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** fD 120 ASN ** fF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.4703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 113126 Z= 0.191 Angle : 0.649 15.340 154326 Z= 0.324 Chirality : 0.040 0.311 17828 Planarity : 0.004 0.049 20222 Dihedral : 8.270 85.207 20718 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.62 % Favored : 98.37 % Rotamer: Outliers : 3.74 % Allowed : 28.46 % Favored : 67.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.56 (0.07), residues: 15276 helix: 2.24 (0.05), residues: 12092 sheet: 0.68 (0.56), residues: 88 loop : -0.49 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRPeY 36 HIS 0.010 0.001 HISdM1049 PHE 0.046 0.002 PHEeS 60 TYR 0.053 0.001 TYRcE 90 ARG 0.014 0.001 ARGeS 48 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4428 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 4092 time to evaluate : 8.745 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 42 GLN cc_start: 0.8494 (tp40) cc_final: 0.8288 (pp30) REVERT: aA 48 ARG cc_start: 0.7987 (ptt90) cc_final: 0.7694 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7422 (tmtt) cc_final: 0.7118 (mmmt) REVERT: aA 78 GLU cc_start: 0.8474 (pm20) cc_final: 0.7839 (tm-30) REVERT: aA 79 GLU cc_start: 0.4681 (tp30) cc_final: 0.4422 (tp30) REVERT: aB 18 TYR cc_start: 0.7361 (m-80) cc_final: 0.7121 (m-80) REVERT: aB 76 TYR cc_start: 0.8977 (t80) cc_final: 0.8708 (t80) REVERT: aB 87 ASP cc_start: 0.8691 (m-30) cc_final: 0.8142 (m-30) REVERT: aB 126 ILE cc_start: 0.8130 (pt) cc_final: 0.7771 (tt) REVERT: aB 130 VAL cc_start: 0.9143 (t) cc_final: 0.8437 (t) REVERT: aB 166 PHE cc_start: 0.8410 (m-80) cc_final: 0.8002 (m-80) REVERT: aB 168 TYR cc_start: 0.8726 (t80) cc_final: 0.8187 (t80) REVERT: aC 49 ARG cc_start: 0.9269 (ptm160) cc_final: 0.9009 (ptt90) REVERT: aC 73 TYR cc_start: 0.8516 (t80) cc_final: 0.8199 (t80) REVERT: aD 18 TYR cc_start: 0.8712 (m-80) cc_final: 0.7693 (m-10) REVERT: aD 99 MET cc_start: 0.8826 (tmm) cc_final: 0.8429 (ppp) REVERT: aD 134 GLN cc_start: 0.8978 (mt0) cc_final: 0.8512 (mp10) REVERT: aD 161 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8294 (mp0) REVERT: aD 173 LEU cc_start: 0.8215 (mp) cc_final: 0.7908 (pp) REVERT: aE 30 PHE cc_start: 0.8857 (t80) cc_final: 0.8648 (t80) REVERT: aE 86 ARG cc_start: 0.7013 (tpt-90) cc_final: 0.6780 (mmm160) REVERT: aE 136 MET cc_start: 0.5863 (mmt) cc_final: 0.5634 (tpp) REVERT: aF 24 MET cc_start: 0.7048 (mtp) cc_final: 0.6456 (mtt) REVERT: aG 17 ARG cc_start: 0.7883 (OUTLIER) cc_final: 0.7404 (ttp-110) REVERT: aG 18 TYR cc_start: 0.8282 (m-80) cc_final: 0.7529 (m-80) REVERT: aG 57 ASP cc_start: 0.8688 (m-30) cc_final: 0.8395 (m-30) REVERT: aG 61 GLN cc_start: 0.9492 (tt0) cc_final: 0.9137 (tm-30) REVERT: aG 76 TYR cc_start: 0.8204 (t80) cc_final: 0.7955 (t80) REVERT: aG 115 VAL cc_start: 0.9082 (m) cc_final: 0.8790 (p) REVERT: aG 137 LYS cc_start: 0.8355 (ttpp) cc_final: 0.7954 (tttt) REVERT: aH 10 ASN cc_start: 0.8637 (OUTLIER) cc_final: 0.8203 (t0) REVERT: aH 21 THR cc_start: 0.9158 (p) cc_final: 0.8946 (t) REVERT: aI 17 ARG cc_start: 0.8572 (ptm160) cc_final: 0.8319 (ptt90) REVERT: aJ 167 ASP cc_start: 0.9170 (m-30) cc_final: 0.8951 (m-30) REVERT: aK 46 GLU cc_start: 0.9334 (mm-30) cc_final: 0.9101 (mt-10) REVERT: aK 63 ARG cc_start: 0.8877 (mmm160) cc_final: 0.8388 (ttm110) REVERT: aK 91 TYR cc_start: 0.9118 (m-80) cc_final: 0.8394 (m-80) REVERT: aK 120 ASN cc_start: 0.8520 (m110) cc_final: 0.8280 (m110) REVERT: aL 10 ASN cc_start: 0.9089 (m-40) cc_final: 0.8820 (m110) REVERT: aL 39 ARG cc_start: 0.9304 (ttm170) cc_final: 0.8978 (mmp80) REVERT: aL 165 TYR cc_start: 0.8458 (m-80) cc_final: 0.7762 (m-80) REVERT: aM 33 ARG cc_start: 0.8024 (ptm160) cc_final: 0.7641 (ptt-90) REVERT: aM 62 ARG cc_start: 0.8662 (mtp-110) cc_final: 0.8400 (mtm-85) REVERT: aM 156 ARG cc_start: 0.9375 (mmm-85) cc_final: 0.8381 (ptt90) REVERT: aM 173 TYR cc_start: 0.9138 (m-10) cc_final: 0.8868 (m-10) REVERT: aM 194 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8709 (tt) REVERT: aM 277 MET cc_start: 0.8871 (tpt) cc_final: 0.8439 (tpt) REVERT: aM 355 PHE cc_start: 0.9311 (OUTLIER) cc_final: 0.8234 (t80) REVERT: aM 401 GLU cc_start: 0.8920 (mt-10) cc_final: 0.8515 (pm20) REVERT: aM 590 GLU cc_start: 0.9310 (tp30) cc_final: 0.8901 (tp30) REVERT: aM 723 ASN cc_start: 0.8030 (t0) cc_final: 0.7675 (t0) REVERT: aM 800 GLN cc_start: 0.8851 (tm-30) cc_final: 0.8594 (tm-30) REVERT: aM 836 GLN cc_start: 0.9237 (tt0) cc_final: 0.9036 (tm-30) REVERT: aM 881 THR cc_start: 0.9437 (m) cc_final: 0.9080 (p) REVERT: aM 927 ARG cc_start: 0.8271 (mtm-85) cc_final: 0.7837 (tpt170) REVERT: aN 10 ASN cc_start: 0.8720 (m-40) cc_final: 0.8376 (m110) REVERT: aN 54 GLU cc_start: 0.9051 (tp30) cc_final: 0.8554 (tm-30) REVERT: aN 119 TYR cc_start: 0.8747 (m-10) cc_final: 0.8505 (m-10) REVERT: aO 23 GLU cc_start: 0.8749 (mp0) cc_final: 0.8444 (mp0) REVERT: aO 79 GLU cc_start: 0.8394 (mp0) cc_final: 0.8103 (pp20) REVERT: aP 30 TYR cc_start: 0.9237 (t80) cc_final: 0.8980 (t80) REVERT: aQ 11 ASN cc_start: 0.8777 (m-40) cc_final: 0.8420 (t0) REVERT: aQ 29 ASN cc_start: 0.8424 (m-40) cc_final: 0.8110 (t0) REVERT: aQ 50 ARG cc_start: 0.8146 (ttp80) cc_final: 0.7638 (tpt170) REVERT: aQ 68 SER cc_start: 0.8778 (t) cc_final: 0.8300 (p) REVERT: aR 26 ARG cc_start: 0.8725 (mtt180) cc_final: 0.8339 (mmt-90) REVERT: aR 86 MET cc_start: 0.9288 (mmm) cc_final: 0.9048 (mmm) REVERT: aR 116 THR cc_start: 0.8852 (m) cc_final: 0.8358 (p) REVERT: bM 17 ARG cc_start: 0.8791 (mtt180) cc_final: 0.8492 (ptt-90) REVERT: bM 138 ASN cc_start: 0.9394 (m-40) cc_final: 0.9153 (t0) REVERT: bN 24 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8501 (mpp) REVERT: bN 30 TYR cc_start: 0.8338 (t80) cc_final: 0.7678 (t80) REVERT: bN 45 SER cc_start: 0.9137 (t) cc_final: 0.8736 (m) REVERT: bN 58 LYS cc_start: 0.8096 (tttm) cc_final: 0.7539 (mmtt) REVERT: bN 90 TYR cc_start: 0.8785 (m-10) cc_final: 0.8393 (m-10) REVERT: bN 99 MET cc_start: 0.9251 (ttp) cc_final: 0.8934 (ttm) REVERT: bN 117 GLU cc_start: 0.8373 (mt-10) cc_final: 0.7944 (mp0) REVERT: bN 134 GLN cc_start: 0.8738 (OUTLIER) cc_final: 0.8387 (mt0) REVERT: bP 67 ARG cc_start: 0.8845 (mtm180) cc_final: 0.8344 (mtt-85) REVERT: bP 109 GLU cc_start: 0.8581 (tt0) cc_final: 0.8164 (mm-30) REVERT: bQ 7 LYS cc_start: 0.8435 (mttm) cc_final: 0.8234 (tmtt) REVERT: bQ 37 ARG cc_start: 0.8681 (mtt-85) cc_final: 0.8457 (mtt-85) REVERT: bQ 79 GLU cc_start: 0.9029 (pt0) cc_final: 0.8491 (tt0) REVERT: bQ 116 ARG cc_start: 0.8463 (mtm180) cc_final: 0.8088 (mtp85) REVERT: bQ 161 GLU cc_start: 0.8112 (mp0) cc_final: 0.7615 (mp0) REVERT: bR 8 VAL cc_start: 0.9425 (t) cc_final: 0.9118 (p) REVERT: bR 24 MET cc_start: 0.9443 (mmt) cc_final: 0.8891 (mtt) REVERT: bR 25 GLU cc_start: 0.9557 (OUTLIER) cc_final: 0.9269 (pt0) REVERT: bR 28 LYS cc_start: 0.9360 (pptt) cc_final: 0.9102 (ptpt) REVERT: bR 30 TYR cc_start: 0.8452 (t80) cc_final: 0.8083 (t80) REVERT: bR 67 ARG cc_start: 0.8798 (mtm-85) cc_final: 0.8457 (mtm-85) REVERT: bR 167 ASP cc_start: 0.9218 (m-30) cc_final: 0.8906 (m-30) REVERT: bS 63 ARG cc_start: 0.8740 (mmm160) cc_final: 0.8430 (mmp80) REVERT: bS 86 ARG cc_start: 0.9179 (ttm170) cc_final: 0.8542 (mmt180) REVERT: bS 134 ARG cc_start: 0.9018 (ttp80) cc_final: 0.8516 (ptt-90) REVERT: bT 80 ARG cc_start: 0.8181 (mtm-85) cc_final: 0.7863 (mtm180) REVERT: bT 134 GLN cc_start: 0.9447 (mm-40) cc_final: 0.9191 (tm-30) REVERT: bT 162 MET cc_start: 0.9225 (mmm) cc_final: 0.8812 (mmm) REVERT: bU 17 ARG cc_start: 0.7305 (ptm160) cc_final: 0.6797 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8622 (t80) cc_final: 0.8265 (t80) REVERT: bU 86 ARG cc_start: 0.8080 (ttp80) cc_final: 0.7623 (ptt90) REVERT: bU 97 TYR cc_start: 0.7599 (m-10) cc_final: 0.7271 (m-10) REVERT: bV 25 GLU cc_start: 0.9410 (mm-30) cc_final: 0.9165 (mm-30) REVERT: bV 50 ASN cc_start: 0.8788 (t0) cc_final: 0.8443 (t0) REVERT: bV 137 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.9022 (ptpp) REVERT: bV 165 TYR cc_start: 0.7839 (m-80) cc_final: 0.7489 (m-80) REVERT: bW 18 TYR cc_start: 0.8560 (m-80) cc_final: 0.8281 (m-80) REVERT: bW 25 ASP cc_start: 0.9340 (m-30) cc_final: 0.9022 (m-30) REVERT: bW 86 ARG cc_start: 0.8247 (tmm-80) cc_final: 0.7761 (tmm-80) REVERT: bW 93 ARG cc_start: 0.8376 (ttp-110) cc_final: 0.7946 (ttm110) REVERT: bX 87 ASP cc_start: 0.8922 (OUTLIER) cc_final: 0.8613 (m-30) REVERT: bX 93 ARG cc_start: 0.8143 (ttp80) cc_final: 0.7819 (ttp80) REVERT: bX 167 ASP cc_start: 0.9536 (m-30) cc_final: 0.9178 (p0) REVERT: bY 7 THR cc_start: 0.8243 (m) cc_final: 0.7970 (p) REVERT: bY 33 TYR cc_start: 0.7662 (t80) cc_final: 0.7189 (t80) REVERT: bY 35 ASN cc_start: 0.9150 (m-40) cc_final: 0.8932 (m-40) REVERT: bY 40 GLN cc_start: 0.9440 (tp40) cc_final: 0.8962 (tp40) REVERT: bY 52 LYS cc_start: 0.8205 (ttmt) cc_final: 0.7770 (ttpt) REVERT: cC 36 ARG cc_start: 0.9048 (ttp-110) cc_final: 0.8483 (tpt90) REVERT: cC 37 ARG cc_start: 0.8644 (ttm110) cc_final: 0.8250 (ttm110) REVERT: cC 42 GLN cc_start: 0.9556 (tp40) cc_final: 0.9160 (tp-100) REVERT: cD 90 TYR cc_start: 0.8953 (m-80) cc_final: 0.8667 (m-80) REVERT: cF 24 MET cc_start: 0.9275 (ttt) cc_final: 0.9029 (tpt) REVERT: cF 39 ARG cc_start: 0.9485 (mmm160) cc_final: 0.9215 (mmp80) REVERT: cF 86 ARG cc_start: 0.8905 (ttp-170) cc_final: 0.8686 (ptt-90) REVERT: dA 39 ARG cc_start: 0.8677 (ttm170) cc_final: 0.8346 (tpp-160) REVERT: dA 42 GLN cc_start: 0.8417 (tp-100) cc_final: 0.8208 (tm-30) REVERT: dA 48 ARG cc_start: 0.8026 (ptt90) cc_final: 0.7647 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7608 (tmtt) cc_final: 0.7245 (mmmt) REVERT: dA 78 GLU cc_start: 0.8202 (tt0) cc_final: 0.7941 (pm20) REVERT: dA 91 TYR cc_start: 0.8392 (m-80) cc_final: 0.8049 (m-80) REVERT: dA 118 MET cc_start: 0.8931 (ttp) cc_final: 0.8487 (ttt) REVERT: dA 166 PHE cc_start: 0.8568 (m-80) cc_final: 0.8342 (m-10) REVERT: dB 2 GLN cc_start: 0.7432 (tt0) cc_final: 0.6902 (tm-30) REVERT: dB 18 TYR cc_start: 0.7541 (m-80) cc_final: 0.7071 (m-80) REVERT: dB 62 TYR cc_start: 0.9018 (m-10) cc_final: 0.8769 (m-10) REVERT: dB 168 TYR cc_start: 0.8970 (t80) cc_final: 0.8662 (t80) REVERT: dB 173 LEU cc_start: 0.9240 (mm) cc_final: 0.8711 (pp) REVERT: dC 73 TYR cc_start: 0.7823 (t80) cc_final: 0.7564 (t80) REVERT: dD 3 ASP cc_start: 0.4614 (OUTLIER) cc_final: 0.4280 (p0) REVERT: dD 133 ILE cc_start: 0.9133 (mt) cc_final: 0.8799 (pt) REVERT: dE 54 GLN cc_start: 0.7490 (pp30) cc_final: 0.7260 (pp30) REVERT: dF 20 ASP cc_start: 0.8577 (t70) cc_final: 0.7722 (p0) REVERT: dF 67 ARG cc_start: 0.8627 (mtm180) cc_final: 0.8413 (mtm-85) REVERT: dF 91 TYR cc_start: 0.9049 (m-80) cc_final: 0.8595 (m-80) REVERT: dF 116 LYS cc_start: 0.9811 (pptt) cc_final: 0.9392 (tttp) REVERT: dG 57 ASP cc_start: 0.8648 (m-30) cc_final: 0.8365 (m-30) REVERT: dG 61 GLN cc_start: 0.9553 (tt0) cc_final: 0.9238 (tm-30) REVERT: dG 115 VAL cc_start: 0.8901 (m) cc_final: 0.8624 (p) REVERT: dG 161 GLU cc_start: 0.8898 (mp0) cc_final: 0.8542 (mp0) REVERT: dH 10 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8262 (t0) REVERT: dI 17 ARG cc_start: 0.8511 (ptm160) cc_final: 0.8262 (ptt90) REVERT: dI 26 ARG cc_start: 0.8714 (mtp85) cc_final: 0.8494 (ttm110) REVERT: dJ 17 LYS cc_start: 0.8357 (ttmm) cc_final: 0.8064 (tttt) REVERT: dJ 167 ASP cc_start: 0.9149 (m-30) cc_final: 0.8874 (m-30) REVERT: dK 63 ARG cc_start: 0.8988 (mmm160) cc_final: 0.8757 (ttm110) REVERT: dK 91 TYR cc_start: 0.9213 (m-80) cc_final: 0.8529 (m-80) REVERT: dK 120 ASN cc_start: 0.8666 (m-40) cc_final: 0.8412 (m110) REVERT: dL 10 ASN cc_start: 0.9139 (m-40) cc_final: 0.8773 (m110) REVERT: dL 20 ASP cc_start: 0.8633 (t0) cc_final: 0.7974 (p0) REVERT: dL 165 TYR cc_start: 0.8472 (m-80) cc_final: 0.8182 (m-10) REVERT: dM 33 ARG cc_start: 0.8123 (ptm160) cc_final: 0.7768 (ptt-90) REVERT: dM 62 ARG cc_start: 0.8927 (mtm110) cc_final: 0.8710 (mtm-85) REVERT: dM 156 ARG cc_start: 0.9370 (mmm-85) cc_final: 0.8412 (ptt90) REVERT: dM 194 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8697 (tt) REVERT: dM 237 ASN cc_start: 0.8617 (m-40) cc_final: 0.8397 (p0) REVERT: dM 275 PHE cc_start: 0.8922 (m-80) cc_final: 0.8678 (m-80) REVERT: dM 288 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8634 (pt0) REVERT: dM 316 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8462 (mptt) REVERT: dM 355 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8198 (t80) REVERT: dM 401 GLU cc_start: 0.8810 (mt-10) cc_final: 0.8286 (pm20) REVERT: dM 590 GLU cc_start: 0.9335 (tp30) cc_final: 0.8948 (tp30) REVERT: dM 620 ARG cc_start: 0.8857 (mtt180) cc_final: 0.8478 (mtt-85) REVERT: dM 698 GLU cc_start: 0.7415 (mm-30) cc_final: 0.6609 (pt0) REVERT: dM 723 ASN cc_start: 0.8008 (t0) cc_final: 0.7622 (t0) REVERT: dM 756 ARG cc_start: 0.8116 (mtm-85) cc_final: 0.7762 (mtm-85) REVERT: dM 800 GLN cc_start: 0.8770 (tm-30) cc_final: 0.8519 (tm-30) REVERT: dM 807 TYR cc_start: 0.9164 (m-80) cc_final: 0.8657 (m-10) REVERT: dM 836 GLN cc_start: 0.9226 (tm-30) cc_final: 0.8947 (tm-30) REVERT: dM 927 ARG cc_start: 0.8279 (mtm-85) cc_final: 0.7783 (tpt170) REVERT: dN 6 THR cc_start: 0.8195 (m) cc_final: 0.7698 (p) REVERT: dN 10 ASN cc_start: 0.8742 (m-40) cc_final: 0.8320 (m110) REVERT: dN 54 GLU cc_start: 0.9007 (tp30) cc_final: 0.8522 (tp30) REVERT: dN 75 MET cc_start: 0.9313 (mmm) cc_final: 0.8832 (mmm) REVERT: dN 80 ARG cc_start: 0.8956 (mtt90) cc_final: 0.8566 (mtm-85) REVERT: dN 91 TYR cc_start: 0.8628 (m-80) cc_final: 0.8399 (m-80) REVERT: dN 111 VAL cc_start: 0.8763 (t) cc_final: 0.8495 (p) REVERT: dO 60 PHE cc_start: 0.9177 (m-80) cc_final: 0.8700 (m-80) REVERT: dO 79 GLU cc_start: 0.7956 (mp0) cc_final: 0.7683 (pp20) REVERT: dQ 29 ASN cc_start: 0.8576 (m-40) cc_final: 0.8057 (t0) REVERT: dQ 68 SER cc_start: 0.8892 (t) cc_final: 0.8388 (p) REVERT: dR 26 ARG cc_start: 0.8768 (mtt180) cc_final: 0.8322 (mmt180) REVERT: dR 116 THR cc_start: 0.8799 (m) cc_final: 0.8381 (p) REVERT: eM 11 ASN cc_start: 0.8985 (m-40) cc_final: 0.8680 (t0) REVERT: eM 17 ARG cc_start: 0.8825 (mtt180) cc_final: 0.8528 (ptt-90) REVERT: eM 122 LEU cc_start: 0.9240 (mt) cc_final: 0.9025 (mt) REVERT: eN 45 SER cc_start: 0.9217 (t) cc_final: 0.8802 (m) REVERT: eN 58 LYS cc_start: 0.8175 (tttm) cc_final: 0.7610 (mmtt) REVERT: eN 90 TYR cc_start: 0.8767 (m-10) cc_final: 0.8426 (m-10) REVERT: eN 99 MET cc_start: 0.9354 (ttp) cc_final: 0.9073 (ttm) REVERT: eN 117 GLU cc_start: 0.8402 (mt-10) cc_final: 0.7936 (mp0) REVERT: eN 134 GLN cc_start: 0.8780 (OUTLIER) cc_final: 0.8401 (mt0) REVERT: eO 122 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8597 (mm) REVERT: eP 19 LEU cc_start: 0.8168 (mt) cc_final: 0.7923 (mt) REVERT: eP 67 ARG cc_start: 0.8788 (mtm180) cc_final: 0.8233 (mtt-85) REVERT: eQ 53 LYS cc_start: 0.8442 (tptt) cc_final: 0.8161 (tptp) REVERT: eQ 54 GLN cc_start: 0.9316 (pp30) cc_final: 0.9005 (tp-100) REVERT: eQ 60 PHE cc_start: 0.8911 (m-80) cc_final: 0.8636 (m-80) REVERT: eQ 79 GLU cc_start: 0.9058 (pt0) cc_final: 0.8540 (tt0) REVERT: eQ 116 ARG cc_start: 0.8162 (mtp180) cc_final: 0.7817 (mtp85) REVERT: eR 8 VAL cc_start: 0.9466 (t) cc_final: 0.9180 (p) REVERT: eR 24 MET cc_start: 0.9248 (mmm) cc_final: 0.8759 (mpp) REVERT: eR 28 LYS cc_start: 0.9294 (pptt) cc_final: 0.9016 (ptpt) REVERT: eR 81 TYR cc_start: 0.8908 (t80) cc_final: 0.8677 (t80) REVERT: eR 165 TYR cc_start: 0.8901 (m-80) cc_final: 0.8665 (m-10) REVERT: eS 24 LEU cc_start: 0.9208 (mt) cc_final: 0.8933 (mt) REVERT: eS 36 ARG cc_start: 0.8675 (mtm110) cc_final: 0.8190 (tmm-80) REVERT: eS 86 ARG cc_start: 0.9084 (ttm170) cc_final: 0.8427 (mpt180) REVERT: eT 31 PHE cc_start: 0.8636 (m-10) cc_final: 0.8433 (m-80) REVERT: eT 37 ARG cc_start: 0.7905 (mtp85) cc_final: 0.7651 (mtp85) REVERT: eT 75 MET cc_start: 0.8571 (OUTLIER) cc_final: 0.8204 (tpp) REVERT: eT 80 ARG cc_start: 0.8479 (mtt180) cc_final: 0.8250 (mtp85) REVERT: eT 134 GLN cc_start: 0.9441 (mm-40) cc_final: 0.9167 (tm-30) REVERT: eT 162 MET cc_start: 0.9222 (mmm) cc_final: 0.8714 (mmm) REVERT: eT 165 TYR cc_start: 0.8507 (m-10) cc_final: 0.8181 (m-10) REVERT: eU 17 ARG cc_start: 0.7324 (ptm160) cc_final: 0.6914 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8713 (t80) cc_final: 0.8257 (t80) REVERT: eU 86 ARG cc_start: 0.8134 (ttp80) cc_final: 0.7662 (ptt90) REVERT: eV 35 GLU cc_start: 0.6453 (tm-30) cc_final: 0.6251 (tm-30) REVERT: eV 50 ASN cc_start: 0.8831 (t0) cc_final: 0.8548 (t0) REVERT: eV 99 MET cc_start: 0.9282 (tmm) cc_final: 0.8749 (tmm) REVERT: eV 120 ASN cc_start: 0.9562 (m-40) cc_final: 0.9338 (m110) REVERT: eV 137 LYS cc_start: 0.9224 (ptpp) cc_final: 0.8907 (ptpp) REVERT: eV 165 TYR cc_start: 0.8704 (m-80) cc_final: 0.8359 (m-80) REVERT: eW 25 ASP cc_start: 0.9286 (m-30) cc_final: 0.9023 (m-30) REVERT: eW 88 LEU cc_start: 0.9145 (mt) cc_final: 0.8880 (mt) REVERT: eW 124 THR cc_start: 0.6619 (m) cc_final: 0.6404 (m) REVERT: eX 12 SER cc_start: 0.8700 (m) cc_final: 0.8329 (t) REVERT: eX 67 ARG cc_start: 0.9613 (mtm-85) cc_final: 0.9095 (mtt180) REVERT: eX 99 MET cc_start: 0.9159 (tmm) cc_final: 0.8878 (tmm) REVERT: eX 162 MET cc_start: 0.7349 (tmm) cc_final: 0.7099 (tmm) REVERT: eX 168 TYR cc_start: 0.9040 (t80) cc_final: 0.8742 (t80) REVERT: eX 170 CYS cc_start: 0.9118 (m) cc_final: 0.8710 (m) REVERT: eY 33 TYR cc_start: 0.7681 (t80) cc_final: 0.7207 (t80) REVERT: eY 35 ASN cc_start: 0.9139 (m-40) cc_final: 0.8932 (m-40) REVERT: eY 40 GLN cc_start: 0.9387 (tp40) cc_final: 0.8750 (tp40) REVERT: eY 52 LYS cc_start: 0.8584 (ttpt) cc_final: 0.8379 (ttpp) REVERT: fC 38 LEU cc_start: 0.9241 (tt) cc_final: 0.8995 (pp) REVERT: fD 90 TYR cc_start: 0.8867 (m-80) cc_final: 0.8581 (m-80) REVERT: fD 94 TYR cc_start: 0.9038 (m-80) cc_final: 0.8829 (m-80) REVERT: fE 63 ARG cc_start: 0.9275 (mmm-85) cc_final: 0.8963 (mmm-85) REVERT: fE 86 ARG cc_start: 0.8557 (tmm-80) cc_final: 0.7818 (ttp-170) REVERT: fE 93 ARG cc_start: 0.8209 (ttm-80) cc_final: 0.7906 (ttm-80) REVERT: fE 165 TYR cc_start: 0.9203 (m-10) cc_final: 0.8866 (m-80) REVERT: fF 86 ARG cc_start: 0.8928 (ttp-170) cc_final: 0.8722 (ptt-90) outliers start: 336 outliers final: 256 residues processed: 4208 average time/residue: 0.9621 time to fit residues: 6938.2450 Evaluate side-chains 4245 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 3972 time to evaluate : 8.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 40 ILE Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aA residue 122 LEU Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 60 LEU Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 67 VAL Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 17 ARG Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 107 ILE Chi-restraints excluded: chain aG residue 148 ASP Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aH residue 108 ASP Chi-restraints excluded: chain aH residue 109 GLU Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 23 GLU Chi-restraints excluded: chain aI residue 35 GLU Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aI residue 136 MET Chi-restraints excluded: chain aJ residue 2 GLN Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 45 SER Chi-restraints excluded: chain aJ residue 64 ASP Chi-restraints excluded: chain aJ residue 106 ILE Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aK residue 10 VAL Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aK residue 144 LEU Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 99 MET Chi-restraints excluded: chain aL residue 143 LEU Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 13 ARG Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 763 VAL Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 970 VAL Chi-restraints excluded: chain aM residue 1047 PHE Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aP residue 90 TYR Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 10 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain aR residue 167 VAL Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 136 MET Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 27 ILE Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 95 VAL Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 31 VAL Chi-restraints excluded: chain bS residue 83 THR Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bT residue 6 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bU residue 143 LEU Chi-restraints excluded: chain bU residue 161 GLU Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 134 GLN Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 44 LEU Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 117 GLU Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 87 ASP Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 10 VAL Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 40 ILE Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dA residue 122 LEU Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 131 GLN Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dG residue 9 ILE Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 42 SER Chi-restraints excluded: chain dH residue 45 SER Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 35 GLU Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dI residue 131 GLU Chi-restraints excluded: chain dI residue 173 MET Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 43 VAL Chi-restraints excluded: chain dJ residue 45 SER Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 99 MET Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 2 VAL Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 351 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 422 GLN Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 515 THR Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 745 GLN Chi-restraints excluded: chain dM residue 763 VAL Chi-restraints