Starting phenix.real_space_refine on Fri Mar 15 03:26:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0r_32248/03_2024/7w0r_32248_updated.pdb" } resolution = 2.8 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= 0.001 sd= 0.007 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: 8 Type Number sf(0) Gaussians Fe 28 7.16 5 Zn 1 6.06 5 P 47 5.49 5 Mg 1 5.21 5 S 483 5.16 5 C 44186 2.51 5 N 11249 2.21 5 O 12238 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 38": "OE1" <-> "OE2" Residue "A GLU 119": "OE1" <-> "OE2" Residue "A TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 178": "OE1" <-> "OE2" Residue "A GLU 246": "OE1" <-> "OE2" Residue "A PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 289": "OE1" <-> "OE2" Residue "A ASP 312": "OD1" <-> "OD2" Residue "A GLU 445": "OE1" <-> "OE2" Residue "A GLU 448": "OE1" <-> "OE2" Residue "A PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 45": "OE1" <-> "OE2" Residue "B ASP 55": "OD1" <-> "OD2" Residue "B TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 131": "OE1" <-> "OE2" Residue "B ASP 146": "OD1" <-> "OD2" Residue "B ASP 208": "OD1" <-> "OD2" Residue "C GLU 75": "OE1" <-> "OE2" Residue "C GLU 126": "OE1" <-> "OE2" Residue "C ASP 154": "OD1" <-> "OD2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 24": "OD1" <-> "OD2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F GLU 92": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G ASP 94": "OD1" <-> "OD2" Residue "G ASP 107": "OD1" <-> "OD2" Residue "G ASP 114": "OD1" <-> "OD2" Residue "G GLU 123": "OE1" <-> "OE2" Residue "G ASP 124": "OD1" <-> "OD2" Residue "G ASP 132": "OD1" <-> "OD2" Residue "G GLU 143": "OE1" <-> "OE2" Residue "H GLU 70": "OE1" <-> "OE2" Residue "I ASP 19": "OD1" <-> "OD2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I GLU 91": "OE1" <-> "OE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "J PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 205": "OD1" <-> "OD2" Residue "J GLU 234": "OE1" <-> "OE2" Residue "J ASP 257": "OD1" <-> "OD2" Residue "J PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 305": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 317": "OD1" <-> "OD2" Residue "J GLU 320": "OE1" <-> "OE2" Residue "J ASP 337": "OD1" <-> "OD2" Residue "K GLU 80": "OE1" <-> "OE2" Residue "K ASP 88": "OD1" <-> "OD2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "L GLU 139": "OE1" <-> "OE2" Residue "L ASP 146": "OD1" <-> "OD2" Residue "L GLU 149": "OE1" <-> "OE2" Residue "M GLU 44": "OE1" <-> "OE2" Residue "M ASP 203": "OD1" <-> "OD2" Residue "M GLU 249": "OE1" <-> "OE2" Residue "M GLU 310": "OE1" <-> "OE2" Residue "M ASP 321": "OD1" <-> "OD2" Residue "M GLU 395": "OE1" <-> "OE2" Residue "M ASP 437": "OD1" <-> "OD2" Residue "M ASP 443": "OD1" <-> "OD2" Residue "M GLU 468": "OE1" <-> "OE2" Residue "M ASP 682": "OD1" <-> "OD2" Residue "N GLU 41": "OE1" <-> "OE2" Residue "N TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 67": "OE1" <-> "OE2" Residue "N GLU 136": "OE1" <-> "OE2" Residue "O ASP 50": "OD1" <-> "OD2" Residue "O GLU 58": "OE1" <-> "OE2" Residue "O PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 146": "OD1" <-> "OD2" Residue "O ASP 166": "OD1" <-> "OD2" Residue "O ASP 200": "OD1" <-> "OD2" Residue "O GLU 203": "OE1" <-> "OE2" Residue "O ASP 206": "OD1" <-> "OD2" Residue "P GLU 127": "OE1" <-> "OE2" Residue "P GLU 169": "OE1" <-> "OE2" Residue "P ASP 172": "OD1" <-> "OD2" Residue "P ASP 183": "OD1" <-> "OD2" Residue "P PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 222": "OE1" <-> "OE2" Residue "Q GLU 42": "OE1" <-> "OE2" Residue "Q GLU 45": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "Q ASP 137": "OD1" <-> "OD2" Residue "Q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "Q GLU 281": "OE1" <-> "OE2" Residue "Q ASP 312": "OD1" <-> "OD2" Residue "Q GLU 315": "OE1" <-> "OE2" Residue "Q ASP 317": "OD1" <-> "OD2" Residue "S GLU 4": "OE1" <-> "OE2" Residue "S ASP 51": "OD1" <-> "OD2" Residue "T GLU 36": "OE1" <-> "OE2" Residue "T ASP 47": "OD1" <-> "OD2" Residue "T ASP 57": "OD1" <-> "OD2" Residue "T ASP 69": "OD1" <-> "OD2" Residue "T GLU 73": "OE1" <-> "OE2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "T GLU 105": "OE1" <-> "OE2" Residue "V TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 138": "OE1" <-> "OE2" Residue "W ASP 20": "OD1" <-> "OD2" Residue "W ASP 80": "OD1" <-> "OD2" Residue "W GLU 131": "OE1" <-> "OE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "Y GLU 59": "OE1" <-> "OE2" Residue "Y ASP 94": "OD1" <-> "OD2" Residue "Z ASP 18": "OD1" <-> "OD2" Residue "Z TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 25": "OE1" <-> "OE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z GLU 34": "OE1" <-> "OE2" Residue "Z ASP 43": "OD1" <-> "OD2" Residue "a GLU 97": "OE1" <-> "OE2" Residue "a GLU 108": "OE1" <-> "OE2" Residue "a GLU 111": "OE1" <-> "OE2" Residue "a TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 130": "OE1" <-> "OE2" Residue "a GLU 143": "OE1" <-> "OE2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "a GLU 153": "OE1" <-> "OE2" Residue "a ASP 175": "OD1" <-> "OD2" Residue "b ASP 25": "OD1" <-> "OD2" Residue "b GLU 27": "OE1" <-> "OE2" Residue "b PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 108": "OD1" <-> "OD2" Residue "b GLU 122": "OE1" <-> "OE2" Residue "c GLU 46": "OE1" <-> "OE2" Residue "c ASP 74": "OD1" <-> "OD2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 165": "OD1" <-> "OD2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "c TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 6": "OD1" <-> "OD2" Residue "d ASP 8": "OD1" <-> "OD2" Residue "d GLU 12": "OE1" <-> "OE2" Residue "d TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 60": "OD1" <-> "OD2" Residue "e GLU 62": "OE1" <-> "OE2" Residue "e ASP 72": "OD1" <-> "OD2" Residue "e ASP 83": "OD1" <-> "OD2" Residue "e ASP 111": "OD1" <-> "OD2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "e ASP 143": "OD1" <-> "OD2" Residue "e GLU 151": "OE1" <-> "OE2" Residue "f TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 65": "OD1" <-> "OD2" Residue "g GLU 19": "OE1" <-> "OE2" Residue "g ASP 30": "OD1" <-> "OD2" Residue "g ASP 82": "OD1" <-> "OD2" Residue "g TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 91": "OD1" <-> "OD2" Residue "h ASP 13": "OD1" <-> "OD2" Residue "h GLU 42": "OE1" <-> "OE2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "h GLU 55": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "i GLU 117": "OE1" <-> "OE2" Residue "i TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 32": "OE1" <-> "OE2" Residue "j ASP 42": "OD1" <-> "OD2" Residue "j GLU 68": "OE1" <-> "OE2" Residue "k GLU 34": "OE1" <-> "OE2" Residue "l PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 75": "OE1" <-> "OE2" Residue "l ASP 111": "OD1" <-> "OD2" Residue "l ASP 179": "OD1" <-> "OD2" Residue "l ASP 197": "OD1" <-> "OD2" Residue "l GLU 353": "OE1" <-> "OE2" Residue "l ASP 355": "OD1" <-> "OD2" Residue "l GLU 397": "OE1" <-> "OE2" Residue "l GLU 503": "OE1" <-> "OE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m GLU 77": "OE1" <-> "OE2" Residue "n TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "o GLU 35": "OE1" <-> "OE2" Residue "o GLU 46": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "p TYR 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 28": "OE1" <-> "OE2" Residue "p TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 105": "OD1" <-> "OD2" Residue "p ASP 106": "OD1" <-> "OD2" Residue "p TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 117": "OD1" <-> "OD2" Residue "p GLU 131": "OE1" <-> "OE2" Residue "p GLU 142": "OE1" <-> "OE2" Residue "r GLU 87": "OE1" <-> "OE2" Residue "r GLU 141": "OE1" <-> "OE2" Residue "r TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "s GLU 143": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s GLU 202": "OE1" <-> "OE2" Residue "s GLU 204": "OE1" <-> "OE2" Residue "s GLU 206": "OE1" <-> "OE2" Residue "s GLU 227": "OE1" <-> "OE2" Residue "s GLU 253": "OE1" <-> "OE2" Residue "u ASP 12": "OD1" <-> "OD2" Residue "u ASP 37": "OD1" <-> "OD2" Residue "u ASP 52": "OD1" <-> "OD2" Residue "u ASP 69": "OD1" <-> "OD2" Residue "v ASP 57": "OD1" <-> "OD2" Residue "v ASP 72": "OD1" <-> "OD2" Residue "v TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 63": "OD1" <-> "OD2" Residue "w GLU 76": "OE1" <-> "OE2" Residue "w GLU 79": "OE1" <-> "OE2" Residue "w ASP 166": "OD1" <-> "OD2" Residue "w GLU 189": "OE1" <-> "OE2" Residue "w GLU 213": "OE1" <-> "OE2" Residue "w GLU 238": "OE1" <-> "OE2" Residue "w GLU 248": "OE1" <-> "OE2" Residue "w GLU 251": "OE1" <-> "OE2" Residue "w TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 285": "OD1" <-> "OD2" Residue "w GLU 345": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 68233 Number of models: 1 Model: "" Number of chains: 68 Chain: "A" Number of atoms: 3330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3330 Classifications: {'peptide': 433} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 410} Chain: "B" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1412 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "C" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1248 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "E" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 967 Classifications: {'peptide': 115} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 108} 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: "F" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 81} 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: "G" Number of atoms: 690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 690 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ASP:plan': 3} Unresolved non-hydrogen planarities: 9 Chain: "H" Number of atoms: 910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 910 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 780 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 11, 'TRANS': 85} Chain breaks: 1 Chain: "J" Number of atoms: 2751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2751 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 22, 'TRANS': 319} Chain: "K" Number of atoms: 366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 366 Classifications: {'peptide': 43} Link IDs: {'PTRANS': 3, 'TRANS': 39} Chain: "L" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "M" Number of atoms: 5296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5296 Classifications: {'peptide': 690} Link IDs: {'PTRANS': 32, 'TRANS': 657} Chain: "N" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1204 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 11, 'TRANS': 132} Chain: "O" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1671 Classifications: {'peptide': 217} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 195} Chain: "P" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1738 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "Q" Number of atoms: 3459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3459 Classifications: {'peptide': 430} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 401} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 566 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "U" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 643 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "V" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1021 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 6, 'TRANS': 133} Chain: "W" Number of atoms: 1167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1167 Classifications: {'peptide': 142} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 133} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "X" Number of atoms: 704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 704 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Y" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 584 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 6, 'TRANS': 60} Chain: "Z" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 641 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "a" Number of atoms: 1151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1151 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "b" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 819 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 11, 'TRANS': 86} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 867 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 8, 'TRANS': 95} Chain: "f" Number of atoms: 378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 378 Classifications: {'peptide': 49} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 3, 'TRANS': 45} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 27 Chain: "g" Number of atoms: 1000 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 1000 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 11, 'TRANS': 109} Chain: "h" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 867 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "i" Number of atoms: 2710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2710 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 328} Chain: "j" Number of atoms: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 914 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "k" Number of atoms: 748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 748 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "l" Number of atoms: 4800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4800 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 577} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "m" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1295 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "n" Number of atoms: 479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 479 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 2, 'TRANS': 53} Chain: "o" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1062 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 11, 'TRANS': 116} Chain: "p" Number of atoms: 1530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1530 Classifications: {'peptide': 178} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 160} 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: "r" Number of atoms: 3631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3631 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Chain: "s" Number of atoms: 2508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2508 Classifications: {'peptide': 318} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 296} Chain: "u" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "v" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1059 Classifications: {'peptide': 124} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "w" Number of atoms: 2582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2582 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "A" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 83 Unusual residues: {'FMN': 1, 'NAI': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Unusual residues: {'PEE': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 145 Unusual residues: {' UQ': 1, 'PEE': 1, 'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 25 Chain: "G" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "J" Number of atoms: 133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 133 Unusual residues: {' UQ': 1, 'NDP': 1, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {' UQ:plan-2': 1, ' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 30 Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 134 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 134 Unusual residues: {'CDL': 1, 'PEE': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 17 Chain: "W" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 41 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 152 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "g" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "i" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 47 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "j" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 144 Unusual residues: {'PEE': 2, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "k" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 296 Unusual residues: {'CDL': 2, 'PEE': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "o" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 255 Unusual residues: {'CDL': 1, 'PEE': 1, 'PLX': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "s" Number of atoms: 89 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 89 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 11 Chain: "u" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 55 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 45 Chain: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2718 SG CYS A 382 47.262 49.446 176.950 1.00 27.92 S ATOM 3060 SG CYS A 425 46.794 46.213 182.775 1.00 32.43 S ATOM 2738 SG CYS A 385 44.082 45.055 177.197 1.00 33.00 S ATOM 2699 SG CYS A 379 42.079 50.162 180.922 1.00 19.91 S ATOM 3961 SG CYS B 113 34.843 63.649 141.906 1.00 14.21 S ATOM 3980 SG CYS B 116 40.062 61.547 145.674 1.00 8.93 S ATOM 4003 SG CYS B 119 40.896 64.289 140.107 1.00 9.83 S ATOM 4332 SG CYS B 162 38.483 58.335 140.990 1.00 6.84 S ATOM 4030 SG CYS B 123 46.732 66.731 135.245 1.00 9.12 S ATOM 4256 SG CYS B 152 44.883 64.684 129.405 1.00 10.20 S ATOM 4303 SG CYS B 158 43.187 61.192 134.586 1.00 22.58 S ATOM 4282 SG CYS B 155 49.128 61.368 132.854 1.00 11.37 S ATOM 5724 SG CYS C 166 51.465 64.600 124.941 1.00 19.87 S ATOM 4996 SG CYS C 72 51.584 65.818 118.634 1.00 16.01 S ATOM 4990 SG CYS C 71 57.016 64.341 121.386 1.00 10.85 S ATOM 5494 SG CYS C 136 53.658 69.715 123.533 1.00 13.78 S ATOM 14942 SG CYS M 131 39.725 62.177 157.738 1.00 9.77 S ATOM 14921 SG CYS M 128 43.189 57.476 154.685 1.00 15.26 S ATOM 14982 SG CYS M 137 45.297 61.230 159.797 1.00 7.91 S ATOM 15314 SG CYS M 179 44.136 61.704 170.797 1.00 15.35 S ATOM 15668 SG CYS M 226 40.819 64.204 166.501 1.00 20.23 S ATOM 15338 SG CYS M 182 38.671 64.440 172.709 1.00 13.84 S ATOM 15291 SG CYS M 176 38.417 58.895 169.484 1.00 6.74 S ATOM 14539 SG CYS M 78 55.731 57.238 174.443 1.00 24.88 S ATOM 14640 SG CYS M 92 54.010 59.441 176.598 1.00 16.32 S ATOM 14428 SG CYS M 64 49.478 59.282 174.441 1.00 14.66 S ATOM 14514 SG CYS M 75 50.708 57.274 171.503 1.00 18.58 S ATOM 21477 SG CYS O 135 31.638 32.243 186.036 1.00 48.88 S ATOM 21511 SG CYS O 140 31.440 28.924 187.273 1.00 54.80 S ATOM 21791 SG CYS O 176 36.098 33.874 188.609 1.00 56.69 S ATOM 21814 SG CYS O 180 36.573 30.810 189.669 1.00 58.11 S ATOM 28553 SG CYS T 86 27.837 50.656 150.442 1.00 19.32 S ATOM 28731 SG CYS T 111 28.950 54.144 151.081 1.00 29.09 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.61 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.61 Time building chain proxies: 25.62, per 1000 atoms: 0.38 Number of scatterers: 68233 At special positions: 0 Unit cell: (209.469, 215.914, 234.176, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 S 483 16.00 P 47 15.00 Mg 1 11.99 O 12238 8.00 N 11249 7.00 C 44186 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.05 Simple disulfide: pdb=" SG CYS V 18 " - pdb=" SG CYS V 75 " distance=2.03 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=1.39 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.04 Simple disulfide: pdb=" SG CYS h 33 " - pdb=" SG CYS h 66 " distance=2.03 Simple disulfide: pdb=" SG CYS u 46 " - pdb=" SG CYS u 56 " distance=2.03 Simple disulfide: pdb=" SG CYS u 78 " - pdb=" SG CYS u 110 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.04 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 19.79 Conformation dependent library (CDL) restraints added in 8.7 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb=" FES O 301 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb=" SF4 A 501 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb=" SF4 C 301 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb=" SF4 M 802 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15530 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 354 helices and 30 sheets defined 52.7% alpha, 4.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.95 Creating SS restraints... Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 53 through 58 Processing helix chain 'A' and resid 65 through 71 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 95 through 102 removed outlier: 4.312A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 178 Processing helix chain 'A' and resid 186 through 188 No H-bonds generated for 'chain 'A' and resid 186 through 188' Processing helix chain 'A' and resid 204 through 207 Processing helix chain 'A' and resid 209 through 216 Processing helix chain 'A' and resid 235 through 237 No H-bonds generated for 'chain 'A' and resid 235 through 237' Processing helix chain 'A' and resid 245 through 257 removed outlier: 3.751A pdb=" N SER A 251 " --> pdb=" O THR A 247 " (cutoff:3.500A) Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 260 through 264 removed outlier: 3.607A pdb=" N SER A 264 " --> pdb=" O ALA A 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 260 through 264' Processing helix chain 'A' and resid 296 through 302 Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 329 through 332 No H-bonds generated for 'chain 'A' and resid 329 through 332' Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 377 Processing helix chain 'A' and resid 383 through 400 removed outlier: 4.434A pdb=" N ASP A 390 " --> pdb=" O ARG A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 Processing helix chain 'A' and resid 427 through 456 Proline residue: A 434 - end of helix removed outlier: 3.529A pdb=" N ARG A 443 " --> pdb=" O ILE A 439 " (cutoff:3.500A) Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 78 Processing helix chain 'B' and resid 118 through 122 Processing helix chain 'B' and resid 157 through 161 Processing helix chain 'B' and resid 181 through 183 No H-bonds generated for 'chain 'B' and resid 181 through 183' Processing helix chain 'B' and resid 187 through 206 removed outlier: 5.527A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ALA B 203 " --> pdb=" O ALA B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 211 No H-bonds generated for 'chain 'B' and resid 209 through 211' Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 removed outlier: 3.676A pdb=" N GLU C 75 " --> pdb=" O CYS C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'C' and resid 111 through 122 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 134 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 189 through 194 Processing helix chain 'E' and resid 25 through 49 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 4.278A pdb=" N ASN E 70 " --> pdb=" O MET E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 94 Processing helix chain 'E' and resid 100 through 106 removed outlier: 4.376A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 28 through 39 removed outlier: 4.854A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 47 Processing helix chain 'F' and resid 70 through 72 No H-bonds generated for 'chain 'F' and resid 70 through 72' Processing helix chain 'F' and resid 84 through 95 Processing helix chain 'G' and resid 76 through 89 Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 4.058A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 60 Processing helix chain 'H' and resid 65 through 72 Processing helix chain 'H' and resid 78 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 54 through 56 No H-bonds generated for 'chain 'I' and resid 54 through 56' Processing helix chain 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 76 removed outlier: 4.162A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 5.228A pdb=" N HIS J 93 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 120 Processing helix chain 'J' and resid 141 through 144 No H-bonds generated for 'chain 'J' and resid 141 through 144' Processing helix chain 'J' and resid 147 through 158 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 214 through 221 removed outlier: 3.636A pdb=" N MET J 220 " --> pdb=" O TYR J 216 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ARG J 221 " --> pdb=" O PHE J 217 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 232 Processing helix chain 'J' and resid 242 through 253 Processing helix chain 'J' and resid 273 through 283 Processing helix chain 'J' and resid 295 through 307 removed outlier: 3.938A pdb=" N VAL J 307 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 322 Processing helix chain 'J' and resid 336 through 338 No H-bonds generated for 'chain 'J' and resid 336 through 338' Processing helix chain 'J' and resid 345 through 347 No H-bonds generated for 'chain 'J' and resid 345 through 347' Processing helix chain 'J' and resid 350 through 356 removed outlier: 5.691A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'J' and resid 359 through 361 No H-bonds generated for 'chain 'J' and resid 359 through 361' Processing helix chain 'J' and resid 366 through 368 No H-bonds generated for 'chain 'J' and resid 366 through 368' Processing helix chain 'K' and resid 77 through 80 Processing helix chain 'K' and resid 85 through 96 removed outlier: 4.393A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N PHE K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 64 No H-bonds generated for 'chain 'L' and resid 62 through 64' Processing helix chain 'L' and resid 69 through 73 removed outlier: 4.093A pdb=" N LYS L 73 " --> pdb=" O GLU L 70 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 141 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 removed outlier: 4.144A pdb=" N VAL