excluded: chain dM residue 840 THR Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 79 ARG Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 167 ASP Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 10 VAL Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 118 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 167 VAL Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 126 ILE Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 122 LEU Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eQ residue 4 VAL Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 61 GLN Chi-restraints excluded: chain eQ residue 126 ILE Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eT residue 6 THR Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eT residue 75 MET Chi-restraints excluded: chain eT residue 164 ILE Chi-restraints excluded: chain eU residue 8 SER Chi-restraints excluded: chain eU residue 13 ASP Chi-restraints excluded: chain eU residue 19 LEU Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 92 LEU Chi-restraints excluded: chain eU residue 100 VAL Chi-restraints excluded: chain eU residue 115 VAL Chi-restraints excluded: chain eU residue 122 LEU Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 112 LEU Chi-restraints excluded: chain eV residue 134 GLN Chi-restraints excluded: chain eW residue 43 THR Chi-restraints excluded: chain eW residue 44 LEU Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 25 GLU Chi-restraints excluded: chain eX residue 60 LEU Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 94 TYR Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1357 optimal weight: 30.0000 chunk 1429 optimal weight: 6.9990 chunk 1304 optimal weight: 1.9990 chunk 1390 optimal weight: 9.9990 chunk 1428 optimal weight: 7.9990 chunk 836 optimal weight: 30.0000 chunk 605 optimal weight: 50.0000 chunk 1091 optimal weight: 5.9990 chunk 426 optimal weight: 0.7980 chunk 1256 optimal weight: 8.9990 chunk 1315 optimal weight: 4.9990 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN ** aM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 370 GLN ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 819 HIS aM 877 ASN ** aM1049 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bO 174 GLN bP 134 GLN ** bQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bQ 58 GLN bR 131 GLN ** bS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bS 58 GLN ** bS 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bT 10 ASN bT 47 ASN bU 29 ASN bV 131 GLN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 54 GLN ** dG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dG 58 GLN ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN ** dK 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 370 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 887 GLN ** dN 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dN 131 GLN ** dO 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eP 134 GLN eQ 29 ASN ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eR 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** eR 131 GLN ** eS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN eU 29 ASN ** eX 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7866 moved from start: 0.4760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 113126 Z= 0.415 Angle : 0.735 14.945 154326 Z= 0.371 Chirality : 0.044 0.406 17828 Planarity : 0.004 0.065 20222 Dihedral : 8.393 88.595 20718 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 14.98 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.32 % Favored : 97.67 % Rotamer: Outliers : 4.33 % Allowed : 28.48 % Favored : 67.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.36 (0.07), residues: 15276 helix: 2.10 (0.05), residues: 12100 sheet: 0.61 (0.53), residues: 100 loop : -0.54 (0.11), residues: 3076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRPeY 36 HIS 0.012 0.002 HISdM1049 PHE 0.048 0.002 PHEeS 60 TYR 0.050 0.002 TYRcE 90 ARG 0.021 0.001 ARGaE 39 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4346 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 3957 time to evaluate : 11.313 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 42 GLN cc_start: 0.8592 (tp40) cc_final: 0.8309 (tm-30) REVERT: aA 48 ARG cc_start: 0.8072 (ptt90) cc_final: 0.7711 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7546 (tmtt) cc_final: 0.7237 (mmmt) REVERT: aA 78 GLU cc_start: 0.8513 (pm20) cc_final: 0.7787 (tm-30) REVERT: aA 79 GLU cc_start: 0.4784 (tp30) cc_final: 0.4509 (tp30) REVERT: aA 118 MET cc_start: 0.9030 (ttp) cc_final: 0.8608 (ttt) REVERT: aB 18 TYR cc_start: 0.7589 (m-80) cc_final: 0.7203 (m-80) REVERT: aB 76 TYR cc_start: 0.8962 (t80) cc_final: 0.8550 (t80) REVERT: aB 87 ASP cc_start: 0.8713 (m-30) cc_final: 0.8161 (m-30) REVERT: aB 116 LYS cc_start: 0.8665 (ptmm) cc_final: 0.8288 (mmmm) REVERT: aB 166 PHE cc_start: 0.8546 (m-80) cc_final: 0.8049 (m-80) REVERT: aB 168 TYR cc_start: 0.8785 (t80) cc_final: 0.8259 (t80) REVERT: aC 49 ARG cc_start: 0.9298 (ptm160) cc_final: 0.9049 (ptt90) REVERT: aC 73 TYR cc_start: 0.8382 (t80) cc_final: 0.7938 (t80) REVERT: aD 18 TYR cc_start: 0.8708 (m-80) cc_final: 0.7655 (m-80) REVERT: aD 99 MET cc_start: 0.8779 (tmm) cc_final: 0.8389 (ppp) REVERT: aD 134 GLN cc_start: 0.9003 (mt0) cc_final: 0.8511 (mp10) REVERT: aD 161 GLU cc_start: 0.8690 (mm-30) cc_final: 0.8264 (mp0) REVERT: aE 30 PHE cc_start: 0.8925 (t80) cc_final: 0.8633 (t80) REVERT: aE 86 ARG cc_start: 0.7126 (tpt-90) cc_final: 0.6877 (mmm160) REVERT: aE 136 MET cc_start: 0.6040 (mmt) cc_final: 0.5762 (tpp) REVERT: aF 24 MET cc_start: 0.6805 (mtp) cc_final: 0.6312 (mtt) REVERT: aF 115 LEU cc_start: 0.9606 (tp) cc_final: 0.9400 (tp) REVERT: aG 23 GLU cc_start: 0.9354 (pm20) cc_final: 0.9114 (pm20) REVERT: aG 57 ASP cc_start: 0.8665 (m-30) cc_final: 0.8366 (m-30) REVERT: aG 76 TYR cc_start: 0.8206 (t80) cc_final: 0.7971 (t80) REVERT: aH 10 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8185 (t0) REVERT: aI 17 ARG cc_start: 0.8648 (ptm160) cc_final: 0.8350 (ptt90) REVERT: aJ 167 ASP cc_start: 0.9265 (m-30) cc_final: 0.9033 (m-30) REVERT: aK 63 ARG cc_start: 0.8917 (OUTLIER) cc_final: 0.8409 (ttm110) REVERT: aK 91 TYR cc_start: 0.9157 (m-80) cc_final: 0.8426 (m-80) REVERT: aK 120 ASN cc_start: 0.8613 (m110) cc_final: 0.8400 (m110) REVERT: aL 10 ASN cc_start: 0.9172 (m-40) cc_final: 0.8805 (m110) REVERT: aL 39 ARG cc_start: 0.9247 (ttm170) cc_final: 0.8921 (mmp80) REVERT: aL 165 TYR cc_start: 0.8635 (m-80) cc_final: 0.8417 (m-10) REVERT: aM 33 ARG cc_start: 0.8088 (ptm160) cc_final: 0.7644 (ptt-90) REVERT: aM 62 ARG cc_start: 0.8671 (mtp-110) cc_final: 0.8398 (mtm-85) REVERT: aM 156 ARG cc_start: 0.9387 (mmm-85) cc_final: 0.8432 (ptt90) REVERT: aM 173 TYR cc_start: 0.9229 (m-10) cc_final: 0.8965 (m-10) REVERT: aM 194 ILE cc_start: 0.8945 (OUTLIER) cc_final: 0.8692 (tt) REVERT: aM 277 MET cc_start: 0.8888 (tpt) cc_final: 0.8469 (tpt) REVERT: aM 355 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.8194 (t80) REVERT: aM 401 GLU cc_start: 0.8910 (mt-10) cc_final: 0.8454 (pm20) REVERT: aM 590 GLU cc_start: 0.9373 (tp30) cc_final: 0.9010 (tp30) REVERT: aM 656 GLN cc_start: 0.8974 (pt0) cc_final: 0.8606 (tt0) REVERT: aM 715 GLU cc_start: 0.8912 (tm-30) cc_final: 0.8623 (tm-30) REVERT: aM 836 GLN cc_start: 0.9291 (tt0) cc_final: 0.9057 (tm-30) REVERT: aM 927 ARG cc_start: 0.8292 (mtm-85) cc_final: 0.7835 (tpt170) REVERT: aM 1080 MET cc_start: 0.7977 (tpt) cc_final: 0.7623 (tpt) REVERT: aN 6 THR cc_start: 0.8232 (m) cc_final: 0.7801 (p) REVERT: aN 10 ASN cc_start: 0.8754 (m-40) cc_final: 0.8381 (m110) REVERT: aN 17 LYS cc_start: 0.8294 (mttm) cc_final: 0.8002 (mtmm) REVERT: aN 54 GLU cc_start: 0.9082 (tp30) cc_final: 0.8583 (tm-30) REVERT: aN 80 ARG cc_start: 0.9122 (mtt90) cc_final: 0.8829 (mtt180) REVERT: aO 23 GLU cc_start: 0.8813 (mp0) cc_final: 0.8460 (mp0) REVERT: aP 24 MET cc_start: 0.8754 (mtm) cc_final: 0.8515 (mtp) REVERT: aP 30 TYR cc_start: 0.9227 (t80) cc_final: 0.9003 (t80) REVERT: aQ 29 ASN cc_start: 0.8476 (m-40) cc_final: 0.8206 (t0) REVERT: aQ 50 ARG cc_start: 0.8008 (ttp80) cc_final: 0.7619 (tpt170) REVERT: aQ 68 SER cc_start: 0.8814 (t) cc_final: 0.8401 (p) REVERT: aR 26 ARG cc_start: 0.8856 (mtt180) cc_final: 0.8424 (mmt-90) REVERT: aR 116 THR cc_start: 0.8972 (m) cc_final: 0.8615 (p) REVERT: bM 17 ARG cc_start: 0.8821 (mtt180) cc_final: 0.8466 (ptt-90) REVERT: bM 58 GLN cc_start: 0.8945 (tt0) cc_final: 0.8338 (tm-30) REVERT: bM 97 TYR cc_start: 0.9258 (m-10) cc_final: 0.9029 (m-10) REVERT: bM 138 ASN cc_start: 0.9395 (m-40) cc_final: 0.9154 (t0) REVERT: bM 147 GLU cc_start: 0.8224 (pm20) cc_final: 0.7986 (pm20) REVERT: bN 24 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8471 (mpp) REVERT: bN 30 TYR cc_start: 0.8590 (t80) cc_final: 0.7875 (t80) REVERT: bN 45 SER cc_start: 0.9138 (t) cc_final: 0.8907 (m) REVERT: bN 58 LYS cc_start: 0.8214 (tttm) cc_final: 0.7599 (mmtt) REVERT: bN 99 MET cc_start: 0.9293 (ttp) cc_final: 0.8988 (ttm) REVERT: bN 117 GLU cc_start: 0.8317 (mt-10) cc_final: 0.7945 (mm-30) REVERT: bN 134 GLN cc_start: 0.8846 (OUTLIER) cc_final: 0.8339 (mt0) REVERT: bN 162 MET cc_start: 0.8315 (mmm) cc_final: 0.8071 (mmm) REVERT: bN 165 TYR cc_start: 0.8858 (m-80) cc_final: 0.8306 (m-10) REVERT: bP 67 ARG cc_start: 0.8874 (mtm180) cc_final: 0.8376 (mtt-85) REVERT: bP 161 GLU cc_start: 0.8378 (mm-30) cc_final: 0.7752 (mt-10) REVERT: bQ 7 LYS cc_start: 0.8560 (mttm) cc_final: 0.8315 (tmtt) REVERT: bQ 30 PHE cc_start: 0.8943 (t80) cc_final: 0.8734 (t80) REVERT: bQ 60 PHE cc_start: 0.8933 (m-80) cc_final: 0.8709 (m-80) REVERT: bQ 79 GLU cc_start: 0.9078 (pt0) cc_final: 0.8569 (tt0) REVERT: bR 8 VAL cc_start: 0.9457 (t) cc_final: 0.9148 (p) REVERT: bR 24 MET cc_start: 0.9509 (mmt) cc_final: 0.9129 (mmt) REVERT: bR 25 GLU cc_start: 0.9568 (OUTLIER) cc_final: 0.9217 (pt0) REVERT: bR 28 LYS cc_start: 0.9387 (pptt) cc_final: 0.9140 (ptpt) REVERT: bR 30 TYR cc_start: 0.8552 (t80) cc_final: 0.8298 (t80) REVERT: bR 167 ASP cc_start: 0.9262 (m-30) cc_final: 0.8930 (m-30) REVERT: bS 63 ARG cc_start: 0.8752 (mmm160) cc_final: 0.8324 (mmm160) REVERT: bT 75 MET cc_start: 0.8487 (tpp) cc_final: 0.8255 (tpp) REVERT: bT 134 GLN cc_start: 0.9440 (mm-40) cc_final: 0.9214 (tm-30) REVERT: bT 162 MET cc_start: 0.9238 (mmm) cc_final: 0.8820 (mmm) REVERT: bU 17 ARG cc_start: 0.7153 (ptm160) cc_final: 0.6588 (ptm-80) REVERT: bU 76 TYR cc_start: 0.8715 (t80) cc_final: 0.8167 (t80) REVERT: bU 97 TYR cc_start: 0.7593 (m-10) cc_final: 0.7290 (m-10) REVERT: bV 25 GLU cc_start: 0.9420 (mm-30) cc_final: 0.9178 (mm-30) REVERT: bV 50 ASN cc_start: 0.8792 (t0) cc_final: 0.8445 (t0) REVERT: bV 137 LYS cc_start: 0.9435 (OUTLIER) cc_final: 0.9037 (ptpp) REVERT: bV 165 TYR cc_start: 0.7834 (m-80) cc_final: 0.7374 (m-80) REVERT: bW 17 ARG cc_start: 0.8809 (ptt90) cc_final: 0.8467 (ppt90) REVERT: bW 25 ASP cc_start: 0.9380 (m-30) cc_final: 0.9060 (m-30) REVERT: bX 87 ASP cc_start: 0.9013 (OUTLIER) cc_final: 0.8722 (m-30) REVERT: bX 93 ARG cc_start: 0.8117 (ttp80) cc_final: 0.7731 (ttp80) REVERT: bX 103 ASP cc_start: 0.8886 (t70) cc_final: 0.8620 (t0) REVERT: bX 167 ASP cc_start: 0.9511 (m-30) cc_final: 0.9140 (p0) REVERT: bY 7 THR cc_start: 0.8187 (m) cc_final: 0.7964 (p) REVERT: bY 33 TYR cc_start: 0.7895 (t80) cc_final: 0.7369 (t80) REVERT: bY 40 GLN cc_start: 0.9509 (tp40) cc_final: 0.9088 (tp40) REVERT: bY 52 LYS cc_start: 0.8250 (ttmt) cc_final: 0.7803 (ttpt) REVERT: cC 36 ARG cc_start: 0.9112 (ttp-110) cc_final: 0.8546 (tpt90) REVERT: cC 37 ARG cc_start: 0.8643 (ttm110) cc_final: 0.8242 (ttm110) REVERT: cC 42 GLN cc_start: 0.9563 (tp40) cc_final: 0.9165 (tp-100) REVERT: cD 65 ILE cc_start: 0.8920 (mt) cc_final: 0.8703 (mt) REVERT: cD 90 TYR cc_start: 0.9083 (m-80) cc_final: 0.8735 (m-80) REVERT: cF 24 MET cc_start: 0.9252 (ttt) cc_final: 0.9002 (tpt) REVERT: cF 39 ARG cc_start: 0.9511 (mmm160) cc_final: 0.9243 (mmp80) REVERT: cF 86 ARG cc_start: 0.8992 (ttp-170) cc_final: 0.8716 (ptt-90) REVERT: dA 39 ARG cc_start: 0.8685 (ttm170) cc_final: 0.8259 (mmt180) REVERT: dA 42 GLN cc_start: 0.8516 (tp-100) cc_final: 0.8258 (tm-30) REVERT: dA 48 ARG cc_start: 0.8078 (ptt90) cc_final: 0.7716 (ptm-80) REVERT: dA 53 LYS cc_start: 0.7665 (tmtt) cc_final: 0.7309 (mmmt) REVERT: dA 78 GLU cc_start: 0.8181 (tt0) cc_final: 0.7980 (pm20) REVERT: dA 118 MET cc_start: 0.9020 (ttp) cc_final: 0.8628 (ttt) REVERT: dA 166 PHE cc_start: 0.8587 (m-80) cc_final: 0.8386 (m-10) REVERT: dB 2 GLN cc_start: 0.7849 (tt0) cc_final: 0.7329 (tm-30) REVERT: dB 18 TYR cc_start: 0.7764 (m-80) cc_final: 0.7184 (m-80) REVERT: dB 87 ASP cc_start: 0.8703 (m-30) cc_final: 0.8502 (m-30) REVERT: dB 168 TYR cc_start: 0.8926 (t80) cc_final: 0.8612 (t80) REVERT: dB 173 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8655 (pp) REVERT: dC 49 ARG cc_start: 0.9249 (ptt180) cc_final: 0.9035 (ptt-90) REVERT: dC 73 TYR cc_start: 0.7930 (t80) cc_final: 0.7617 (t80) REVERT: dD 3 ASP cc_start: 0.4724 (OUTLIER) cc_final: 0.4381 (p0) REVERT: dD 37 ARG cc_start: 0.7682 (mtt90) cc_final: 0.7428 (mtm110) REVERT: dD 133 ILE cc_start: 0.9154 (mt) cc_final: 0.8837 (pt) REVERT: dE 54 GLN cc_start: 0.7514 (pp30) cc_final: 0.7313 (pp30) REVERT: dE 86 ARG cc_start: 0.8236 (mmm160) cc_final: 0.7922 (tpt-90) REVERT: dE 136 MET cc_start: 0.6885 (mmt) cc_final: 0.6528 (tpp) REVERT: dE 144 LEU cc_start: 0.6579 (tp) cc_final: 0.6243 (tt) REVERT: dF 20 ASP cc_start: 0.8609 (t70) cc_final: 0.7736 (p0) REVERT: dF 91 TYR cc_start: 0.9082 (m-80) cc_final: 0.8697 (m-80) REVERT: dF 147 ASP cc_start: 0.9291 (OUTLIER) cc_final: 0.8929 (p0) REVERT: dG 57 ASP cc_start: 0.8684 (m-30) cc_final: 0.8380 (m-30) REVERT: dG 61 GLN cc_start: 0.9548 (tt0) cc_final: 0.9242 (tm-30) REVERT: dG 92 LEU cc_start: 0.9449 (tp) cc_final: 0.9137 (tt) REVERT: dG 115 VAL cc_start: 0.9022 (m) cc_final: 0.8647 (p) REVERT: dG 161 GLU cc_start: 0.8947 (mp0) cc_final: 0.8561 (mp0) REVERT: dH 10 ASN cc_start: 0.8621 (OUTLIER) cc_final: 0.8236 (t0) REVERT: dI 17 ARG cc_start: 0.8614 (ptm160) cc_final: 0.8292 (ptt90) REVERT: dJ 10 ASN cc_start: 0.8969 (m-40) cc_final: 0.8582 (t0) REVERT: dK 63 ARG cc_start: 0.9035 (mmm160) cc_final: 0.8731 (ttm110) REVERT: dK 91 TYR cc_start: 0.9245 (m-80) cc_final: 0.8554 (m-80) REVERT: dK 120 ASN cc_start: 0.8704 (m-40) cc_final: 0.8480 (m110) REVERT: dL 10 ASN cc_start: 0.9245 (m-40) cc_final: 0.8873 (m110) REVERT: dL 20 ASP cc_start: 0.8678 (t0) cc_final: 0.8039 (p0) REVERT: dL 150 LYS cc_start: 0.8125 (pttt) cc_final: 0.7764 (mttt) REVERT: dL 165 TYR cc_start: 0.8696 (m-80) cc_final: 0.8372 (m-10) REVERT: dM 33 ARG cc_start: 0.8198 (ptm160) cc_final: 0.7785 (ptt-90) REVERT: dM 62 ARG cc_start: 0.8950 (mtm110) cc_final: 0.8734 (mtm-85) REVERT: dM 156 ARG cc_start: 0.9412 (mmm-85) cc_final: 0.8473 (ptt90) REVERT: dM 194 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8677 (tt) REVERT: dM 275 PHE cc_start: 0.8901 (m-80) cc_final: 0.8586 (m-80) REVERT: dM 316 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8472 (mptt) REVERT: dM 355 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.8171 (t80) REVERT: dM 401 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8314 (pm20) REVERT: dM 590 GLU cc_start: 0.9407 (tp30) cc_final: 0.9072 (tp30) REVERT: dM 698 GLU cc_start: 0.7550 (mm-30) cc_final: 0.6742 (pt0) REVERT: dM 715 GLU cc_start: 0.8911 (tm-30) cc_final: 0.8630 (tm-30) REVERT: dM 836 GLN cc_start: 0.9299 (tm-30) cc_final: 0.9023 (tm-30) REVERT: dM 927 ARG cc_start: 0.8306 (mtm-85) cc_final: 0.7848 (tpt170) REVERT: dN 6 THR cc_start: 0.8188 (m) cc_final: 0.7729 (p) REVERT: dN 10 ASN cc_start: 0.8763 (m-40) cc_final: 0.8348 (m110) REVERT: dN 54 GLU cc_start: 0.9045 (tp30) cc_final: 0.8552 (tp30) REVERT: dN 75 MET cc_start: 0.9380 (mmm) cc_final: 0.8844 (mmm) REVERT: dN 80 ARG cc_start: 0.9098 (mtt90) cc_final: 0.8810 (mtt180) REVERT: dN 162 MET cc_start: 0.8875 (mmm) cc_final: 0.8643 (mmm) REVERT: dO 60 PHE cc_start: 0.9226 (m-80) cc_final: 0.8864 (m-80) REVERT: dO 79 GLU cc_start: 0.8094 (mp0) cc_final: 0.7773 (pp20) REVERT: dP 30 TYR cc_start: 0.9266 (t80) cc_final: 0.8986 (t80) REVERT: dQ 29 ASN cc_start: 0.8532 (m-40) cc_final: 0.8213 (t0) REVERT: dQ 50 ARG cc_start: 0.8180 (ttp80) cc_final: 0.7638 (tpt90) REVERT: dQ 68 SER cc_start: 0.8895 (t) cc_final: 0.8411 (p) REVERT: dR 26 ARG cc_start: 0.8900 (mtt180) cc_final: 0.8432 (mmt-90) REVERT: dR 116 THR cc_start: 0.8921 (m) cc_final: 0.8529 (p) REVERT: eM 122 LEU cc_start: 0.9257 (mt) cc_final: 0.8996 (mt) REVERT: eN 24 MET cc_start: 0.8834 (mmm) cc_final: 0.8496 (mmm) REVERT: eN 58 LYS cc_start: 0.8284 (tttm) cc_final: 0.7700 (mmtt) REVERT: eN 99 MET cc_start: 0.9368 (ttp) cc_final: 0.9141 (ttm) REVERT: eN 117 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7976 (mm-30) REVERT: eN 134 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8306 (mt0) REVERT: eN 165 TYR cc_start: 0.8923 (m-80) cc_final: 0.8343 (m-10) REVERT: eO 122 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8459 (mm) REVERT: eO 161 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7817 (tm-30) REVERT: eP 19 LEU cc_start: 0.8427 (mt) cc_final: 0.8189 (mt) REVERT: eP 67 ARG cc_start: 0.8817 (mtm180) cc_final: 0.8241 (mtt-85) REVERT: eQ 30 PHE cc_start: 0.9115 (t80) cc_final: 0.8842 (t80) REVERT: eQ 37 ARG cc_start: 0.8736 (mtt-85) cc_final: 0.8480 (mtp-110) REVERT: eQ 53 LYS cc_start: 0.8740 (tptt) cc_final: 0.8446 (tptp) REVERT: eQ 54 GLN cc_start: 0.9302 (pp30) cc_final: 0.9000 (tp-100) REVERT: eQ 79 GLU cc_start: 0.9090 (pt0) cc_final: 0.8580 (tt0) REVERT: eQ 116 ARG cc_start: 0.8189 (mtp180) cc_final: 0.7873 (mtp180) REVERT: eQ 117 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.8630 (mp0) REVERT: eR 8 VAL cc_start: 0.9488 (t) cc_final: 0.9195 (p) REVERT: eR 17 LYS cc_start: 0.8887 (mtmm) cc_final: 0.8547 (mtmm) REVERT: eR 18 TYR cc_start: 0.8234 (m-80) cc_final: 0.8032 (m-80) REVERT: eR 24 MET cc_start: 0.9243 (mmm) cc_final: 0.8779 (mpp) REVERT: eR 28 LYS cc_start: 0.9377 (pptt) cc_final: 0.9135 (ptpt) REVERT: eR 63 SER cc_start: 0.9061 (p) cc_final: 0.8607 (p) REVERT: eR 67 ARG cc_start: 0.8988 (mtm-85) cc_final: 0.8439 (mtm-85) REVERT: eR 81 TYR cc_start: 0.9094 (t80) cc_final: 0.8767 (t80) REVERT: eR 165 TYR cc_start: 0.9012 (m-80) cc_final: 0.8750 (m-10) REVERT: eS 24 LEU cc_start: 0.9261 (mt) cc_final: 0.8972 (mt) REVERT: eS 36 ARG cc_start: 0.8755 (mtm110) cc_final: 0.8254 (tmm-80) REVERT: eS 86 ARG cc_start: 0.9121 (ttm170) cc_final: 0.8558 (mpt180) REVERT: eT 37 ARG cc_start: 0.7961 (mtp85) cc_final: 0.7681 (mtp85) REVERT: eT 134 GLN cc_start: 0.9454 (mm-40) cc_final: 0.9088 (tm-30) REVERT: eT 162 MET cc_start: 0.9234 (mmm) cc_final: 0.8727 (mmm) REVERT: eT 165 TYR cc_start: 0.8511 (m-10) cc_final: 0.8152 (m-10) REVERT: eU 17 ARG cc_start: 0.7365 (ptm160) cc_final: 0.6908 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8757 (t80) cc_final: 0.8214 (t80) REVERT: eV 35 GLU cc_start: 0.6453 (tm-30) cc_final: 0.6225 (tm-30) REVERT: eV 37 ARG cc_start: 0.8728 (mtp85) cc_final: 0.8332 (mtp85) REVERT: eV 50 ASN cc_start: 0.8792 (t0) cc_final: 0.8517 (t0) REVERT: eV 99 MET cc_start: 0.9290 (tmm) cc_final: 0.8663 (tmm) REVERT: eV 115 LEU cc_start: 0.8987 (tt) cc_final: 0.8668 (tp) REVERT: eV 120 ASN cc_start: 0.9594 (m-40) cc_final: 0.9362 (m110) REVERT: eV 137 LYS cc_start: 0.9253 (ptpp) cc_final: 0.8895 (ptpp) REVERT: eV 165 TYR cc_start: 0.8716 (m-80) cc_final: 0.8328 (m-80) REVERT: eW 25 ASP cc_start: 0.9292 (m-30) cc_final: 0.8996 (m-30) REVERT: eW 124 THR cc_start: 0.6566 (m) cc_final: 0.6354 (m) REVERT: eX 12 SER cc_start: 0.8827 (m) cc_final: 0.8467 (t) REVERT: eX 99 MET cc_start: 0.9165 (tmm) cc_final: 0.8895 (tmm) REVERT: eX 162 MET cc_start: 0.7417 (tmm) cc_final: 0.7156 (tmm) REVERT: eX 168 TYR cc_start: 0.9025 (t80) cc_final: 0.8734 (t80) REVERT: eX 170 CYS cc_start: 0.9161 (m) cc_final: 0.8762 (m) REVERT: eY 33 TYR cc_start: 0.7876 (t80) cc_final: 0.7385 (t80) REVERT: eY 35 ASN cc_start: 0.8959 (m-40) cc_final: 0.8689 (m-40) REVERT: eY 36 TRP cc_start: 0.8837 (t-100) cc_final: 0.8459 (t-100) REVERT: eY 52 LYS cc_start: 0.8615 (ttpt) cc_final: 0.8388 (ttpp) REVERT: fC 38 LEU cc_start: 0.9241 (tt) cc_final: 0.8989 (pp) REVERT: fD 90 TYR cc_start: 0.8940 (m-80) cc_final: 0.8594 (m-80) REVERT: fE 86 ARG cc_start: 0.8724 (tmm-80) cc_final: 0.8129 (ttp-170) REVERT: fE 90 TYR cc_start: 0.8623 (m-80) cc_final: 0.8162 (m-80) REVERT: fE 165 TYR cc_start: 0.9244 (m-10) cc_final: 0.8916 (m-80) REVERT: fF 86 ARG cc_start: 0.8963 (ttp-170) cc_final: 0.8674 (ptt-90) outliers start: 389 outliers final: 307 residues processed: 4094 average time/residue: 0.9760 time to fit residues: 6862.1691 Evaluate side-chains 4209 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 3883 time to evaluate : 8.