M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 122 Processing helix chain 'M' and resid 134 through 136 No H-bonds generated for 'chain 'M' and resid 134 through 136' Processing helix chain 'M' and resid 138 through 146 Processing helix chain 'M' and resid 173 through 175 No H-bonds generated for 'chain 'M' and resid 173 through 175' Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 219 through 225 removed outlier: 3.548A pdb=" N ILE M 222 " --> pdb=" O SER M 219 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 242 through 244 No H-bonds generated for 'chain 'M' and resid 242 through 244' Processing helix chain 'M' and resid 288 through 292 Processing helix chain 'M' and resid 294 through 298 Processing helix chain 'M' and resid 319 through 332 Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 360 Processing helix chain 'M' and resid 382 through 384 No H-bonds generated for 'chain 'M' and resid 382 through 384' Processing helix chain 'M' and resid 392 through 396 Processing helix chain 'M' and resid 407 through 410 No H-bonds generated for 'chain 'M' and resid 407 through 410' Processing helix chain 'M' and resid 412 through 424 Processing helix chain 'M' and resid 449 through 457 Processing helix chain 'M' and resid 461 through 468 removed outlier: 3.610A pdb=" N ILE M 465 " --> pdb=" O PRO M 461 " (cutoff:3.500A) Processing helix chain 'M' and resid 480 through 482 No H-bonds generated for 'chain 'M' and resid 480 through 482' Processing helix chain 'M' and resid 486 through 504 Processing helix chain 'M' and resid 522 through 528 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 589 through 591 No H-bonds generated for 'chain 'M' and resid 589 through 591' Processing helix chain 'M' and resid 619 through 630 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 654 Processing helix chain 'M' and resid 665 through 672 Processing helix chain 'M' and resid 691 through 693 No H-bonds generated for 'chain 'M' and resid 691 through 693' Processing helix chain 'M' and resid 699 through 702 No H-bonds generated for 'chain 'M' and resid 699 through 702' Processing helix chain 'M' and resid 705 through 715 Processing helix chain 'N' and resid 3 through 17 removed outlier: 3.656A pdb=" N HIS N 17 " --> pdb=" O GLN N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 29 Processing helix chain 'N' and resid 79 through 81 No H-bonds generated for 'chain 'N' and resid 79 through 81' Processing helix chain 'N' and resid 84 through 90 Processing helix chain 'O' and resid 57 through 69 removed outlier: 3.586A pdb=" N ASN O 69 " --> pdb=" O ALA O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 90 removed outlier: 4.562A pdb=" N LEU O 80 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Proline residue: O 81 - end of helix removed outlier: 3.884A pdb=" N ASN O 90 " --> pdb=" O GLN O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 95 through 105 Processing helix chain 'O' and resid 109 through 118 Processing helix chain 'O' and resid 138 through 142 Processing helix chain 'O' and resid 145 through 156 Processing helix chain 'O' and resid 198 through 210 removed outlier: 3.592A pdb=" N ALA O 210 " --> pdb=" O ASP O 206 " (cutoff:3.500A) Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 3.595A pdb=" N VAL P 93 " --> pdb=" O PRO P 90 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ILE P 94 " --> pdb=" O ASP P 91 " (cutoff:3.500A) Proline residue: P 95 - end of helix Processing helix chain 'P' and resid 161 through 173 removed outlier: 3.860A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU P 167 " --> pdb=" O ASN P 164 " (cutoff:3.500A) Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 41 through 47 removed outlier: 3.922A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 126 removed outlier: 3.893A pdb=" N TYR Q 126 " --> pdb=" O LYS Q 122 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 139 Processing helix chain 'Q' and resid 144 through 159 Processing helix chain 'Q' and resid 165 through 194 Processing helix chain 'Q' and resid 198 through 218 removed outlier: 3.738A pdb=" N GLU Q 205 " --> pdb=" O PHE Q 201 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 262 removed outlier: 3.770A pdb=" N ASN Q 250 " --> pdb=" O GLU Q 246 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N SER Q 252 " --> pdb=" O SER Q 248 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N PHE Q 253 " --> pdb=" O LYS Q 249 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG Q 254 " --> pdb=" O ASN Q 250 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 285 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.465A pdb=" N GLY Q 295 " --> pdb=" O MET Q 292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 302 through 305 No H-bonds generated for 'chain 'Q' and resid 302 through 305' Processing helix chain 'Q' and resid 311 through 313 No H-bonds generated for 'chain 'Q' and resid 311 through 313' Processing helix chain 'Q' and resid 326 through 349 Processing helix chain 'Q' and resid 368 through 371 No H-bonds generated for 'chain 'Q' and resid 368 through 371' Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 438 removed outlier: 3.540A pdb=" N LEU Q 435 " --> pdb=" O HIS Q 431 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 5.513A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 29 Proline residue: S 7 - end of helix Proline residue: S 19 - end of helix Processing helix chain 'S' and resid 42 through 55 Processing helix chain 'S' and resid 66 through 69 Processing helix chain 'T' and resid 50 through 55 Processing helix chain 'T' and resid 67 through 72 Processing helix chain 'T' and resid 91 through 93 No H-bonds generated for 'chain 'T' and resid 91 through 93' Processing helix chain 'U' and resid 4 through 15 Processing helix chain 'U' and resid 17 through 35 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 39 through 47 Processing helix chain 'U' and resid 79 through 83 Processing helix chain 'V' and resid 4 through 10 Processing helix chain 'V' and resid 18 through 43 Processing helix chain 'V' and resid 49 through 81 Processing helix chain 'V' and resid 87 through 105 Processing helix chain 'V' and resid 108 through 131 Processing helix chain 'W' and resid 32 through 100 Proline residue: W 73 - end of helix removed outlier: 3.535A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N ASP W 100 " --> pdb=" O ILE W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 130 through 142 removed outlier: 5.953A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 88 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.828A pdb=" N LYS X 137 " --> pdb=" O ILE X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 141 through 151 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 77 through 81 removed outlier: 3.582A pdb=" N LEU Y 81 " --> pdb=" O ASP Y 78 " (cutoff:3.500A) Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Z' and resid 19 through 21 No H-bonds generated for 'chain 'Z' and resid 19 through 21' Processing helix chain 'Z' and resid 28 through 39 removed outlier: 3.871A pdb=" N ARG Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 46 through 54 removed outlier: 4.814A pdb=" N TRP Z 51 " --> pdb=" O ARG Z 47 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ARG Z 52 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N TYR Z 53 " --> pdb=" O GLU Z 49 " (cutoff:3.500A) Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 89 removed outlier: 4.138A pdb=" N GLU Z 89 " --> pdb=" O GLU Z 85 " (cutoff:3.500A) Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 112 removed outlier: 3.834A pdb=" N TYR a 112 " --> pdb=" O HIS a 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 109 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 25 Processing helix chain 'b' and resid 69 through 74 Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'c' and resid 34 through 36 No H-bonds generated for 'chain 'c' and resid 34 through 36' Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 83 through 85 No H-bonds generated for 'chain 'c' and resid 83 through 85' Processing helix chain 'c' and resid 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 129 through 149 Processing helix chain 'd' and resid 29 through 58 removed outlier: 4.351A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.880A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 Processing helix chain 'e' and resid 116 through 131 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 72 Processing helix chain 'g' and resid 18 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 removed outlier: 3.754A pdb=" N TYR g 76 " --> pdb=" O PHE g 72 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'h' and resid 6 through 10 Processing helix chain 'h' and resid 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 43 Processing helix chain 'h' and resid 49 through 55 removed outlier: 4.081A pdb=" N LYS h 54 " --> pdb=" O ILE h 50 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 68 Processing helix chain 'h' and resid 70 through 89 Processing helix chain 'h' and resid 96 through 98 No H-bonds generated for 'chain 'h' and resid 96 through 98' Processing helix chain 'i' and resid 3 through 22 Processing helix chain 'i' and resid 26 through 45 Proline residue: i 42 - end of helix removed outlier: 3.660A pdb=" N MET i 45 " --> pdb=" O ILE i 41 " (cutoff:3.500A) Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 92 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.307A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.879A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 146 through 148 No H-bonds generated for 'chain 'i' and resid 146 through 148' Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.676A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 192 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 230 No H-bonds generated for 'chain 'i' and resid 227 through 230' Processing helix chain 'i' and resid 233 through 235 No H-bonds generated for 'chain 'i' and resid 233 through 235' Processing helix chain 'i' and resid 238 through 251 Processing helix chain 'i' and resid 258 through 272 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.563A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 309 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 346 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 23 Processing helix chain 'j' and resid 56 through 80 Proline residue: j 74 - end of helix removed outlier: 5.699A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLN j 80 " --> pdb=" O PRO j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 20 Processing helix chain 'k' and resid 26 through 50 Processing helix chain 'k' and resid 55 through 85 removed outlier: 3.974A pdb=" N MET k 58 " --> pdb=" O LEU k 55 " (cutoff:3.500A) Proline residue: k 60 - end of helix Processing helix chain 'k' and resid 90 through 92 No H-bonds generated for 'chain 'k' and resid 90 through 92' Processing helix chain 'k' and resid 95 through 97 No H-bonds generated for 'chain 'k' and resid 95 through 97' Processing helix chain 'l' and resid 3 through 22 removed outlier: 3.612A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LEU l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.393A pdb=" N VAL l 49 " --> pdb=" O THR l 45 " (cutoff:3.500A) Proline residue: l 50 - end of helix Processing helix chain 'l' and resid 84 through 107 Proline residue: l 91 - end of helix removed outlier: 3.922A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 114 through 133 Processing helix chain 'l' and resid 137 through 155 Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.961A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 204 Processing helix chain 'l' and resid 210 through 224 Processing helix chain 'l' and resid 227 through 229 No H-bonds generated for 'chain 'l' and resid 227 through 229' Processing helix chain 'l' and resid 231 through 238 removed outlier: 4.093A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 246 Processing helix chain 'l' and resid 255 through 262 Processing helix chain 'l' and resid 264 through 269 removed outlier: 4.316A pdb=" N THR l 269 " --> pdb=" O PRO l 265 " (cutoff:3.500A) Processing helix chain 'l' and resid 271 through 294 removed outlier: 3.545A pdb=" N ILE l 293 " --> pdb=" O ALA l 289 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 318 Processing helix chain 'l' and resid 322 through 349 removed outlier: 4.071A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N PHE l 335 " --> pdb=" O MET l 331 " (cutoff:3.500A) Processing helix chain 'l' and resid 356 through 358 No H-bonds generated for 'chain 'l' and resid 356 through 358' Processing helix chain 'l' and resid 367 through 380 Processing helix chain 'l' and resid 387 through 400 removed outlier: 3.950A pdb=" N SER l 391 " --> pdb=" O THR l 387 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 removed outlier: 3.733A pdb=" N ALA l 420 " --> pdb=" O THR l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 448 through 469 removed outlier: 6.040A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.692A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N TYR l 509 " --> pdb=" O ASN l 505 " (cutoff:3.500A) Processing helix chain 'l' and resid 518 through 524 Processing helix chain 'l' and resid 526 through 533 Proline residue: l 530 - end of helix removed outlier: 4.003A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) Processing helix chain 'l' and resid 536 through 547 Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 601 Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 removed outlier: 3.690A pdb=" N PHE m 47 " --> pdb=" O ILE m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 74 Processing helix chain 'm' and resid 87 through 109 Processing helix chain 'm' and resid 138 through 146 removed outlier: 4.149A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 172 Processing helix chain 'n' and resid 4 through 34 removed outlier: 6.234A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.676A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 through 22 No H-bonds generated for 'chain 'o' and resid 20 through 22' Processing helix chain 'o' and resid 27 through 51 removed outlier: 3.907A pdb=" N GLN o 50 " --> pdb=" O GLU o 46 " (cutoff:3.500A) Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 118 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 51 removed outlier: 4.416A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 74 Processing helix chain 'p' and resid 95 through 97 No H-bonds generated for 'chain 'p' and resid 95 through 97' Processing helix chain 'p' and resid 101 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 143 removed outlier: 4.805A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ARG p 135 " --> pdb=" O GLU p 131 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 17 Proline residue: r 7 - end of helix Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.239A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 82 Proline residue: r 74 - end of helix removed outlier: 4.578A pdb=" N SER r 82 " --> pdb=" O MET r 78 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.694A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.565A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL r 127 " --> pdb=" O GLU r 123 " (cutoff:3.500A) Proline residue: r 128 - end of helix Processing helix chain 'r' and resid 142 through 171 removed outlier: 3.651A pdb=" N GLY r 156 " --> pdb=" O TYR r 152 " (cutoff:3.500A) Proline residue: r 159 - end of helix Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 206 removed outlier: 4.513A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.265A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 237 through 249 removed outlier: 5.259A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 254 through 278 removed outlier: 5.407A pdb=" N TYR r 259 " --> pdb=" O ASN r 255 " (cutoff:3.500A) Proline residue: r 260 - end of helix removed outlier: 3.985A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ARG r 278 " --> pdb=" O SER r 274 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.587A pdb=" N ASN r 333 " --> pdb=" O LEU r 329 " (cutoff:3.500A) Processing helix chain 'r' and resid 348 through 351 No H-bonds generated for 'chain 'r' and resid 348 through 351' Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 415 removed outlier: 3.862A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU r 408 " --> pdb=" O LEU r 405 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 32 Proline residue: s 12 - end of helix removed outlier: 3.729A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 44 No H-bonds generated for 'chain 's' and resid 42 through 44' Processing helix chain 's' and resid 47 through 57 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.346A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 3.869A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 5.239A pdb=" N VAL s 144 " --> pdb=" O ILE s 140 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 removed outlier: 3.573A pdb=" N THR s 168 " --> pdb=" O LEU s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 176 No H-bonds generated for 'chain 's' and resid 174 through 176' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 204 through 207 No H-bonds generated for 'chain 's' and resid 204 through 207' Processing helix chain 's' and resid 210 through 212 No H-bonds generated for 'chain 's' and resid 210 through 212' Processing helix chain 's' and resid 217 through 242 Processing helix chain 's' and resid 252 through 276 Processing helix chain 's' and resid 282 through 291 Processing helix chain 's' and resid 293 through 311 Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 11 through 13 No H-bonds generated for 'chain 'u' and resid 11 through 13' Processing helix chain 'u' and resid 22 through 35 removed outlier: 4.972A pdb=" N HIS u 30 " --> pdb=" O LYS u 26 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N HIS u 31 " --> pdb=" O ALA u 27 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 53 through 55 No H-bonds generated for 'chain 'u' and resid 53 through 55' Processing helix chain 'u' and resid 57 through 77 Processing helix chain 'u' and resid 80 through 91 Processing helix chain 'u' and resid 102 through 114 Processing helix chain 'v' and resid 3 through 10 Processing helix chain 'v' and resid 13 through 15 No H-bonds generated for 'chain 'v' and resid 13 through 15' Processing helix chain 'v' and resid 43 through 49 Processing helix chain 'v' and resid 60 through 72 Processing helix chain 'v' and resid 82 through 124 Processing helix chain 'w' and resid 40 through 44 Processing helix chain 'w' and resid 50 through 52 No H-bonds generated for 'chain 'w' and resid 50 through 52' Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 93 through 97 removed outlier: 3.802A pdb=" N THR w 97 " --> pdb=" O TYR w 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 93 through 97' Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 166 through 175 removed outlier: 3.512A pdb=" N ARG w 175 " --> pdb=" O ALA w 172 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 197 removed outlier: 4.130A pdb=" N CYS w 196 " --> pdb=" O LYS w 192 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N GLU w 197 " --> pdb=" O VAL w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 211 through 221 Processing helix chain 'w' and resid 226 through 228 No H-bonds generated for 'chain 'w' and resid 226 through 228' Processing helix chain 'w' and resid 231 through 243 Processing helix chain 'w' and resid 245 through 250 Processing helix chain 'w' and resid 260 through 264 removed outlier: 4.130A pdb=" N GLU w 264 " --> pdb=" O ALA w 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 260 through 264' Processing helix chain 'w' and resid 266 through 275 removed outlier: 3.605A pdb=" N TYR w 275 " --> pdb=" O GLU w 271 " (cutoff:3.500A) Processing helix chain 'w' and resid 283 through 285 No H-bonds generated for 'chain 'w' and resid 283 through 285' Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 309 removed outlier: 5.067A pdb=" N TYR w 307 " --> pdb=" O GLU w 303 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N THR w 308 " --> pdb=" O VAL w 304 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR w 309 " --> pdb=" O LEU w 305 " (cutoff:3.500A) Processing helix chain 'w' and resid 321 through 332 Processing helix chain 'w' and resid 345 through 347 No H-bonds generated for 'chain 'w' and resid 345 through 347' Processing helix chain 'w' and resid 352 through 354 No H-bonds generated for 'chain 'w' and resid 352 through 354' Processing sheet with id= A, first strand: chain 'A' and resid 240 through 244 removed outlier: 7.238A pdb=" N TYR A 112 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 8.471A pdb=" N ALA A 243 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N VAL A 114 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.716A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 286 through 291 Processing sheet with id= C, first strand: chain 'B' and resid 99 through 103 removed outlier: 4.461A pdb=" N HIS B 101 " --> pdb=" O VAL B 168 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N VAL B 168 " --> pdb=" O HIS B 101 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 5.779A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 102 through 106 removed outlier: 6.499A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N ILE C 161 " --> pdb=" O SER C 132 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'F' and resid 52 through 57 removed outlier: 6.911A pdb=" N ARG F 68 " --> pdb=" O ARG F 17 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ILE F 19 " --> pdb=" O TRP F 66 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N TRP F 66 " --> pdb=" O ILE F 19 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ILE F 21 " --> pdb=" O LYS F 64 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N LYS F 64 " --> pdb=" O ILE F 21 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.722A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'J' and resid 226 through 229 Processing sheet with id= I, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= J, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= K, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= L, first strand: chain 'M' and resid 79 through 81 Processing sheet with id= M, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= N, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= O, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= P, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= Q, first strand: chain 'M' and resid 365 through 368 removed outlier: 4.571A pdb=" N SER M 365 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 7.856A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'M' and resid 513 through 516 removed outlier: 8.121A pdb=" N ASN M 514 " --> pdb=" O PRO M 472 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= R Processing sheet with id= S, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= T, first strand: chain 'N' and resid 60 through 63 removed outlier: 6.581A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.503A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.856A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= X, first strand: chain 'Q' and resid 80 through 84 removed outlier: 6.218A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= Z, first strand: chain 'T' and resid 77 through 79 Processing sheet with id= AA, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= AB, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.605A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.640A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= AC Processing sheet with id= AD, first strand: chain 'w' and resid 84 through 86 2938 hydrogen bonds defined for protein. 8277 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: 20.49 Time building geometry restraints manager: 21.