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 44 LEU Chi-restraints excluded: chain aA residue 100 VAL Chi-restraints excluded: chain aA residue 122 LEU Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aD residue 169 ILE Chi-restraints excluded: chain aE residue 67 VAL Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 66 THR Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 6 THR Chi-restraints excluded: chain aG residue 38 LEU Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 105 THR Chi-restraints excluded: chain aG residue 107 ILE Chi-restraints excluded: chain aG residue 148 ASP Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 75 MET Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aH residue 108 ASP Chi-restraints excluded: chain aH residue 109 GLU Chi-restraints excluded: chain aI residue 5 VAL Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 23 GLU Chi-restraints excluded: chain aI residue 35 GLU Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aI residue 136 MET Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 45 SER Chi-restraints excluded: chain aJ residue 64 ASP Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aJ residue 129 THR Chi-restraints excluded: chain aJ residue 147 ASP Chi-restraints excluded: chain aK residue 10 VAL Chi-restraints excluded: chain aK residue 63 ARG Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aK residue 143 LEU Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 14 VAL Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 99 MET Chi-restraints excluded: chain aL residue 143 LEU Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 26 ILE Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 633 MET Chi-restraints excluded: chain aM residue 649 VAL Chi-restraints excluded: chain aM residue 653 ILE Chi-restraints excluded: chain aM residue 718 ILE Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 763 VAL Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 937 ILE Chi-restraints excluded: chain aM residue 970 VAL Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 103 ASP Chi-restraints excluded: chain aN residue 111 VAL Chi-restraints excluded: chain aO residue 47 ASN Chi-restraints excluded: chain aO residue 51 ILE Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aP residue 144 VAL Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 10 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aQ residue 80 MET Chi-restraints excluded: chain aR residue 119 SER Chi-restraints excluded: chain aR residue 167 VAL Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 66 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bM residue 112 LEU Chi-restraints excluded: chain bN residue 21 THR Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 109 GLU Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bN residue 143 LEU Chi-restraints excluded: chain bO residue 6 THR Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 100 VAL Chi-restraints excluded: chain bO residue 136 MET Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bP residue 45 SER Chi-restraints excluded: chain bP residue 56 VAL Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 58 GLN Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 36 LEU Chi-restraints excluded: chain bR residue 56 VAL Chi-restraints excluded: chain bR residue 61 LEU Chi-restraints excluded: chain bR residue 63 SER Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bR residue 85 ILE Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 31 VAL Chi-restraints excluded: chain bS residue 83 THR Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bS residue 107 ILE Chi-restraints excluded: chain bT residue 3 ASP Chi-restraints excluded: chain bT residue 6 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 8 SER Chi-restraints excluded: chain bU residue 13 ASP Chi-restraints excluded: chain bU residue 99 ILE Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bV residue 13 ASP Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 134 GLN Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 27 ILE Chi-restraints excluded: chain bW residue 44 LEU Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 87 ASP Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain bX residue 133 ILE Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 10 VAL Chi-restraints excluded: chain cD residue 100 LEU Chi-restraints excluded: chain cD residue 122 LEU Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 44 LEU Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dA residue 122 LEU Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 131 GLN Chi-restraints excluded: chain dF residue 147 ASP Chi-restraints excluded: chain dG residue 3 SER Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dG residue 9 ILE Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 13 ASP Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 45 SER Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 35 GLU Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dI residue 164 SER Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 43 VAL Chi-restraints excluded: chain dJ residue 45 SER Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 99 MET Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dJ residue 129 THR Chi-restraints excluded: chain dK residue 10 VAL Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 42 SER Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 26 ILE Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 290 VAL Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 351 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 687 THR Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 745 GLN Chi-restraints excluded: chain dM residue 840 THR Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 88 LEU Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 121 SER Chi-restraints excluded: chain dN residue 167 ASP Chi-restraints excluded: chain dO residue 68 SER Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dP residue 144 VAL Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 10 VAL Chi-restraints excluded: chain dQ residue 27 ILE Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 94 LEU Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 7 THR Chi-restraints excluded: chain dR residue 33 SER Chi-restraints excluded: chain dR residue 66 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 167 VAL Chi-restraints excluded: chain eM residue 6 THR Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 20 ASP Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 143 LEU Chi-restraints excluded: chain eN residue 171 SER Chi-restraints excluded: chain eO residue 6 THR Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 122 LEU Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eO residue 169 VAL Chi-restraints excluded: chain eP residue 45 SER Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eP residue 164 ILE Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 29 ASN Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 44 LEU Chi-restraints excluded: chain eQ residue 61 GLN Chi-restraints excluded: chain eQ residue 117 GLU Chi-restraints excluded: chain eQ residue 126 ILE Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eR residue 36 LEU Chi-restraints excluded: chain eR residue 66 THR Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 31 VAL Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eT residue 3 ASP Chi-restraints excluded: chain eT residue 6 THR Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eT residue 164 ILE Chi-restraints excluded: chain eU residue 8 SER Chi-restraints excluded: chain eU residue 13 ASP Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 100 VAL Chi-restraints excluded: chain eU residue 115 VAL Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 100 LEU Chi-restraints excluded: chain eV residue 134 GLN Chi-restraints excluded: chain eW residue 43 THR Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 105 THR Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 60 LEU Chi-restraints excluded: chain eX residue 66 THR Chi-restraints excluded: chain eX residue 122 LEU Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 7 THR Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 94 TYR Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 1385 optimal weight: 8.9990 chunk 913 optimal weight: 0.9980 chunk 1470 optimal weight: 6.9990 chunk 897 optimal weight: 0.9990 chunk 697 optimal weight: 8.9990 chunk 1022 optimal weight: 0.1980 chunk 1542 optimal weight: 9.9990 chunk 1419 optimal weight: 4.9990 chunk 1228 optimal weight: 0.7980 chunk 127 optimal weight: 3.9990 chunk 948 optimal weight: 0.9980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN aC 117 ASN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 2 GLN ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN aM 181 ASN ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 370 GLN ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM1049 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bM 54 GLN bP 134 GLN bQ 29 ASN bQ 54 GLN ** bS 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bS 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bT 10 ASN bU 29 ASN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN dF 134 GLN ** dG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dJ 50 ASN ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 447 GLN ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dN 131 GLN ** eM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eP 134 GLN ** eQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eQ 58 GLN ** eR 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** eR 120 ASN ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN ** eW 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** fF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.4961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.097 113126 Z= 0.201 Angle : 0.687 15.180 154326 Z= 0.343 Chirality : 0.041 0.365 17828 Planarity : 0.004 0.048 20222 Dihedral : 8.319 87.145 20718 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.64 % Favored : 98.34 % Rotamer: Outliers : 3.34 % Allowed : 29.74 % Favored : 66.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.45 (0.07), residues: 15276 helix: 2.15 (0.05), residues: 12104 sheet: 0.65 (0.54), residues: 100 loop : -0.49 (0.11), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPeY 36 HIS 0.013 0.001 HISdM1049 PHE 0.050 0.002 PHEbS 60 TYR 0.049 0.001 TYRcE 90 ARG 0.015 0.001 ARGaE 39 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30552 Ramachandran restraints generated. 15276 Oldfield, 0 Emsley, 15276 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4311 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 4011 time to evaluate : 8.773 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: aA 48 ARG cc_start: 0.7913 (ptt90) cc_final: 0.7629 (ptm-80) REVERT: aA 53 LYS cc_start: 0.7408 (tmtt) cc_final: 0.7097 (mmmt) REVERT: aA 78 GLU cc_start: 0.8494 (pm20) cc_final: 0.7854 (tm-30) REVERT: aA 79 GLU cc_start: 0.4780 (tp30) cc_final: 0.4538 (tp30) REVERT: aB 76 TYR cc_start: 0.8917 (t80) cc_final: 0.8531 (t80) REVERT: aB 87 ASP cc_start: 0.8708 (m-30) cc_final: 0.8192 (m-30) REVERT: aB 166 PHE cc_start: 0.8464 (m-80) cc_final: 0.8033 (m-80) REVERT: aB 168 TYR cc_start: 0.8821 (t80) cc_final: 0.8221 (t80) REVERT: aC 49 ARG cc_start: 0.9272 (ptm160) cc_final: 0.9026 (ptt90) REVERT: aC 73 TYR cc_start: 0.8531 (t80) cc_final: 0.8216 (t80) REVERT: aD 18 TYR cc_start: 0.8775 (m-80) cc_final: 0.7574 (m-10) REVERT: aD 65 ILE cc_start: 0.7536 (OUTLIER) cc_final: 0.7230 (tp) REVERT: aD 99 MET cc_start: 0.8800 (tmm) cc_final: 0.8437 (ppp) REVERT: aD 161 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8311 (mp0) REVERT: aD 173 LEU cc_start: 0.8038 (mp) cc_final: 0.7825 (pp) REVERT: aE 30 PHE cc_start: 0.8936 (t80) cc_final: 0.8649 (t80) REVERT: aE 86 ARG cc_start: 0.7027 (tpt-90) cc_final: 0.6776 (mmm160) REVERT: aE 136 MET cc_start: 0.5989 (mmt) cc_final: 0.5714 (tpp) REVERT: aF 24 MET cc_start: 0.6803 (mtp) cc_final: 0.6303 (mtt) REVERT: aG 57 ASP cc_start: 0.8657 (m-30) cc_final: 0.8342 (m-30) REVERT: aG 115 VAL cc_start: 0.8991 (m) cc_final: 0.8727 (p) REVERT: aG 137 LYS cc_start: 0.8348 (ttpp) cc_final: 0.7958 (tttt) REVERT: aH 10 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8183 (t0) REVERT: aI 17 ARG cc_start: 0.8592 (ptm160) cc_final: 0.8332 (ptt90) REVERT: aJ 167 ASP cc_start: 0.9172 (m-30) cc_final: 0.8934 (m-30) REVERT: aK 63 ARG cc_start: 0.8852 (mmm160) cc_final: 0.8366 (ttm110) REVERT: aK 87 ASP cc_start: 0.8779 (m-30) cc_final: 0.8284 (m-30) REVERT: aK 91 TYR cc_start: 0.9115 (m-80) cc_final: 0.8378 (m-80) REVERT: aK 120 ASN cc_start: 0.8503 (m110) cc_final: 0.8285 (m110) REVERT: aL 10 ASN cc_start: 0.9060 (m-40) cc_final: 0.8787 (m110) REVERT: aL 24 MET cc_start: 0.8774 (mmt) cc_final: 0.8207 (mmm) REVERT: aL 30 TYR cc_start: 0.8620 (t80) cc_final: 0.8409 (t80) REVERT: aL 39 ARG cc_start: 0.9290 (ttm170) cc_final: 0.8967 (mmp80) REVERT: aL 165 TYR cc_start: 0.8410 (m-80) cc_final: 0.7759 (m-80) REVERT: aM 33 ARG cc_start: 0.8018 (ptm160) cc_final: 0.7651 (ptt-90) REVERT: aM 62 ARG cc_start: 0.8652 (mtp-110) cc_final: 0.8378 (mtm-85) REVERT: aM 156 ARG cc_start: 0.9359 (mmm-85) cc_final: 0.8333 (ptt-90) REVERT: aM 173 TYR cc_start: 0.9110 (m-10) cc_final: 0.8845 (m-10) REVERT: aM 194 ILE cc_start: 0.8938 (OUTLIER) cc_final: 0.8695 (tt) REVERT: aM 277 MET cc_start: 0.8777 (tpt) cc_final: 0.8301 (tpt) REVERT: aM 355 PHE cc_start: 0.9309 (OUTLIER) cc_final: 0.8222 (t80) REVERT: aM 401 GLU cc_start: 0.8937 (mt-10) cc_final: 0.8534 (pm20) REVERT: aM 415 GLU cc_start: 0.8516 (pt0) cc_final: 0.8300 (pt0) REVERT: aM 590 GLU cc_start: 0.9310 (tp30) cc_final: 0.8920 (tp30) REVERT: aM 723 ASN cc_start: 0.8036 (t0) cc_final: 0.7665 (t0) REVERT: aM 800 GLN cc_start: 0.8896 (tm-30) cc_final: 0.8663 (tm-30) REVERT: aM 881 THR cc_start: 0.9435 (m) cc_final: 0.9058 (p) REVERT: aM 927 ARG cc_start: 0.8260 (mtm-85) cc_final: 0.7846 (tpt170) REVERT: aM 1080 MET cc_start: 0.8096 (tpt) cc_final: 0.7720 (tpt) REVERT: aN 6 THR cc_start: 0.8277 (m) cc_final: 0.7874 (p) REVERT: aN 10 ASN cc_start: 0.8753 (m-40) cc_final: 0.8400 (m110) REVERT: aN 54 GLU cc_start: 0.9069 (tp30) cc_final: 0.8583 (tm-30) REVERT: aN 61 LEU cc_start: 0.9334 (mt) cc_final: 0.9048 (mm) REVERT: aN 119 TYR cc_start: 0.8770 (m-10) cc_final: 0.8557 (m-10) REVERT: aO 23 GLU cc_start: 0.8813 (mp0) cc_final: 0.8501 (mp0) REVERT: aP 24 MET cc_start: 0.8557 (mtm) cc_final: 0.8314 (mtp) REVERT: aP 30 TYR cc_start: 0.9225 (t80) cc_final: 0.8979 (t80) REVERT: aQ 11 ASN cc_start: 0.8830 (m-40) cc_final: 0.8475 (t0) REVERT: aQ 29 ASN cc_start: 0.8419 (m-40) cc_final: 0.8102 (t0) REVERT: aQ 38 LEU cc_start: 0.9118 (mt) cc_final: 0.8855 (mt) REVERT: aQ 50 ARG cc_start: 0.8067 (ttp80) cc_final: 0.7584 (tpt170) REVERT: aQ 68 SER cc_start: 0.8828 (t) cc_final: 0.8353 (p) REVERT: aR 26 ARG cc_start: 0.8703 (mtt180) cc_final: 0.8322 (mmt-90) REVERT: aR 116 THR cc_start: 0.8845 (m) cc_final: 0.8380 (p) REVERT: bM 17 ARG cc_start: 0.8778 (mtt180) cc_final: 0.8482 (ptt-90) REVERT: bM 58 GLN cc_start: 0.8914 (tt0) cc_final: 0.8285 (tm-30) REVERT: bM 138 ASN cc_start: 0.9458 (m-40) cc_final: 0.9199 (t0) REVERT: bN 24 MET cc_start: 0.9029 (OUTLIER) cc_final: 0.8643 (mpp) REVERT: bN 30 TYR cc_start: 0.8403 (t80) cc_final: 0.7725 (t80) REVERT: bN 45 SER cc_start: 0.9142 (t) cc_final: 0.8729 (m) REVERT: bN 58 LYS cc_start: 0.8074 (tttm) cc_final: 0.7495 (mmtt) REVERT: bN 90 TYR cc_start: 0.8798 (m-10) cc_final: 0.8431 (m-10) REVERT: bN 99 MET cc_start: 0.9253 (ttp) cc_final: 0.8835 (ttm) REVERT: bN 117 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7856 (mp0) REVERT: bN 134 GLN cc_start: 0.8752 (OUTLIER) cc_final: 0.8382 (mt0) REVERT: bN 162 MET cc_start: 0.8332 (mmm) cc_final: 0.8083 (mmm) REVERT: bP 67 ARG cc_start: 0.8860 (mtm180) cc_final: 0.8339 (mtt-85) REVERT: bP 161 GLU cc_start: 0.8371 (mm-30) cc_final: 0.7702 (mt-10) REVERT: bQ 23 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8471 (mt-10) REVERT: bQ 30 PHE cc_start: 0.8893 (t80) cc_final: 0.8684 (t80) REVERT: bQ 37 ARG cc_start: 0.8634 (mtt-85) cc_final: 0.8309 (mtt-85) REVERT: bQ 79 GLU cc_start: 0.8945 (pt0) cc_final: 0.8477 (tt0) REVERT: bQ 116 ARG cc_start: 0.8420 (mtm180) cc_final: 0.8063 (mtp85) REVERT: bR 8 VAL cc_start: 0.9441 (t) cc_final: 0.9131 (p) REVERT: bR 24 MET cc_start: 0.9459 (mmt) cc_final: 0.8865 (mtt) REVERT: bR 25 GLU cc_start: 0.9548 (OUTLIER) cc_final: 0.9256 (pt0) REVERT: bR 28 LYS cc_start: 0.9361 (pptt) cc_final: 0.9107 (ptpt) REVERT: bS 134 ARG cc_start: 0.9010 (ttp80) cc_final: 0.8509 (ptt-90) REVERT: bT 10 ASN cc_start: 0.8846 (OUTLIER) cc_final: 0.8561 (t0) REVERT: bT 80 ARG cc_start: 0.8329 (mtp85) cc_final: 0.7763 (mtm180) REVERT: bT 162 MET cc_start: 0.9196 (mmm) cc_final: 0.8737 (mmm) REVERT: bU 17 ARG cc_start: 0.7112 (ptm160) cc_final: 0.6571 (ptm-80) REVERT: bU 60 PHE cc_start: 0.8980 (m-80) cc_final: 0.8760 (m-80) REVERT: bU 76 TYR cc_start: 0.8661 (t80) cc_final: 0.8248 (t80) REVERT: bU 86 ARG cc_start: 0.8197 (ttp-110) cc_final: 0.7717 (ptt90) REVERT: bU 97 TYR cc_start: 0.7566 (m-10) cc_final: 0.7229 (m-10) REVERT: bV 25 GLU cc_start: 0.9430 (mm-30) cc_final: 0.9178 (mm-30) REVERT: bV 50 ASN cc_start: 0.8761 (t0) cc_final: 0.8425 (t0) REVERT: bV 115 LEU cc_start: 0.8889 (tt) cc_final: 0.8604 (tp) REVERT: bV 137 LYS cc_start: 0.9428 (OUTLIER) cc_final: 0.9075 (ptpp) REVERT: bV 165 TYR cc_start: 0.7816 (m-80) cc_final: 0.7425 (m-80) REVERT: bW 17 ARG cc_start: 0.8823 (ptt90) cc_final: 0.8562 (ppt90) REVERT: bW 25 ASP cc_start: 0.9318 (m-30) cc_final: 0.8988 (m-30) REVERT: bW 53 LYS cc_start: 0.8697 (mmtm) cc_final: 0.8496 (mmtm) REVERT: bW 86 ARG cc_start: 0.8290 (tmm-80) cc_final: 0.7774 (tmm-80) REVERT: bW 136 MET cc_start: 0.8231 (mmp) cc_final: 0.7599 (mmt) REVERT: bX 87 ASP cc_start: 0.8884 (OUTLIER) cc_final: 0.8542 (m-30) REVERT: bX 93 ARG cc_start: 0.8095 (ttp80) cc_final: 0.7758 (ttp80) REVERT: bX 103 ASP cc_start: 0.8861 (t70) cc_final: 0.8576 (t0) REVERT: bX 167 ASP cc_start: 0.9523 (m-30) cc_final: 0.9111 (p0) REVERT: bY 7 THR cc_start: 0.8240 (m) cc_final: 0.7951 (p) REVERT: bY 33 TYR cc_start: 0.7631 (t80) cc_final: 0.7168 (t80) REVERT: bY 40 GLN cc_start: 0.9439 (tp40) cc_final: 0.9053 (tp40) REVERT: bY 52 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7767 (ttpt) REVERT: cC 36 ARG cc_start: 0.9045 (ttp-110) cc_final: 0.8496 (tpt90) REVERT: cC 37 ARG cc_start: 0.8639 (ttm110) cc_final: 0.8221 (ttm110) REVERT: cC 42 GLN cc_start: 0.9546 (tp40) cc_final: 0.9149 (tp-100) REVERT: cD 90 TYR cc_start: 0.9118 (m-80) cc_final: 0.8860 (m-80) REVERT: cE 63 ARG cc_start: 0.9132 (mmm-85) cc_final: 0.8779 (mmm-85) REVERT: cE 90 TYR cc_start: 0.8873 (m-80) cc_final: 0.8363 (m-80) REVERT: cF 24 MET cc_start: 0.9223 (ttt) cc_final: 0.8991 (tpt) REVERT: cF 39 ARG cc_start: 0.9490 (mmm160) cc_final: 0.9230 (mmp80) REVERT: cF 86 ARG cc_start: 0.8920 (ttp-170) cc_final: 0.8696 (ptt-90) REVERT: dA 39 ARG cc_start: 0.8645 (ttm170) cc_final: 0.8237 (mmt180) REVERT: dA 42 GLN cc_start: 0.8523 (tp-100) cc_final: 0.8202 (tm-30) REVERT: dA 48 ARG cc_start: 0.8005 (ptt90) cc_final: 0.7635 (ptm-80) REVERT: dA 118 MET cc_start: 0.8982 (ttp) cc_final: 0.8583 (ttt) REVERT: dB 2 GLN cc_start: 0.8021 (tt0) cc_final: 0.7335 (tm-30) REVERT: dB 18 TYR cc_start: 0.7699 (m-80) cc_final: 0.7267 (m-80) REVERT: dB 168 TYR cc_start: 0.8912 (t80) cc_final: 0.8580 (t80) REVERT: dB 173 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8612 (pp) REVERT: dC 49 ARG cc_start: 0.9277 (ptt180) cc_final: 0.9070 (ptt-90) REVERT: dD 3 ASP cc_start: 0.4638 (OUTLIER) cc_final: 0.4287 (p0) REVERT: dD 99 MET cc_start: 0.8437 (ppp) cc_final: 0.8189 (ppp) REVERT: dD 133 ILE cc_start: 0.9051 (mt) cc_final: 0.8752 (pt) REVERT: dD 173 LEU cc_start: 0.6806 (pt) cc_final: 0.6511 (pp) REVERT: dE 54 GLN cc_start: 0.7366 (pp30) cc_final: 0.7125 (pp30) REVERT: dE 86 ARG cc_start: 0.8155 (mmm160) cc_final: 0.7930 (tpt-90) REVERT: dE 144 LEU cc_start: 0.6393 (tp) cc_final: 0.5987 (tt) REVERT: dF 20 ASP cc_start: 0.8606 (t70) cc_final: 0.7770 (p0) REVERT: dF 67 ARG cc_start: 0.8716 (mtm180) cc_final: 0.8488 (mtm-85) REVERT: dF 91 TYR cc_start: 0.9002 (m-80) cc_final: 0.8666 (m-80) REVERT: dF 116 LYS cc_start: 0.9757 (pptt) cc_final: 0.9332 (tttp) REVERT: dG 57 ASP cc_start: 0.8674 (m-30) cc_final: 0.8406 (m-30) REVERT: dG 80 MET cc_start: 0.8148 (mmp) cc_final: 0.7779 (mmm) REVERT: dG 92 LEU cc_start: 0.9402 (tp) cc_final: 0.9043 (tt) REVERT: dG 115 VAL cc_start: 0.8883 (m) cc_final: 0.8584 (p) REVERT: dG 161 GLU cc_start: 0.8897 (mp0) cc_final: 0.8512 (mp0) REVERT: dH 10 ASN cc_start: 0.8574 (OUTLIER) cc_final: 0.8216 (t0) REVERT: dI 17 ARG cc_start: 0.8530 (ptm160) cc_final: 0.8260 (ptt90) REVERT: dJ 167 ASP cc_start: 0.9098 (m-30) cc_final: 0.8817 (m-30) REVERT: dK 63 ARG cc_start: 0.8914 (mmm160) cc_final: 0.8694 (ttm110) REVERT: dK 91 TYR cc_start: 0.9199 (m-80) cc_final: 0.8490 (m-80) REVERT: dK 120 ASN cc_start: 0.8626 (m-40) cc_final: 0.8394 (m110) REVERT: dL 10 ASN cc_start: 0.9213 (m-40) cc_final: 0.8842 (m110) REVERT: dL 20 ASP cc_start: 0.8502 (t0) cc_final: 0.7658 (p0) REVERT: dL 24 MET cc_start: 0.8959 (mmt) cc_final: 0.8543 (mmt) REVERT: dL 150 LYS cc_start: 0.8141 (pttt) cc_final: 0.7715 (mttt) REVERT: dL 165 TYR cc_start: 0.8377 (m-80) cc_final: 0.7427 (m-80) REVERT: dM 33 ARG cc_start: 0.8122 (ptm160) cc_final: 0.7702 (ptt-90) REVERT: dM 156 ARG cc_start: 0.9382 (mmm-85) cc_final: 0.8424 (ptt90) REVERT: dM 194 ILE cc_start: 0.8948 (OUTLIER) cc_final: 0.8683 (tt) REVERT: dM 275 PHE cc_start: 0.8876 (m-80) cc_final: 0.8611 (m-80) REVERT: dM 288 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8657 (pt0) REVERT: dM 316 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8390 (mptt) REVERT: dM 355 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.8199 (t80) REVERT: dM 401 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8316 (pm20) REVERT: dM 459 ASN cc_start: 0.8390 (m-40) cc_final: 0.7892 (t0) REVERT: dM 590 GLU cc_start: 0.9330 (tp30) cc_final: 0.8943 (tp30) REVERT: dM 698 GLU cc_start: 0.7457 (mm-30) cc_final: 0.6670 (pt0) REVERT: dM 723 ASN cc_start: 0.7998 (t0) cc_final: 0.7622 (t0) REVERT: dM 756 ARG cc_start: 0.8081 (mtm-85) cc_final: 0.7741 (mtm-85) REVERT: dM 800 GLN cc_start: 0.8771 (tm-30) cc_final: 0.8158 (tm-30) REVERT: dM 807 TYR cc_start: 0.9164 (m-80) cc_final: 0.8709 (m-10) REVERT: dM 836 GLN cc_start: 0.9279 (tm-30) cc_final: 0.9019 (tm-30) REVERT: dM 927 ARG cc_start: 0.8279 (mtm-85) cc_final: 0.7596 (tpm170) REVERT: dM 989 MET cc_start: 0.8883 (mmm) cc_final: 0.8614 (mmt) REVERT: dN 6 THR cc_start: 0.8288 (m) cc_final: 0.7831 (p) REVERT: dN 10 ASN cc_start: 0.8751 (m-40) cc_final: 0.8336 (m110) REVERT: dN 54 GLU cc_start: 0.9017 (tp30) cc_final: 0.8541 (tp30) REVERT: dN 75 MET cc_start: 0.9329 (mmm) cc_final: 0.8828 (mmm) REVERT: dN 80 ARG cc_start: 0.9003 (mtt90) cc_final: 0.8631 (mtm-85) REVERT: dN 91 TYR cc_start: 0.8618 (m-80) cc_final: 0.8375 (m-80) REVERT: dN 111 VAL cc_start: 0.8714 (t) cc_final: 0.8436 (p) REVERT: dN 119 TYR cc_start: 0.8633 (m-10) cc_final: 0.8334 (m-80) REVERT: dO 60 PHE cc_start: 0.9218 (m-80) cc_final: 0.8878 (m-80) REVERT: dO 79 GLU cc_start: 0.7939 (mp0) cc_final: 0.7689 (pp20) REVERT: dQ 29 ASN cc_start: 0.8461 (m-40) cc_final: 0.8013 (t0) REVERT: dQ 38 LEU cc_start: 0.9141 (mt) cc_final: 0.8898 (mt) REVERT: dQ 68 SER cc_start: 0.8896 (t) cc_final: 0.8395 (p) REVERT: dR 2 ARG cc_start: 0.7682 (mtp180) cc_final: 0.7467 (mtp180) REVERT: dR 26 ARG cc_start: 0.8785 (mtt180) cc_final: 0.8398 (mmt-90) REVERT: dR 116 THR cc_start: 0.8774 (m) cc_final: 0.8361 (p) REVERT: eM 17 ARG cc_start: 0.8835 (mtt180) cc_final: 0.8541 (ptt-90) REVERT: eM 122 LEU cc_start: 0.9236 (mt) cc_final: 0.9004 (mt) REVERT: eN 24 MET cc_start: 0.8861 (mmm) cc_final: 0.8519 (mmm) REVERT: eN 30 TYR cc_start: 0.8389 (t80) cc_final: 0.7643 (t80) REVERT: eN 45 SER cc_start: 0.9208 (t) cc_final: 0.8810 (m) REVERT: eN 58 LYS cc_start: 0.8171 (tttm) cc_final: 0.7612 (mmtt) REVERT: eN 90 TYR cc_start: 0.8767 (m-10) cc_final: 0.8422 (m-10) REVERT: eN 117 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7919 (mp0) REVERT: eN 134 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.8375 (mt0) REVERT: eN 162 MET cc_start: 0.8560 (mmm) cc_final: 0.8329 (mmm) REVERT: eO 15 GLU cc_start: 0.7876 (pt0) cc_final: 0.7648 (tt0) REVERT: eO 122 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8450 (mm) REVERT: eP 19 LEU cc_start: 0.8152 (mt) cc_final: 0.7902 (mt) REVERT: eP 67 ARG cc_start: 0.8802 (mtm180) cc_final: 0.8241 (mtt-85) REVERT: eQ 53 LYS cc_start: 0.8690 (tptt) cc_final: 0.8406 (tptp) REVERT: eQ 54 GLN cc_start: 0.9307 (pp30) cc_final: 0.9007 (tp-100) REVERT: eQ 60 PHE cc_start: 0.8988 (m-80) cc_final: 0.8645 (m-80) REVERT: eQ 79 GLU cc_start: 0.9063 (pt0) cc_final: 0.8546 (tt0) REVERT: eQ 116 ARG cc_start: 0.8162 (mtp180) cc_final: 0.7829 (mtp180) REVERT: eQ 117 GLU cc_start: 0.8908 (OUTLIER) cc_final: 0.8670 (mp0) REVERT: eQ 137 LYS cc_start: 0.8525 (tmtt) cc_final: 0.8318 (tmtt) REVERT: eR 8 VAL cc_start: 0.9479 (t) cc_final: 0.9192 (p) REVERT: eR 24 MET cc_start: 0.9209 (mmm) cc_final: 0.8736 (mpp) REVERT: eR 28 LYS cc_start: 0.9336 (pptt) cc_final: 0.9082 (ptpt) REVERT: eR 81 TYR cc_start: 0.8903 (t80) cc_final: 0.8692 (t80) REVERT: eS 24 LEU cc_start: 0.9211 (mt) cc_final: 0.8917 (mt) REVERT: eS 36 ARG cc_start: 0.8653 (mtm110) cc_final: 0.8205 (tmm-80) REVERT: eS 38 LEU cc_start: 0.8386 (pp) cc_final: 0.8182 (pt) REVERT: eS 86 ARG cc_start: 0.9046 (ttm170) cc_final: 0.8398 (mpt180) REVERT: eT 10 ASN cc_start: 0.8865 (OUTLIER) cc_final: 0.8576 (t0) REVERT: eT 37 ARG cc_start: 0.7942 (mtp85) cc_final: 0.7700 (mtp85) REVERT: eT 162 MET cc_start: 0.9209 (mmm) cc_final: 0.8713 (mmm) REVERT: eT 165 TYR cc_start: 0.8495 (m-10) cc_final: 0.8187 (m-10) REVERT: eU 17 ARG cc_start: 0.7341 (ptm160) cc_final: 0.6902 (ttp-110) REVERT: eU 76 TYR cc_start: 0.8769 (t80) cc_final: 0.8301 (t80) REVERT: eU 86 ARG cc_start: 0.8248 (ttp-110) cc_final: 0.7803 (ptt90) REVERT: eU 97 TYR cc_start: 0.7939 (m-10) cc_final: 0.7590 (m-10) REVERT: eV 37 ARG cc_start: 0.8711 (mtp85) cc_final: 0.8183 (mtp85) REVERT: eV 50 ASN cc_start: 0.8786 (t0) cc_final: 0.8512 (t0) REVERT: eV 99 MET cc_start: 0.9289 (tmm) cc_final: 0.8641 (tmm) REVERT: eV 115 LEU cc_start: 0.9033 (tt) cc_final: 0.8564 (tp) REVERT: eV 120 ASN cc_start: 0.9590 (m-40) cc_final: 0.9362 (m110) REVERT: eV 137 LYS cc_start: 0.9318 (ptpp) cc_final: 0.8991 (ptpp) REVERT: eV 165 TYR cc_start: 0.8706 (m-80) cc_final: 0.8309 (m-80) REVERT: eW 25 ASP cc_start: 0.9266 (m-30) cc_final: 0.8999 (m-30) REVERT: eW 37 ARG cc_start: 0.8134 (mtm180) cc_final: 0.7930 (mtm180) REVERT: eW 39 ARG cc_start: 0.9080 (mtm-85) cc_final: 0.8798 (ttp-170) REVERT: eW 53 LYS cc_start: 0.8982 (mmtp) cc_final: 0.8696 (pttp) REVERT: eW 76 TYR cc_start: 0.8941 (t80) cc_final: 0.8269 (t80) REVERT: eW 124 THR cc_start: 0.6522 (m) cc_final: 0.6298 (m) REVERT: eX 99 MET cc_start: 0.9135 (tmm) cc_final: 0.8864 (tmm) REVERT: eX 170 CYS cc_start: 0.9166 (m) cc_final: 0.8714 (m) REVERT: eY 33 TYR cc_start: 0.7699 (t80) cc_final: 0.7237 (t80) REVERT: eY 52 LYS cc_start: 0.8566 (ttpt) cc_final: 0.8364 (ttpp) REVERT: fC 38 LEU cc_start: 0.9247 (tt) cc_final: 0.9002 (pp) REVERT: fD 90 TYR cc_start: 0.8902 (m-80) cc_final: 0.8513 (m-80) REVERT: fE 90 TYR cc_start: 0.8554 (m-80) cc_final: 0.8237 (m-80) REVERT: fE 165 TYR cc_start: 0.9212 (m-10) cc_final: 0.8865 (m-80) outliers start: 300 outliers final: 251 residues processed: 4126 average time/residue: 0.9789 time to fit residues: 6921.2029 Evaluate side-chains 4200 residues out of total 12416 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 3929 time to evaluate : 8.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain aA residue 6 THR Chi-restraints excluded: chain aA residue 122 LEU Chi-restraints excluded: chain aB residue 42 SER Chi-restraints excluded: chain aB residue 77 THR Chi-restraints excluded: chain aC residue 112 VAL Chi-restraints excluded: chain aD residue 65 ILE Chi-restraints excluded: chain aD residue 92 LEU Chi-restraints excluded: chain aE residue 67 VAL Chi-restraints excluded: chain aE residue 92 LEU Chi-restraints excluded: chain aE residue 105 THR Chi-restraints excluded: chain aF residue 25 GLU Chi-restraints excluded: chain aF residue 50 ASN Chi-restraints excluded: chain aF residue 63 SER Chi-restraints excluded: chain aF residue 113 ASN Chi-restraints excluded: chain aF residue 130 VAL Chi-restraints excluded: chain aG residue 5 VAL Chi-restraints excluded: chain aG residue 68 SER Chi-restraints excluded: chain aG residue 100 VAL Chi-restraints excluded: chain aG residue 107 ILE Chi-restraints excluded: chain aG residue 148 ASP Chi-restraints excluded: chain aH residue 3 ASP Chi-restraints excluded: chain aH residue 10 ASN Chi-restraints excluded: chain aH residue 36 LEU Chi-restraints excluded: chain aH residue 42 SER Chi-restraints excluded: chain aH residue 66 THR Chi-restraints excluded: chain aH residue 86 ARG Chi-restraints excluded: chain aH residue 108 ASP Chi-restraints excluded: chain aH residue 109 GLU Chi-restraints excluded: chain aI residue 6 THR Chi-restraints excluded: chain aI residue 23 GLU Chi-restraints excluded: chain aI residue 35 GLU Chi-restraints excluded: chain aI residue 38 LEU Chi-restraints excluded: chain aI residue 131 GLU Chi-restraints excluded: chain aI residue 136 MET Chi-restraints excluded: chain aJ residue 3 ASP Chi-restraints excluded: chain aJ residue 24 MET Chi-restraints excluded: chain aJ residue 45 SER Chi-restraints excluded: chain aJ residue 64 ASP Chi-restraints excluded: chain aJ residue 126 ILE Chi-restraints excluded: chain aK residue 10 VAL Chi-restraints excluded: chain aK residue 51 ILE Chi-restraints excluded: chain aK residue 67 VAL Chi-restraints excluded: chain aK residue 144 LEU Chi-restraints excluded: chain aL residue 3 ASP Chi-restraints excluded: chain aL residue 36 LEU Chi-restraints excluded: chain aL residue 64 ASP Chi-restraints excluded: chain aL residue 143 LEU Chi-restraints excluded: chain aM residue 11 VAL Chi-restraints excluded: chain aM residue 13 ARG Chi-restraints excluded: chain aM residue 181 ASN Chi-restraints excluded: chain aM residue 194 ILE Chi-restraints excluded: chain aM residue 255 ASP Chi-restraints excluded: chain aM residue 351 LEU Chi-restraints excluded: chain aM residue 355 PHE Chi-restraints excluded: chain aM residue 376 ILE Chi-restraints excluded: chain aM residue 398 PHE Chi-restraints excluded: chain aM residue 422 GLN Chi-restraints excluded: chain aM residue 499 ILE Chi-restraints excluded: chain aM residue 515 THR Chi-restraints excluded: chain aM residue 633 MET Chi-restraints excluded: chain aM residue 687 THR Chi-restraints excluded: chain aM residue 727 SER Chi-restraints excluded: chain aM residue 763 VAL Chi-restraints excluded: chain aM residue 840 THR Chi-restraints excluded: chain aM residue 970 VAL Chi-restraints excluded: chain aM residue 1102 THR Chi-restraints excluded: chain aN residue 12 SER Chi-restraints excluded: chain aN residue 21 THR Chi-restraints excluded: chain aN residue 63 SER Chi-restraints excluded: chain aN residue 77 THR Chi-restraints excluded: chain aN residue 103 ASP Chi-restraints excluded: chain aO residue 100 VAL Chi-restraints excluded: chain aP residue 126 ILE Chi-restraints excluded: chain aQ residue 4 VAL Chi-restraints excluded: chain aQ residue 10 VAL Chi-restraints excluded: chain aQ residue 27 ILE Chi-restraints excluded: chain aR residue 167 VAL Chi-restraints excluded: chain bM residue 31 VAL Chi-restraints excluded: chain bM residue 68 SER Chi-restraints excluded: chain bM residue 104 VAL Chi-restraints excluded: chain bM residue 105 THR Chi-restraints excluded: chain bN residue 20 ASP Chi-restraints excluded: chain bN residue 21 THR Chi-restraints excluded: chain bN residue 24 MET Chi-restraints excluded: chain bN residue 44 ILE Chi-restraints excluded: chain bN residue 96 THR Chi-restraints excluded: chain bN residue 109 GLU Chi-restraints excluded: chain bN residue 134 GLN Chi-restraints excluded: chain bO residue 33 THR Chi-restraints excluded: chain bO residue 49 GLU Chi-restraints excluded: chain bO residue 67 VAL Chi-restraints excluded: chain bO residue 126 ILE Chi-restraints excluded: chain bO residue 136 MET Chi-restraints excluded: chain bO residue 141 CYS Chi-restraints excluded: chain bP residue 66 THR Chi-restraints excluded: chain bP residue 89 ASP Chi-restraints excluded: chain bP residue 164 ILE Chi-restraints excluded: chain bQ residue 5 VAL Chi-restraints excluded: chain bQ residue 8 SER Chi-restraints excluded: chain bQ residue 29 ASN Chi-restraints excluded: chain bQ residue 31 VAL Chi-restraints excluded: chain bQ residue 61 GLN Chi-restraints excluded: chain bQ residue 99 ILE Chi-restraints excluded: chain bQ residue 126 ILE Chi-restraints excluded: chain bQ residue 173 MET Chi-restraints excluded: chain bR residue 25 GLU Chi-restraints excluded: chain bR residue 33 THR Chi-restraints excluded: chain bR residue 63 SER Chi-restraints excluded: chain bR residue 66 THR Chi-restraints excluded: chain bS residue 10 VAL Chi-restraints excluded: chain bS residue 105 THR Chi-restraints excluded: chain bT residue 6 THR Chi-restraints excluded: chain bT residue 10 ASN Chi-restraints excluded: chain bT residue 61 LEU Chi-restraints excluded: chain bU residue 13 ASP Chi-restraints excluded: chain bU residue 126 ILE Chi-restraints excluded: chain bV residue 66 THR