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 27761 1.40 - 1.62: 41197 1.62 - 1.84: 881 1.84 - 2.06: 1 2.06 - 2.28: 80 Bond restraints: 69920 Sorted by residual: bond pdb=" C3D NAI A 503 " pdb=" C4D NAI A 503 " ideal model delta sigma weight residual 1.524 1.263 0.261 2.00e-02 2.50e+03 1.71e+02 bond pdb=" C1D NAI A 503 " pdb=" C2D NAI A 503 " ideal model delta sigma weight residual 1.528 1.285 0.243 2.00e-02 2.50e+03 1.47e+02 bond pdb=" C1B NAI A 503 " pdb=" O4B NAI A 503 " ideal model delta sigma weight residual 1.397 1.632 -0.235 2.00e-02 2.50e+03 1.38e+02 bond pdb=" C1B NAI A 503 " pdb=" C2B NAI A 503 " ideal model delta sigma weight residual 1.528 1.300 0.228 2.00e-02 2.50e+03 1.30e+02 bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.297 0.227 2.00e-02 2.50e+03 1.28e+02 ... (remaining 69915 not shown) Histogram of bond angle deviations from ideal: 73.60 - 85.99: 76 85.99 - 98.38: 2 98.38 - 110.77: 23955 110.77 - 123.16: 67416 123.16 - 135.55: 3056 Bond angle restraints: 94505 Sorted by residual: angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 123.90 -16.16 1.95e+00 2.62e-01 6.84e+01 angle pdb=" N LEU I 106 " pdb=" CA LEU I 106 " pdb=" C LEU I 106 " ideal model delta sigma weight residual 109.62 121.41 -11.79 1.50e+00 4.44e-01 6.18e+01 angle pdb=" N SER I 107 " pdb=" CA SER I 107 " pdb=" C SER I 107 " ideal model delta sigma weight residual 111.02 120.66 -9.64 1.25e+00 6.40e-01 5.95e+01 angle pdb=" C PRO d 13 " pdb=" N PRO d 14 " pdb=" CA PRO d 14 " ideal model delta sigma weight residual 119.56 127.40 -7.84 1.02e+00 9.61e-01 5.91e+01 angle pdb=" C11 CDL V 201 " pdb=" CA5 CDL V 201 " pdb=" OA6 CDL V 201 " ideal model delta sigma weight residual 111.33 120.78 -9.45 1.32e+00 5.72e-01 5.11e+01 ... (remaining 94500 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.39: 40324 34.39 - 68.78: 1987 68.78 - 103.17: 138 103.17 - 137.56: 16 137.56 - 171.95: 11 Dihedral angle restraints: 42476 sinusoidal: 18385 harmonic: 24091 Sorted by residual: dihedral pdb=" CB CYS V 95 " pdb=" SG CYS V 95 " pdb=" SG CYS V 115 " pdb=" CB CYS V 115 " ideal model delta sinusoidal sigma weight residual 93.00 15.35 77.65 1 1.00e+01 1.00e-02 7.55e+01 dihedral pdb=" C10 FMN A 502 " pdb=" C1' FMN A 502 " pdb=" N10 FMN A 502 " pdb=" C2' FMN A 502 " ideal model delta sinusoidal sigma weight residual -102.41 69.54 -171.95 1 2.00e+01 2.50e-03 4.78e+01 dihedral pdb=" CB CYS F 24 " pdb=" SG CYS F 24 " pdb=" SG CYS F 58 " pdb=" CB CYS F 58 " ideal model delta sinusoidal sigma weight residual 93.00 33.34 59.66 1 1.00e+01 1.00e-02 4.75e+01 ... (remaining 42473 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 9353 0.078 - 0.156: 826 0.156 - 0.234: 28 0.234 - 0.312: 3 0.312 - 0.390: 4 Chirality restraints: 10214 Sorted by residual: chirality pdb=" CA SER I 107 " pdb=" N SER I 107 " pdb=" C SER I 107 " pdb=" CB SER I 107 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.80e+00 chirality pdb=" CA PHE s 19 " pdb=" N PHE s 19 " pdb=" C PHE s 19 " pdb=" CB PHE s 19 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.75e+00 chirality pdb=" C3B NDP J 401 " pdb=" C2B NDP J 401 " pdb=" C4B NDP J 401 " pdb=" O3B NDP J 401 " both_signs ideal model delta sigma weight residual False -2.75 -2.37 -0.38 2.00e-01 2.50e+01 3.58e+00 ... (remaining 10211 not shown) Planarity restraints: 11774 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C17 UQ C 304 " 0.456 2.00e-02 2.50e+03 3.98e-01 1.98e+03 pdb=" C18 UQ C 304 " -0.484 2.00e-02 2.50e+03 pdb=" C19 UQ C 304 " -0.409 2.00e-02 2.50e+03 pdb=" C20 UQ C 304 " 0.013 2.00e-02 2.50e+03 pdb=" C21 UQ C 304 " 0.424 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ J 402 " -0.043 2.00e-02 2.50e+03 3.07e-01 1.18e+03 pdb=" C11 UQ J 402 " 0.004 2.00e-02 2.50e+03 pdb=" C7 UQ J 402 " -0.306 2.00e-02 2.50e+03 pdb=" C8 UQ J 402 " 0.571 2.00e-02 2.50e+03 pdb=" C9 UQ J 402 " -0.225 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ J 402 " -0.321 2.00e-02 2.50e+03 3.02e-01 1.14e+03 pdb=" C13 UQ J 402 " 0.297 2.00e-02 2.50e+03 pdb=" C14 UQ J 402 " 0.377 2.00e-02 2.50e+03 pdb=" C15 UQ J 402 " -0.005 2.00e-02 2.50e+03 pdb=" C16 UQ J 402 " -0.348 2.00e-02 2.50e+03 ... (remaining 11771 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 2480 2.71 - 3.26: 66895 3.26 - 3.81: 115869 3.81 - 4.35: 151485 4.35 - 4.90: 248640 Nonbonded interactions: 585369 Sorted by model distance: nonbonded pdb=" N GLU G 143 " pdb=" OE1 GLU G 143 " model vdw 2.169 2.520 nonbonded pdb=" N GLU g 117 " pdb=" OE1 GLU g 117 " model vdw 2.192 2.520 nonbonded pdb=" OE1 GLU P 83 " pdb=" NH2 ARG P 142 " model vdw 2.195 2.520 nonbonded pdb=" O LEU m 61 " pdb=" OH TYR s 114 " model vdw 2.197 2.440 nonbonded pdb=" N GLU B 45 " pdb=" OE1 GLU B 45 " model vdw 2.197 2.520 ... (remaining 585364 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 'G' and (resid 69 through 93 or (resid 94 and (name N or name CA or name \ C or name O or name CB )) or resid 95 through 156 or resid 201)) selection = (chain 'X' and (resid 69 through 110 or (resid 111 through 112 and (name N or na \ me CA or name C or name O or name CB )) or resid 113 through 149 or (resid 150 t \ hrough 153 and (name N or name CA or name C or name O or name CB )) or resid 154 \ through 156 or resid 201)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.61 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.580 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: 0.070 Extract box with map and model: 8.590 Check model and map are aligned: 0.740 Set scattering table: 0.480 Process input model: 149.130 Find NCS groups from input model: 2.060 Set up NCS constraints: 0.240 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 173.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8730 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 : 0.008 0.316 69920 Z= 0.538 Angle : 0.834 17.586 94505 Z= 0.413 Chirality : 0.045 0.390 10214 Planarity : 0.009 0.398 11774 Dihedral : 18.525 171.945 26922 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.76 % Favored : 96.17 % Rotamer: Outliers : 1.72 % Allowed : 17.65 % Favored : 80.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.09), residues: 8172 helix: 1.51 (0.08), residues: 4287 sheet: 0.10 (0.24), residues: 438 loop : -0.44 (0.11), residues: 3447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP u 86 HIS 0.008 0.001 HIS J 37 PHE 0.029 0.002 PHE i 292 TYR 0.037 0.002 TYR d 63 ARG 0.013 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1207 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1084 time to evaluate : 6.209 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: F 38 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7407 (tt0) REVERT: M 464 GLN cc_start: 0.7823 (tp-100) cc_final: 0.7558 (tp40) REVERT: N 78 ASP cc_start: 0.8217 (p0) cc_final: 0.7916 (p0) REVERT: N 81 MET cc_start: 0.9048 (mtp) cc_final: 0.8695 (mtp) REVERT: O 219 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7712 (mmm-85) REVERT: P 56 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8653 (ttmt) REVERT: V 101 LEU cc_start: 0.9237 (tp) cc_final: 0.8997 (tt) REVERT: X 77 GLU cc_start: 0.7919 (tp30) cc_final: 0.7717 (tp30) REVERT: c 149 ILE cc_start: 0.8721 (pp) cc_final: 0.8429 (pt) REVERT: m 135 PHE cc_start: 0.8640 (OUTLIER) cc_final: 0.7974 (t80) REVERT: s 143 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8089 (tm-30) outliers start: 123 outliers final: 94 residues processed: 1183 average time/residue: 1.6748 time to fit residues: 2561.1843 Evaluate side-chains 1162 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 1063 time to evaluate : 5.926 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 104 LYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 38 GLU Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 52 ASP Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 222 GLU Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 212 GLU Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 16 THR Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain Y residue 77 SER Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 33 GLN Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 82 ILE Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 160 GLN Chi-restraints excluded: chain d residue 144 SER Chi-restraints excluded: chain d residue 151 SER Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain h residue 74 LYS Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 85 LYS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 46 LYS Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 289 SER Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 143 GLU Chi-restraints excluded: chain s residue 146 LEU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain u residue 132 LYS Chi-restraints excluded: chain v residue 72 ASP Chi-restraints excluded: chain w residue 216 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 679 optimal weight: 4.9990 chunk 610 optimal weight: 0.9980 chunk 338 optimal weight: 0.8980 chunk 208 optimal weight: 0.0670 chunk 411 optimal weight: 6.9990 chunk 325 optimal weight: 6.9990 chunk 630 optimal weight: 7.9990 chunk 244 optimal weight: 5.9990 chunk 383 optimal weight: 5.9990 chunk 469 optimal weight: 0.2980 chunk 731 optimal weight: 3.9990 overall best weight: 1.2520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN H 83 GLN I 51 ASN I 110 GLN L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN T 43 GLN U 11 ASN V 134 GLN f 61 GLN k 50 ASN l 25 ASN r 103 GLN r 139 GLN s 230 ASN v 54 GLN w 107 GLN w 235 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8701 moved from start: 0.0419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 69920 Z= 0.173 Angle : 0.527 10.643 94505 Z= 0.264 Chirality : 0.040 0.188 10214 Planarity : 0.004 0.056 11774 Dihedral : 14.685 172.507 10889 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.38 % Favored : 96.55 % Rotamer: Outliers : 2.72 % Allowed : 16.19 % Favored : 81.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.09), residues: 8172 helix: 1.66 (0.08), residues: 4299 sheet: 0.11 (0.24), residues: 438 loop : -0.38 (0.11), residues: 3435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.006 0.001 HIS J 37 PHE 0.029 0.001 PHE i 292 TYR 0.019 0.001 TYR r 406 ARG 0.008 0.000 ARG h 32 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1319 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1124 time to evaluate : 6.034 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 208 ASP cc_start: 0.8865 (t70) cc_final: 0.8453 (t0) REVERT: F 38 GLU cc_start: 0.7647 (pt0) cc_final: 0.7406 (tt0) REVERT: F 57 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7641 (tp30) REVERT: J 234 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7831 (mt-10) REVERT: M 464 GLN cc_start: 0.7801 (tp-100) cc_final: 0.7523 (tp40) REVERT: N 78 ASP cc_start: 0.8350 (p0) cc_final: 0.8013 (p0) REVERT: Q 185 MET cc_start: 0.9181 (OUTLIER) cc_final: 0.8484 (tpt) REVERT: Q 356 ILE cc_start: 0.9497 (OUTLIER) cc_final: 0.8941 (pp) REVERT: S 59 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.7970 (mtp180) REVERT: W 35 MET cc_start: 0.8780 (mtt) cc_final: 0.8443 (mtt) REVERT: X 96 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7714 (pm20) REVERT: Z 30 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7979 (tt0) REVERT: Z 39 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.7043 (mtp85) REVERT: c 165 ASP cc_start: 0.8169 (OUTLIER) cc_final: 0.7811 (t70) REVERT: d 134 GLN cc_start: 0.7838 (OUTLIER) cc_final: 0.7370 (mp10) REVERT: e 72 ASP cc_start: 0.8122 (OUTLIER) cc_final: 0.7710 (p0) REVERT: f 61 GLN cc_start: 0.8908 (tp-100) cc_final: 0.8244 (tp40) REVERT: f 65 ASP cc_start: 0.8353 (m-30) cc_final: 0.8020 (m-30) REVERT: h 102 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7491 (pt0) REVERT: i 318 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7679 (mm-30) REVERT: j 44 MET cc_start: 0.8322 (OUTLIER) cc_final: 0.7875 (ttt) REVERT: l 111 ASP cc_start: 0.8802 (OUTLIER) cc_final: 0.8293 (t70) REVERT: l 238 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7614 (mm-30) REVERT: l 385 TYR cc_start: 0.8899 (m-80) cc_final: 0.8396 (m-80) REVERT: l 562 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8168 (mm) REVERT: m 109 LYS cc_start: 0.7187 (tppt) cc_final: 0.6654 (mmtm) REVERT: r 8 THR cc_start: 0.8748 (m) cc_final: 0.8451 (m) REVERT: r 256 TYR cc_start: 0.7987 (p90) cc_final: 0.7579 (p90) REVERT: s 227 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.7707 (tp30) REVERT: v 16 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6877 (mp0) REVERT: w 95 ASP cc_start: 0.9033 (OUTLIER) cc_final: 0.8610 (m-30) REVERT: w 267 GLU cc_start: 0.7245 (tp30) cc_final: 0.6966 (tp30) outliers start: 195 outliers final: 73 residues processed: 1224 average time/residue: 1.5788 time to fit residues: 2489.6899 Evaluate side-chains 1175 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1083 time to evaluate : 5.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 234 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain M residue 173 MET Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 151 GLU Chi-restraints excluded: chain f residue 58 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 238 GLU Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain r residue 47 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 406 optimal weight: 2.9990 chunk 226 optimal weight: 0.3980 chunk 608 optimal weight: 6.9990 chunk 497 optimal weight: 4.9990 chunk 201 optimal weight: 10.0000 chunk 732 optimal weight: 8.9990 chunk 791 optimal weight: 9.9990 chunk 652 optimal weight: 5.9990 chunk 726 optimal weight: 1.9990 chunk 249 optimal weight: 3.9990 chunk 587 optimal weight: 7.9990 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN F 25 GLN F 76 ASN H 83 GLN I 51 ASN I 110 GLN K 75 ASN L 88 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN T 43 GLN T 122 HIS U 11 ASN U 52 ASN V 134 GLN Z 33 GLN h 98 HIS k 50 ASN l 25 ASN ** l 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 139 GLN s 230 ASN v 54 GLN w 107 GLN w 239 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8736 moved from start: 0.0435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 69920 Z= 0.301 Angle : 0.581 11.051 94505 Z= 0.292 Chirality : 0.044 0.202 10214 Planarity : 0.005 0.056 11774 Dihedral : 14.115 178.764 10750 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.78 % Favored : 96.16 % Rotamer: Outliers : 3.73 % Allowed : 16.11 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.09), residues: 8172 helix: 1.50 (0.08), residues: 4295 sheet: 0.10 (0.24), residues: 430 loop : -0.41 (0.11), residues: 3447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.007 0.001 HIS l 534 PHE 0.027 0.002 PHE i 292 TYR 0.025 0.002 TYR Q 308 ARG 0.010 0.000 ARG h 32 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1358 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1091 time to evaluate : 6.053 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 90 LYS cc_start: 0.9397 (OUTLIER) cc_final: 0.8642 (mmmt) REVERT: B 208 ASP cc_start: 0.8907 (t70) cc_final: 0.8452 (t0) REVERT: C 191 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8197 (ttm170) REVERT: E 34 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7873 (mt-10) REVERT: F 38 GLU cc_start: 0.7683 (pt0) cc_final: 0.7451 (tt0) REVERT: J 234 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7843 (mt-10) REVERT: J 299 ARG cc_start: 0.7927 (ttt90) cc_final: 0.7659 (ttt-90) REVERT: J 370 LYS cc_start: 0.7955 (OUTLIER) cc_final: 0.7477 (tppt) REVERT: M 413 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8688 (mm) REVERT: M 464 GLN cc_start: 0.7907 (tp-100) cc_final: 0.7553 (tp40) REVERT: N 78 ASP cc_start: 0.8561 (p0) cc_final: 0.8330 (p0) REVERT: O 125 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8716 (ttmm) REVERT: P 56 LYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8660 (ttmt) REVERT: Q 308 TYR cc_start: 0.8714 (OUTLIER) cc_final: 0.8174 (p90) REVERT: Q 356 ILE cc_start: 0.9537 (OUTLIER) cc_final: 0.8984 (pp) REVERT: S 59 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.7997 (mtp180) REVERT: W 35 MET cc_start: 0.8773 (mtt) cc_final: 0.8418 (mtt) REVERT: W 99 LYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7496 (tmmm) REVERT: X 96 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7730 (pm20) REVERT: X 147 TYR cc_start: 0.9147 (t80) cc_final: 0.8808 (t80) REVERT: Z 30 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7863 (tt0) REVERT: Z 39 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.7322 (mtp85) REVERT: c 165 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7835 (t70) REVERT: d 134 GLN cc_start: 0.7849 (OUTLIER) cc_final: 0.7356 (mp10) REVERT: e 111 ASP cc_start: 0.7783 (t0) cc_final: 0.7567 (t0) REVERT: f 61 GLN cc_start: 0.8989 (tp-100) cc_final: 0.8274 (tp40) REVERT: f 65 ASP cc_start: 0.8475 (m-30) cc_final: 0.8062 (m-30) REVERT: h 102 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7502 (pt0) REVERT: i 154 MET cc_start: 0.8388 (OUTLIER) cc_final: 0.8103 (tpt) REVERT: i 282 MET cc_start: 0.9286 (mtp) cc_final: 0.9049 (mtp) REVERT: j 44 MET cc_start: 0.8368 (OUTLIER) cc_final: 0.7904 (ttt) REVERT: l 111 ASP cc_start: 0.8802 (OUTLIER) cc_final: 0.8335 (t70) REVERT: l 140 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8945 (tt) REVERT: l 562 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8294 (mm) REVERT: m 109 LYS cc_start: 0.7238 (tppt) cc_final: 0.6705 (mmtm) REVERT: m 135 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8118 (t80) REVERT: o 106 LYS cc_start: 0.9183 (OUTLIER) cc_final: 0.8834 (tmtt) REVERT: r 168 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8498 (tm-30) REVERT: r 256 TYR cc_start: 0.8043 (p90) cc_final: 0.7528 (p90) REVERT: s 143 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.8098 (tm-30) REVERT: s 227 GLU cc_start: 0.8659 (OUTLIER) cc_final: 0.7848 (tp30) REVERT: v 16 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.6977 (mp0) REVERT: v 105 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7624 (tp30) REVERT: w 95 ASP cc_start: 0.9146 (OUTLIER) cc_final: 0.8731 (m-30) REVERT: w 241 TYR cc_start: 0.9084 (OUTLIER) cc_final: 0.7365 (m-80) REVERT: w 267 GLU cc_start: 0.7328 (tp30) cc_final: 0.7033 (tp30) outliers start: 267 outliers final: 130 residues processed: 1233 average time/residue: 1.5992 time to fit residues: 2536.5546 Evaluate side-chains 1224 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 1063 time to evaluate : 5.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 41 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 34 GLU Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 234 GLU Chi-restraints excluded: chain J residue 370 LYS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 387 LEU Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 72 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 225 GLU Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 99 LYS Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain e residue 151 GLU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain h residue 18 MET Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 154 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 173 THR Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 271 THR Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 61 GLU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 47 GLU Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 168 GLN Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 143 GLU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 311 THR Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 105 GLU Chi-restraints excluded: chain v residue 111 ARG Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 723 optimal weight: 0.8980 chunk 550 optimal weight: 7.9990 chunk 380 optimal weight: 10.0000 chunk 81 optimal weight: 2.9990 chunk 349 optimal weight: 8.9990 chunk 491 optimal weight: 0.0170 chunk 734 optimal weight: 5.9990 chunk 778 optimal weight: 8.9990 chunk 383 optimal weight: 4.9990 chunk 696 optimal weight: 1.9990 chunk 209 optimal weight: 10.0000 overall best weight: 2.1824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 GLN H 83 GLN K 75 ASN L 85 ASN L 88 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN T 43 GLN T 122 HIS U 11 ASN Z 33 GLN f 61 GLN k 50 ASN l 25 ASN ** l 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 124 GLN r 139 GLN s 230 ASN v 54 GLN w 107 GLN w 235 GLN w 239 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8725 moved from start: 0.0523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 69920 Z= 0.239 Angle : 0.550 10.788 94505 Z= 0.277 Chirality : 0.042 0.194 10214 Planarity : 0.005 0.059 11774 Dihedral : 13.771 178.756 10748 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.46 % Favored : 96.46 % Rotamer: Outliers : 3.80 % Allowed : 16.56 % Favored : 79.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.09), residues: 8172 helix: 1.54 (0.08), residues: 4293 sheet: 0.11 (0.24), residues: 428 loop : -0.40 (0.11), residues: 3451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.007 0.001 HIS J 37 PHE 0.028 0.001 PHE i 292 TYR 0.021 0.001 TYR Q 308 ARG 0.010 0.000 ARG T 30 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1365 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1093 time to evaluate : 6.051 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 208 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8713 (tp30) REVERT: B 49 ASP cc_start: 0.6513 (OUTLIER) cc_final: 0.6264 (t0) REVERT: B 90 LYS cc_start: 0.9388 (OUTLIER) cc_final: 0.8629 (mmmt) REVERT: B 208 ASP cc_start: 0.8896 (t70) cc_final: 0.8454 (t0) REVERT: C 191 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.8190 (ttm170) REVERT: E 34 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7877 (mt-10) REVERT: E 92 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8603 (tt0) REVERT: F 38 GLU cc_start: 0.7598 (pt0) cc_final: 0.7397 (tt0) REVERT: J 234 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7913 (mp0) REVERT: J 299 ARG cc_start: 0.7904 (ttt90) cc_final: 0.7628 (mtp85) REVERT: J 370 LYS cc_start: 0.7907 (OUTLIER) cc_final: 0.7416 (tppt) REVERT: J 373 LYS cc_start: 0.8492 (mtpm) cc_final: 0.8217 (mtpp) REVERT: M 413 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8664 (mm) REVERT: N 78 ASP cc_start: 0.8570 (p0) cc_final: 0.8270 (p0) REVERT: N 135 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.7362 (mp-120) REVERT: O 219 ARG cc_start: 0.7908 (OUTLIER) cc_final: 0.7228 (tpt170) REVERT: P 56 LYS cc_start: 0.8889 (OUTLIER) cc_final: 0.8649 (mtmt) REVERT: Q 185 MET cc_start: 0.9203 (OUTLIER) cc_final: 0.8704 (tpt) REVERT: Q 308 TYR cc_start: 0.8675 (OUTLIER) cc_final: 0.8199 (p90) REVERT: Q 356 ILE cc_start: 0.9526 (OUTLIER) cc_final: 0.8980 (pp) REVERT: S 59 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.7989 (mtp180) REVERT: T 30 ARG cc_start: 0.7933 (mtm110) cc_final: 0.7689 (mtm110) REVERT: W 35 MET cc_start: 0.8746 (mtt) cc_final: 0.8439 (mtt) REVERT: W 99 LYS cc_start: 0.7874 (OUTLIER) cc_final: 0.7461 (tmmm) REVERT: X 96 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7621 (pm20) REVERT: X 147 TYR cc_start: 0.9145 (t80) cc_final: 0.8806 (t80) REVERT: Z 30 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7864 (tt0) REVERT: Z 39 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.7113 (mtp85) REVERT: c 165 ASP cc_start: 0.8196 (OUTLIER) cc_final: 0.7812 (t70) REVERT: d 134 GLN cc_start: 0.7834 (OUTLIER) cc_final: 0.7347 (mp10) REVERT: e 87 MET cc_start: 0.9202 (tmm) cc_final: 0.8834 (tmm) REVERT: e 111 ASP cc_start: 0.7784 (t0) cc_final: 0.7555 (t0) REVERT: f 65 ASP cc_start: 0.8519 (m-30) cc_final: 0.8238 (m-30) REVERT: g 97 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.8299 (ttpp) REVERT: h 102 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7513 (pt0) REVERT: i 263 LYS cc_start: 0.8826 (OUTLIER) cc_final: 0.8345 (ttpt) REVERT: i 282 MET cc_start: 0.9286 (mtp) cc_final: 0.9065 (mtp) REVERT: j 44 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.7901 (ttt) REVERT: j 97 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9107 (mp) REVERT: j 105 GLU cc_start: 0.9140 (OUTLIER) cc_final: 0.8781 (tt0) REVERT: l 111 ASP cc_start: 0.8794 (OUTLIER) cc_final: 0.8295 (t70) REVERT: l 140 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8937 (tt) REVERT: l 184 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8889 (tp) REVERT: l 562 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8193 (mm) REVERT: m 109 LYS cc_start: 0.7234 (tppt) cc_final: 0.6694 (mmtm) REVERT: m 135 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.8138 (t80) REVERT: o 106 LYS cc_start: 0.9182 (OUTLIER) cc_final: 0.8844 (tmtt) REVERT: p 14 GLN cc_start: 0.8381 (mt0) cc_final: 0.8141 (mt0) REVERT: p 124 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8386 (mp-120) REVERT: r 168 GLN cc_start: 0.9049 (OUTLIER) cc_final: 0.8420 (tm-30) REVERT: s 143 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.8084 (tm-30) REVERT: s 227 GLU cc_start: 0.8650 (OUTLIER) cc_final: 0.7844 (tp30) REVERT: u 37 ASP cc_start: 0.8371 (OUTLIER) cc_final: 0.8065 (t0) REVERT: v 16 GLU cc_start: 0.7357 (OUTLIER) cc_final: 0.6939 (mp0) REVERT: v 105 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7616 (tp30) REVERT: w 95 ASP cc_start: 0.9148 (OUTLIER) cc_final: 0.8718 (m-30) REVERT: w 241 TYR cc_start: 0.9094 (OUTLIER) cc_final: 0.7275 (m-80) REVERT: w 267 GLU cc_start: 0.7327 (tp30) cc_final: 0.7057 (tp30) outliers start: 272 outliers final: 144 residues processed: 1246 average time/residue: 1.6251 time to fit residues: 2602.5574 Evaluate side-chains 1256 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1070 time to evaluate : 5.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 208 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 41 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 34 GLU Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 234 GLU Chi-restraints excluded: chain J residue 370 LYS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 387 LEU Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 676 ASN Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 135 GLN Chi-restraints excluded: chain O residue 72 GLU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 225 GLU Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 99 LYS Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 82 ILE Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain d residue 161 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain e residue 151 GLU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain g residue 97 LYS Chi-restraints excluded: chain h residue 18 MET Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 173 THR Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 105 GLU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 489 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 61 GLU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 124 GLN Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 47 GLU Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 168 GLN Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 143 GLU Chi-restraints excluded: chain s residue 193 THR Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 311 THR Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 37 ASP Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 105 GLU Chi-restraints excluded: chain v residue 111 ARG Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 648 optimal weight: 0.9990 chunk 441 optimal weight: 3.9990 chunk 11 optimal weight: 4.9990 chunk 579 optimal weight: 7.9990 chunk 321 optimal weight: 0.9990 chunk 664 optimal weight: 1.9990 chunk 537 optimal weight: 1.9990 chunk 0 optimal weight: 20.0000 chunk 397 optimal weight: 6.9990 chunk 698 optimal weight: 3.9990 chunk 196 optimal weight: 0.9990 overall best weight: 1.