Chi-restraints excluded: chain bV residue 134 GLN Chi-restraints excluded: chain bV residue 137 LYS Chi-restraints excluded: chain bW residue 19 LEU Chi-restraints excluded: chain bW residue 44 LEU Chi-restraints excluded: chain bW residue 59 LEU Chi-restraints excluded: chain bW residue 66 VAL Chi-restraints excluded: chain bW residue 143 LEU Chi-restraints excluded: chain bX residue 77 THR Chi-restraints excluded: chain bX residue 87 ASP Chi-restraints excluded: chain bX residue 88 LEU Chi-restraints excluded: chain bX residue 131 GLN Chi-restraints excluded: chain bX residue 143 LEU Chi-restraints excluded: chain bY residue 10 VAL Chi-restraints excluded: chain cF residue 122 LEU Chi-restraints excluded: chain dA residue 6 THR Chi-restraints excluded: chain dA residue 66 VAL Chi-restraints excluded: chain dA residue 100 VAL Chi-restraints excluded: chain dA residue 122 LEU Chi-restraints excluded: chain dB residue 42 SER Chi-restraints excluded: chain dB residue 140 THR Chi-restraints excluded: chain dB residue 173 LEU Chi-restraints excluded: chain dC residue 112 VAL Chi-restraints excluded: chain dD residue 3 ASP Chi-restraints excluded: chain dD residue 65 ILE Chi-restraints excluded: chain dE residue 105 THR Chi-restraints excluded: chain dF residue 50 ASN Chi-restraints excluded: chain dF residue 63 SER Chi-restraints excluded: chain dF residue 131 GLN Chi-restraints excluded: chain dG residue 7 LYS Chi-restraints excluded: chain dG residue 9 ILE Chi-restraints excluded: chain dG residue 38 LEU Chi-restraints excluded: chain dG residue 100 VAL Chi-restraints excluded: chain dH residue 10 ASN Chi-restraints excluded: chain dH residue 36 LEU Chi-restraints excluded: chain dH residue 45 SER Chi-restraints excluded: chain dH residue 66 THR Chi-restraints excluded: chain dI residue 6 THR Chi-restraints excluded: chain dI residue 35 GLU Chi-restraints excluded: chain dI residue 67 VAL Chi-restraints excluded: chain dI residue 131 GLU Chi-restraints excluded: chain dI residue 164 SER Chi-restraints excluded: chain dI residue 173 MET Chi-restraints excluded: chain dJ residue 2 GLN Chi-restraints excluded: chain dJ residue 3 ASP Chi-restraints excluded: chain dJ residue 24 MET Chi-restraints excluded: chain dJ residue 43 VAL Chi-restraints excluded: chain dJ residue 45 SER Chi-restraints excluded: chain dJ residue 64 ASP Chi-restraints excluded: chain dJ residue 99 MET Chi-restraints excluded: chain dJ residue 126 ILE Chi-restraints excluded: chain dK residue 10 VAL Chi-restraints excluded: chain dL residue 3 ASP Chi-restraints excluded: chain dL residue 14 VAL Chi-restraints excluded: chain dL residue 36 LEU Chi-restraints excluded: chain dL residue 64 ASP Chi-restraints excluded: chain dM residue 11 VAL Chi-restraints excluded: chain dM residue 13 ARG Chi-restraints excluded: chain dM residue 26 ILE Chi-restraints excluded: chain dM residue 167 PHE Chi-restraints excluded: chain dM residue 194 ILE Chi-restraints excluded: chain dM residue 255 ASP Chi-restraints excluded: chain dM residue 316 LYS Chi-restraints excluded: chain dM residue 351 LEU Chi-restraints excluded: chain dM residue 355 PHE Chi-restraints excluded: chain dM residue 376 ILE Chi-restraints excluded: chain dM residue 398 PHE Chi-restraints excluded: chain dM residue 499 ILE Chi-restraints excluded: chain dM residue 633 MET Chi-restraints excluded: chain dM residue 683 LEU Chi-restraints excluded: chain dM residue 709 VAL Chi-restraints excluded: chain dM residue 718 ILE Chi-restraints excluded: chain dM residue 727 SER Chi-restraints excluded: chain dM residue 745 GLN Chi-restraints excluded: chain dM residue 840 THR Chi-restraints excluded: chain dM residue 937 ILE Chi-restraints excluded: chain dM residue 1047 PHE Chi-restraints excluded: chain dM residue 1118 LEU Chi-restraints excluded: chain dN residue 12 SER Chi-restraints excluded: chain dN residue 79 ARG Chi-restraints excluded: chain dN residue 103 ASP Chi-restraints excluded: chain dN residue 105 SER Chi-restraints excluded: chain dN residue 121 SER Chi-restraints excluded: chain dN residue 167 ASP Chi-restraints excluded: chain dO residue 100 VAL Chi-restraints excluded: chain dP residue 89 ASP Chi-restraints excluded: chain dP residue 90 TYR Chi-restraints excluded: chain dP residue 105 SER Chi-restraints excluded: chain dP residue 126 ILE Chi-restraints excluded: chain dQ residue 4 VAL Chi-restraints excluded: chain dQ residue 10 VAL Chi-restraints excluded: chain dQ residue 44 LEU Chi-restraints excluded: chain dQ residue 80 MET Chi-restraints excluded: chain dQ residue 136 MET Chi-restraints excluded: chain dR residue 66 LEU Chi-restraints excluded: chain dR residue 119 SER Chi-restraints excluded: chain dR residue 167 VAL Chi-restraints excluded: chain eM residue 31 VAL Chi-restraints excluded: chain eM residue 68 SER Chi-restraints excluded: chain eM residue 104 VAL Chi-restraints excluded: chain eM residue 105 THR Chi-restraints excluded: chain eM residue 164 SER Chi-restraints excluded: chain eN residue 44 ILE Chi-restraints excluded: chain eN residue 96 THR Chi-restraints excluded: chain eN residue 134 GLN Chi-restraints excluded: chain eN residue 171 SER Chi-restraints excluded: chain eO residue 49 GLU Chi-restraints excluded: chain eO residue 67 VAL Chi-restraints excluded: chain eO residue 72 ASN Chi-restraints excluded: chain eO residue 122 LEU Chi-restraints excluded: chain eO residue 124 THR Chi-restraints excluded: chain eO residue 136 MET Chi-restraints excluded: chain eO residue 141 CYS Chi-restraints excluded: chain eP residue 45 SER Chi-restraints excluded: chain eP residue 66 THR Chi-restraints excluded: chain eP residue 89 ASP Chi-restraints excluded: chain eQ residue 5 VAL Chi-restraints excluded: chain eQ residue 8 SER Chi-restraints excluded: chain eQ residue 31 VAL Chi-restraints excluded: chain eQ residue 117 GLU Chi-restraints excluded: chain eQ residue 126 ILE Chi-restraints excluded: chain eQ residue 173 MET Chi-restraints excluded: chain eR residue 33 THR Chi-restraints excluded: chain eS residue 10 VAL Chi-restraints excluded: chain eS residue 94 LEU Chi-restraints excluded: chain eS residue 105 THR Chi-restraints excluded: chain eS residue 126 ILE Chi-restraints excluded: chain eS residue 143 LEU Chi-restraints excluded: chain eT residue 3 ASP Chi-restraints excluded: chain eT residue 6 THR Chi-restraints excluded: chain eT residue 10 ASN Chi-restraints excluded: chain eT residue 61 LEU Chi-restraints excluded: chain eT residue 164 ILE Chi-restraints excluded: chain eU residue 13 ASP Chi-restraints excluded: chain eU residue 67 VAL Chi-restraints excluded: chain eU residue 100 VAL Chi-restraints excluded: chain eU residue 115 VAL Chi-restraints excluded: chain eU residue 126 ILE Chi-restraints excluded: chain eV residue 42 SER Chi-restraints excluded: chain eV residue 47 ASN Chi-restraints excluded: chain eV residue 66 THR Chi-restraints excluded: chain eV residue 100 LEU Chi-restraints excluded: chain eV residue 134 GLN Chi-restraints excluded: chain eW residue 43 THR Chi-restraints excluded: chain eW residue 66 VAL Chi-restraints excluded: chain eW residue 143 LEU Chi-restraints excluded: chain eX residue 60 LEU Chi-restraints excluded: chain eX residue 122 LEU Chi-restraints excluded: chain eX residue 124 VAL Chi-restraints excluded: chain eX residue 130 VAL Chi-restraints excluded: chain eY residue 10 VAL Chi-restraints excluded: chain fD residue 87 ASP Chi-restraints excluded: chain fF residue 27 LEU Chi-restraints excluded: chain fF residue 94 TYR Chi-restraints excluded: chain fF residue 122 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1548 random chunks: chunk 753 optimal weight: 9.9990 chunk 975 optimal weight: 6.9990 chunk 1308 optimal weight: 20.0000 chunk 376 optimal weight: 20.0000 chunk 1132 optimal weight: 1.9990 chunk 181 optimal weight: 3.9990 chunk 341 optimal weight: 0.9980 chunk 1230 optimal weight: 2.9990 chunk 514 optimal weight: 8.9990 chunk 1263 optimal weight: 7.9990 chunk 155 optimal weight: 1.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: aA 54 GLN ** aF 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aH 131 GLN aM 181 ASN ** aM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 370 GLN ** aM 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** aM 732 GLN ** aM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aM1049 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** aN 131 GLN ** aO 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** aO 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bP 134 GLN ** bQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** bS 58 GLN bS 72 ASN bT 10 ASN bU 29 ASN ** bV 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** bX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** cF 131 GLN dA 54 GLN ** dG 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dH 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** dH 131 GLN dI 72 ASN ** dM 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** dM 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dM 887 GLN dN 131 GLN ** dO 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eM 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eP 134 GLN ** eQ 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eQ 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eS 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eT 10 ASN ** eW 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eX 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.192237 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.144313 restraints weight = 154014.190| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3537 r_free = 0.3537 target = 0.140114 restraints weight = 187351.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.141830 restraints weight = 149114.786| |-----------------------------------------------------------------------------| r_work (final): 0.3540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7586 moved from start: 0.5025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 113126 Z= 0.292 Angle : 0.716 18.211 154326 Z= 0.359 Chirality : 0.042 0.443 17828 Planarity : 0.004 0.065 20222 Dihedral : 8.328 88.876 20713 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 14.64 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.08 % Favored : 97.89 % Rotamer: Outliers : 3.66 % Allowed : 29.83 % Favored : 66.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.40 (0.07), residues: 15276 helix: 2.13 (0.05), residues: 12090 sheet: 0.48 (0.55), residues: 90 loop : -0.55 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.003 TRPeY 36 HIS 0.012 0.001 HISdM1049 PHE 0.049 0.002 PHEbS 60 TYR 0.048 0.002 TYRcE 90 ARG 0.015 0.001 ARGeS 48 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 80753.66 seconds wall clock time: 1376 minutes 57.21 seconds (82617.21 seconds total)