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN H 76 GLN H 83 GLN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN O 182 ASN T 43 GLN T 122 HIS U 11 ASN Z 33 GLN c 164 ASN f 61 GLN l 25 ASN l 534 HIS r 139 GLN s 230 ASN v 54 GLN w 107 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 0.0633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 69920 Z= 0.181 Angle : 0.523 10.694 94505 Z= 0.263 Chirality : 0.041 0.195 10214 Planarity : 0.004 0.056 11774 Dihedral : 13.292 173.410 10747 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.45 % Favored : 96.48 % Rotamer: Outliers : 3.48 % Allowed : 17.31 % Favored : 79.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.07 (0.09), residues: 8172 helix: 1.64 (0.08), residues: 4296 sheet: 0.10 (0.24), residues: 440 loop : -0.35 (0.11), residues: 3436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.013 0.001 HIS T 122 PHE 0.029 0.001 PHE i 292 TYR 0.022 0.001 TYR d 63 ARG 0.008 0.000 ARG h 32 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1363 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1114 time to evaluate : 6.022 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 208 GLU cc_start: 0.8896 (OUTLIER) cc_final: 0.8676 (tp30) REVERT: B 49 ASP cc_start: 0.6551 (OUTLIER) cc_final: 0.6256 (t0) REVERT: B 90 LYS cc_start: 0.9393 (OUTLIER) cc_final: 0.8624 (mmmt) REVERT: B 208 ASP cc_start: 0.8868 (t70) cc_final: 0.8666 (t70) REVERT: I 102 LYS cc_start: 0.8500 (ttpp) cc_final: 0.8200 (tttm) REVERT: J 299 ARG cc_start: 0.7888 (ttt90) cc_final: 0.7616 (mtp85) REVERT: J 370 LYS cc_start: 0.7881 (OUTLIER) cc_final: 0.7390 (tppt) REVERT: J 373 LYS cc_start: 0.8449 (mtpm) cc_final: 0.8175 (mtpp) REVERT: M 413 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8674 (mm) REVERT: M 464 GLN cc_start: 0.7807 (tp-100) cc_final: 0.7570 (tp40) REVERT: N 78 ASP cc_start: 0.8555 (p0) cc_final: 0.8215 (p0) REVERT: N 135 GLN cc_start: 0.8597 (OUTLIER) cc_final: 0.7363 (mp-120) REVERT: O 125 LYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8685 (ttmm) REVERT: O 219 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.7242 (tpt170) REVERT: P 56 LYS cc_start: 0.8875 (OUTLIER) cc_final: 0.8630 (mtmt) REVERT: Q 185 MET cc_start: 0.9190 (OUTLIER) cc_final: 0.8499 (tpt) REVERT: Q 308 TYR cc_start: 0.8624 (OUTLIER) cc_final: 0.8167 (p90) REVERT: Q 356 ILE cc_start: 0.9506 (OUTLIER) cc_final: 0.8949 (pp) REVERT: S 59 ARG cc_start: 0.8574 (OUTLIER) cc_final: 0.7978 (mtp180) REVERT: T 30 ARG cc_start: 0.7912 (mtm110) cc_final: 0.7685 (mtm110) REVERT: V 101 LEU cc_start: 0.9145 (tp) cc_final: 0.8928 (tt) REVERT: W 35 MET cc_start: 0.8729 (mtt) cc_final: 0.8433 (mtt) REVERT: W 99 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7440 (tmmm) REVERT: X 96 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7680 (pm20) REVERT: X 147 TYR cc_start: 0.9145 (t80) cc_final: 0.8809 (t80) REVERT: Z 30 GLU cc_start: 0.8199 (tp30) cc_final: 0.7862 (tt0) REVERT: Z 39 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.7067 (mtp85) REVERT: c 165 ASP cc_start: 0.8172 (OUTLIER) cc_final: 0.7764 (t70) REVERT: d 134 GLN cc_start: 0.7811 (OUTLIER) cc_final: 0.7338 (mp10) REVERT: f 61 GLN cc_start: 0.8856 (tp-100) cc_final: 0.8216 (tp40) REVERT: f 65 ASP cc_start: 0.8502 (m-30) cc_final: 0.8280 (m-30) REVERT: g 97 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.8306 (ttpp) REVERT: h 102 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7491 (pt0) REVERT: i 263 LYS cc_start: 0.8822 (OUTLIER) cc_final: 0.8342 (ttpt) REVERT: i 282 MET cc_start: 0.9239 (mtp) cc_final: 0.9037 (mtp) REVERT: j 44 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.7900 (ttt) REVERT: j 97 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.9085 (mp) REVERT: j 105 GLU cc_start: 0.9140 (OUTLIER) cc_final: 0.8754 (tt0) REVERT: l 1 MET cc_start: 0.6145 (pp-130) cc_final: 0.5637 (pp-130) REVERT: l 111 ASP cc_start: 0.8807 (OUTLIER) cc_final: 0.8313 (t70) REVERT: l 140 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8907 (tt) REVERT: l 184 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8867 (tp) REVERT: l 385 TYR cc_start: 0.8827 (m-80) cc_final: 0.8314 (m-80) REVERT: l 562 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8182 (mm) REVERT: m 98 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.6798 (ptm) REVERT: m 109 LYS cc_start: 0.7167 (tppt) cc_final: 0.6609 (mmtm) REVERT: m 135 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8080 (t80) REVERT: o 106 LYS cc_start: 0.9173 (OUTLIER) cc_final: 0.8804 (tmtt) REVERT: p 14 GLN cc_start: 0.8380 (mt0) cc_final: 0.8171 (mt0) REVERT: r 256 TYR cc_start: 0.7973 (p90) cc_final: 0.7470 (p90) REVERT: s 227 GLU cc_start: 0.8609 (OUTLIER) cc_final: 0.7778 (tp30) REVERT: u 37 ASP cc_start: 0.8301 (OUTLIER) cc_final: 0.7997 (t0) REVERT: u 121 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7632 (t0) REVERT: v 16 GLU cc_start: 0.7347 (OUTLIER) cc_final: 0.6934 (mp0) REVERT: v 105 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7615 (tp30) REVERT: w 95 ASP cc_start: 0.9073 (OUTLIER) cc_final: 0.8644 (m-30) REVERT: w 241 TYR cc_start: 0.9108 (OUTLIER) cc_final: 0.7429 (m-80) REVERT: w 267 GLU cc_start: 0.7268 (tp30) cc_final: 0.7015 (tp30) outliers start: 249 outliers final: 139 residues processed: 1254 average time/residue: 1.5999 time to fit residues: 2586.8974 Evaluate side-chains 1260 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1084 time to evaluate : 6.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 208 GLU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 41 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 22 SER Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 370 LYS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 95 LYS Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 676 ASN Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 135 GLN Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 72 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 52 ASP Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 225 GLU Chi-restraints excluded: chain Q residue 62 LYS Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 99 LYS Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 114 LYS Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 176 LYS Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 82 ILE Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain d residue 161 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain e residue 151 GLU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain g residue 97 LYS Chi-restraints excluded: chain h residue 18 MET Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 105 GLU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 489 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 61 GLU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 146 LEU Chi-restraints excluded: chain s residue 193 THR Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 311 THR Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 37 ASP Chi-restraints excluded: chain u residue 121 ASP Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 105 GLU Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 261 optimal weight: 6.9990 chunk 700 optimal weight: 1.9990 chunk 153 optimal weight: 3.9990 chunk 456 optimal weight: 5.9990 chunk 192 optimal weight: 6.9990 chunk 778 optimal weight: 8.9990 chunk 646 optimal weight: 8.9990 chunk 360 optimal weight: 9.9990 chunk 64 optimal weight: 2.9990 chunk 257 optimal weight: 10.0000 chunk 408 optimal weight: 10.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN H 76 GLN H 83 GLN K 75 ASN L 88 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN T 43 GLN T 122 HIS U 11 ASN V 134 GLN Z 33 GLN i 147 GLN ** i 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 50 ASN l 25 ASN p 124 GLN r 43 ASN r 139 GLN s 230 ASN v 54 GLN w 107 GLN ** w 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8758 moved from start: 0.0721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.086 69920 Z= 0.430 Angle : 0.650 12.707 94505 Z= 0.327 Chirality : 0.047 0.222 10214 Planarity : 0.005 0.058 11774 Dihedral : 13.488 171.421 10742 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.16 % Favored : 95.78 % Rotamer: Outliers : 4.20 % Allowed : 16.79 % Favored : 79.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.09), residues: 8172 helix: 1.28 (0.08), residues: 4299 sheet: 0.02 (0.24), residues: 427 loop : -0.49 (0.11), residues: 3446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP u 86 HIS 0.011 0.001 HIS T 122 PHE 0.025 0.002 PHE i 292 TYR 0.030 0.002 TYR Q 308 ARG 0.009 0.001 ARG h 32 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1381 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1080 time to evaluate : 6.122 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 49 ASP cc_start: 0.6777 (OUTLIER) cc_final: 0.6301 (t0) REVERT: B 90 LYS cc_start: 0.9417 (OUTLIER) cc_final: 0.8725 (mmmt) REVERT: B 110 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8580 (tp30) REVERT: B 208 ASP cc_start: 0.8898 (t70) cc_final: 0.8410 (t0) REVERT: C 191 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8214 (ttm170) REVERT: E 34 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7887 (mt-10) REVERT: I 102 LYS cc_start: 0.8528 (ttpp) cc_final: 0.8232 (tttm) REVERT: J 234 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7327 (mp0) REVERT: J 299 ARG cc_start: 0.7877 (ttt90) cc_final: 0.7651 (ttt-90) REVERT: J 370 LYS cc_start: 0.7966 (OUTLIER) cc_final: 0.7551 (tppt) REVERT: L 69 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7689 (pp20) REVERT: M 39 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7345 (tm-30) REVERT: N 78 ASP cc_start: 0.8692 (p0) cc_final: 0.8366 (p0) REVERT: O 125 LYS cc_start: 0.8944 (OUTLIER) cc_final: 0.8716 (ttmm) REVERT: O 219 ARG cc_start: 0.7975 (OUTLIER) cc_final: 0.7686 (mmm160) REVERT: P 56 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8613 (mtmt) REVERT: P 173 MET cc_start: 0.9416 (mmm) cc_final: 0.9136 (mmp) REVERT: Q 73 LYS cc_start: 0.7772 (mtpp) cc_final: 0.7381 (mttt) REVERT: Q 308 TYR cc_start: 0.8820 (OUTLIER) cc_final: 0.8285 (p90) REVERT: S 59 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8029 (mtp180) REVERT: T 30 ARG cc_start: 0.7894 (mtm110) cc_final: 0.7615 (mtm110) REVERT: T 61 GLU cc_start: 0.8809 (tt0) cc_final: 0.8607 (tt0) REVERT: U 39 THR cc_start: 0.8551 (OUTLIER) cc_final: 0.8241 (m) REVERT: W 35 MET cc_start: 0.8794 (mtt) cc_final: 0.8543 (mtt) REVERT: W 99 LYS cc_start: 0.7883 (OUTLIER) cc_final: 0.7598 (tmmm) REVERT: X 77 GLU cc_start: 0.8041 (tp30) cc_final: 0.7827 (tp30) REVERT: X 96 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7617 (pm20) REVERT: X 147 TYR cc_start: 0.9190 (t80) cc_final: 0.8839 (t80) REVERT: Z 30 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7953 (tt0) REVERT: Z 39 ARG cc_start: 0.8657 (OUTLIER) cc_final: 0.7405 (mtp85) REVERT: c 165 ASP cc_start: 0.8256 (OUTLIER) cc_final: 0.7920 (t70) REVERT: d 134 GLN cc_start: 0.7869 (OUTLIER) cc_final: 0.7576 (mp10) REVERT: f 61 GLN cc_start: 0.8998 (tp-100) cc_final: 0.8342 (tp40) REVERT: g 97 LYS cc_start: 0.8640 (OUTLIER) cc_final: 0.8337 (ttpp) REVERT: i 263 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8473 (ttpt) REVERT: i 282 MET cc_start: 0.9389 (mtp) cc_final: 0.9166 (mtp) REVERT: i 318 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7675 (mm-30) REVERT: j 44 MET cc_start: 0.8400 (OUTLIER) cc_final: 0.7907 (ttt) REVERT: j 97 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9116 (mp) REVERT: l 111 ASP cc_start: 0.8816 (OUTLIER) cc_final: 0.8367 (t70) REVERT: l 140 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.8958 (tt) REVERT: l 184 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8889 (tp) REVERT: l 562 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8297 (mm) REVERT: m 98 MET cc_start: 0.7078 (OUTLIER) cc_final: 0.6830 (ptm) REVERT: m 109 LYS cc_start: 0.7216 (tppt) cc_final: 0.6671 (mmtm) REVERT: m 135 PHE cc_start: 0.8771 (OUTLIER) cc_final: 0.8326 (t80) REVERT: o 106 LYS cc_start: 0.9193 (OUTLIER) cc_final: 0.8857 (tmtt) REVERT: p 14 GLN cc_start: 0.8358 (OUTLIER) cc_final: 0.8125 (mt0) REVERT: p 49 ASP cc_start: 0.8067 (OUTLIER) cc_final: 0.7827 (m-30) REVERT: r 47 GLU cc_start: 0.7295 (OUTLIER) cc_final: 0.7055 (pt0) REVERT: r 103 GLN cc_start: 0.9280 (OUTLIER) cc_final: 0.9078 (tt0) REVERT: r 168 GLN cc_start: 0.9134 (OUTLIER) cc_final: 0.8531 (tm-30) REVERT: r 256 TYR cc_start: 0.8046 (p90) cc_final: 0.7534 (p90) REVERT: s 143 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.8061 (tm-30) REVERT: s 227 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.7835 (tp30) REVERT: v 16 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7037 (mp0) REVERT: v 105 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7669 (tp30) REVERT: w 95 ASP cc_start: 0.9199 (OUTLIER) cc_final: 0.8774 (m-30) REVERT: w 241 TYR cc_start: 0.9104 (OUTLIER) cc_final: 0.7576 (m-80) REVERT: w 267 GLU cc_start: 0.7339 (tp30) cc_final: 0.7106 (tp30) outliers start: 301 outliers final: 170 residues processed: 1247 average time/residue: 1.6326 time to fit residues: 2612.2826 Evaluate side-chains 1267 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1054 time to evaluate : 5.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 110 GLU Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 131 GLU Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 41 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 22 SER Chi-restraints excluded: chain E residue 34 GLU Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 46 LYS Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 234 GLU Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain J residue 370 LYS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 69 GLU Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 387 LEU Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 676 ASN Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 80 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 72 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 52 ASP Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 225 GLU Chi-restraints excluded: chain Q residue 62 LYS Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 236 LEU Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 270 ASN Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 84 ILE Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 99 LYS Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain Z residue 33 GLN Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 98 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain e residue 151 GLU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain g residue 97 LYS Chi-restraints excluded: chain h residue 18 MET Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 173 THR Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain i residue 271 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 359 MET Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 489 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 22 SER Chi-restraints excluded: chain m residue 64 MET Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 61 GLU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 14 GLN Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 49 ASP Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 124 GLN Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 47 GLU Chi-restraints excluded: chain r residue 89 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 168 GLN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 273 SER Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 143 GLU Chi-restraints excluded: chain s residue 193 THR Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 311 THR Chi-restraints excluded: chain s residue 313 SER Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 59 CYS Chi-restraints excluded: chain v residue 105 GLU Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 750 optimal weight: 0.9990 chunk 87 optimal weight: 20.0000 chunk 443 optimal weight: 3.9990 chunk 568 optimal weight: 0.6980 chunk 440 optimal weight: 1.9990 chunk 655 optimal weight: 10.0000 chunk 434 optimal weight: 0.0040 chunk 775 optimal weight: 0.0570 chunk 485 optimal weight: 0.7980 chunk 473 optimal weight: 5.9990 chunk 358 optimal weight: 0.0070 overall best weight: 0.3128 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN A 418 GLN F 25 GLN F 76 ASN G 142 GLN H 76 GLN J 341 GLN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN N 52 ASN T 43 GLN U 11 ASN V 134 GLN Z 33 GLN i 147 GLN l 25 ASN r 139 GLN r 175 ASN s 230 ASN v 54 GLN w 107 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.0868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 69920 Z= 0.131 Angle : 0.513 11.838 94505 Z= 0.257 Chirality : 0.039 0.207 10214 Planarity : 0.004 0.058 11774 Dihedral : 12.577 172.998 10741 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.19 % Favored : 96.73 % Rotamer: Outliers : 2.46 % Allowed : 18.83 % Favored : 78.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.11 (0.09), residues: 8172 helix: 1.68 (0.08), residues: 4288 sheet: 0.12 (0.24), residues: 429 loop : -0.33 (0.11), residues: 3455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP u 86 HIS 0.004 0.001 HIS u 77 PHE 0.030 0.001 PHE i 292 TYR 0.024 0.001 TYR Z 19 ARG 0.011 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1313 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1137 time to evaluate : 5.992 Fit side-chains revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 49 ASP cc_start: 0.6545 (OUTLIER) cc_final: 0.6236 (t0) REVERT: J 299 ARG cc_start: 0.7905 (ttt90) cc_final: 0.7590 (mtp85) REVERT: J 373 LYS cc_start: 0.8407 (mtpm) cc_final: 0.8134 (mtpp) REVERT: L 69 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7601 (pp20) REVERT: M 108 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8479 (mtpp) REVERT: M 464 GLN cc_start: 0.7868 (tp40) cc_final: 0.7635 (tp-100) REVERT: O 219 ARG cc_start: 0.7856 (OUTLIER) cc_final: 0.7206 (tpt170) REVERT: P 56 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8600 (mtmt) REVERT: Q 308 TYR cc_start: 0.8494 (OUTLIER) cc_final: 0.7994 (p90) REVERT: Q 356 ILE cc_start: 0.9484 (OUTLIER) cc_final: 0.8961 (pp) REVERT: W 35 MET cc_start: 0.8686 (mtt) cc_final: 0.8414 (mtt) REVERT: X 77 GLU cc_start: 0.7932 (tp30) cc_final: 0.7722 (tp30) REVERT: X 96 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7577 (pm20) REVERT: X 137 LYS cc_start: 0.9069 (ptpt) cc_final: 0.8707 (ptpt) REVERT: X 147 TYR cc_start: 0.9138 (t80) cc_final: 0.8824 (t80) REVERT: Y 76 ASP cc_start: 0.7764 (m-30) cc_final: 0.7516 (m-30) REVERT: Z 30 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7874 (tt0) REVERT: Z 86 TYR cc_start: 0.5522 (t80) cc_final: 0.5265 (t80) REVERT: c 165 ASP cc_start: 0.8143 (OUTLIER) cc_final: 0.7778 (t70) REVERT: f 61 GLN cc_start: 0.8885 (tp-100) cc_final: 0.8513 (tp40) REVERT: f 65 ASP cc_start: 0.8606 (m-30) cc_final: 0.8085 (m-30) REVERT: h 55 GLU cc_start: 0.8685 (OUTLIER) cc_final: 0.8430 (mt-10) REVERT: h 74 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.8158 (mtpt) REVERT: h 83 ARG cc_start: 0.7919 (ttp-170) cc_final: 0.7389 (tmm-80) REVERT: h 92 TYR cc_start: 0.5973 (t80) cc_final: 0.5673 (t80) REVERT: j 4 MET cc_start: 0.8426 (OUTLIER) cc_final: 0.8174 (mmt) REVERT: j 44 MET cc_start: 0.8292 (OUTLIER) cc_final: 0.7836 (ttt) REVERT: j 97 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.9084 (mp) REVERT: l 140 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8869 (tt) REVERT: l 385 TYR cc_start: 0.8783 (m-80) cc_final: 0.8373 (m-80) REVERT: l 562 LEU cc_start: 0.8482 (OUTLIER) cc_final: 0.8122 (mm) REVERT: m 98 MET cc_start: 0.7073 (OUTLIER) cc_final: 0.6851 (ptm) REVERT: m 109 LYS cc_start: 0.7106 (tppt) cc_final: 0.6547 (mmtm) REVERT: p 14 GLN cc_start: 0.8382 (mt0) cc_final: 0.8162 (mt0) REVERT: r 256 TYR cc_start: 0.7926 (p90) cc_final: 0.7445 (p90) REVERT: s 227 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.7796 (tp30) REVERT: u 87 THR cc_start: 0.8547 (m) cc_final: 0.8251 (m) REVERT: u 155 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7738 (pp20) REVERT: v 16 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6859 (mp0) REVERT: w 95 ASP cc_start: 0.8994 (OUTLIER) cc_final: 0.8569 (m-30) REVERT: w 267 GLU cc_start: 0.7210 (tp30) cc_final: 0.6976 (tp30) outliers start: 176 outliers final: 81 residues processed: 1236 average time/residue: 1.5900 time to fit residues: 2533.6183 Evaluate side-chains 1198 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1096 time to evaluate : 5.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain I residue 19 ASP Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 69 GLU Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 108 LYS Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 80 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 55 GLU Chi-restraints excluded: chain h residue 74 LYS Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 27 MET Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 273 SER Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain u residue 155 GLU Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 72 ASP Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 480 optimal weight: 0.0470 chunk 309 optimal weight: 0.9980 chunk 463 optimal weight: 6.9990 chunk 233 optimal weight: 4.9990 chunk 152 optimal weight: 0.0470 chunk 150 optimal weight: 10.0000 chunk 493 optimal weight: 1.9990 chunk 528 optimal weight: 2.9990 chunk 383 optimal weight: 4.9990 chunk 72 optimal weight: 5.9990 chunk 609 optimal weight: 6.9990 overall best weight: 1.2180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN B 59 GLN F 25 GLN F 76 ASN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN T 43 GLN U 11 ASN V 134 GLN Z 33 GLN l 25 ASN r 139 GLN s 230 ASN s 258 ASN v 54 GLN w 107 GLN ** w 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8693 moved from start: 0.0870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 69920 Z= 0.174 Angle : 0.526 12.405 94505 Z= 0.262 Chirality : 0.040 0.204 10214 Planarity : 0.004 0.060 11774 Dihedral : 12.302 172.879 10735 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.45 % Favored : 96.49 % Rotamer: Outliers : 2.14 % Allowed : 19.56 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.17 (0.09), residues: 8172 helix: 1.72 (0.08), residues: 4296 sheet: 0.15 (0.24), residues: 451 loop : -0.29 (0.11), residues: 3425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.006 0.001 HIS J 37 PHE 0.030 0.001 PHE i 292 TYR 0.034 0.001 TYR d 63 ARG 0.014 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1257 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1104 time to evaluate : 6.143 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 49 ASP cc_start: 0.6539 (OUTLIER) cc_final: 0.6224 (t0) REVERT: J 299 ARG cc_start: 0.7930 (ttt90) cc_final: 0.7624 (mtp85) REVERT: J 373 LYS cc_start: 0.8416 (mtpm) cc_final: 0.8139 (mtpp) REVERT: L 69 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7610 (pp20) REVERT: O 219 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7233 (tpt170) REVERT: P 56 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8640 (mtmt) REVERT: Q 308 TYR cc_start: 0.8570 (OUTLIER) cc_final: 0.8021 (p90) REVERT: Q 356 ILE cc_start: 0.9503 (OUTLIER) cc_final: 0.8952 (pp) REVERT: W 35 MET cc_start: 0.8657 (mtt) cc_final: 0.8396 (mtt) REVERT: X 96 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7586 (pm20) REVERT: X 137 LYS cc_start: 0.9063 (ptpt) cc_final: 0.8837 (ptpp) REVERT: X 147 TYR cc_start: 0.9148 (t80) cc_final: 0.8791 (t80) REVERT: Z 30 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7935 (tt0) REVERT: Z 86 TYR cc_start: 0.5506 (t80) cc_final: 0.5260 (t80) REVERT: c 165 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7752 (t70) REVERT: e 87 MET cc_start: 0.9205 (tmm) cc_final: 0.8849 (tmm) REVERT: f 61 GLN cc_start: 0.8912 (tp-100) cc_final: 0.8534 (tp40) REVERT: f 65 ASP cc_start: 0.8532 (m-30) cc_final: 0.8153 (m-30) REVERT: g 51 ARG cc_start: 0.8360 (mpt180) cc_final: 0.8120 (mpt90) REVERT: h 83 ARG cc_start: 0.7933 (ttp-170) cc_final: 0.7444 (tmm-80) REVERT: h 92 TYR cc_start: 0.6058 (t80) cc_final: 0.5834 (t80) REVERT: i 21 MET cc_start: 0.8936 (OUTLIER) cc_final: 0.8725 (mtt) REVERT: i 318 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.7663 (mm-30) REVERT: j 4 MET cc_start: 0.8351 (OUTLIER) cc_final: 0.8088 (mmt) REVERT: j 44 MET cc_start: 0.8329 (OUTLIER) cc_final: 0.7864 (ttt) REVERT: j 97 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9093 (mp) REVERT: l 111 ASP cc_start: 0.8794 (OUTLIER) cc_final: 0.8299 (t70) REVERT: l 140 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8869 (tt) REVERT: l 385 TYR cc_start: 0.8802 (m-80) cc_final: 0.8370 (m-80) REVERT: l 562 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8254 (mm) REVERT: m 98 MET cc_start: 0.7089 (OUTLIER) cc_final: 0.6862 (ptm) REVERT: m 109 LYS cc_start: 0.7093 (tppt) cc_final: 0.6543 (mmtm) REVERT: p 14 GLN cc_start: 0.8374 (mt0) cc_final: 0.8150 (mt0) REVERT: s 227 GLU cc_start: 0.8568 (OUTLIER) cc_final: 0.7759 (tp30) REVERT: u 87 THR cc_start: 0.8617 (m) cc_final: 0.8307 (m) REVERT: v 16 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6976 (mp0) REVERT: w 95 ASP cc_start: 0.9043 (OUTLIER) cc_final: 0.8657 (m-30) REVERT: w 239 ASN cc_start: 0.8836 (m110) cc_final: 0.8626 (m-40) REVERT: w 241 TYR cc_start: 0.9079 (OUTLIER) cc_final: 0.7386 (m-80) REVERT: w 267 GLU cc_start: 0.7254 (tp30) cc_final: 0.7025 (tp30) outliers start: 153 outliers final: 94 residues processed: 1199 average time/residue: 1.6141 time to fit residues: 2492.6529 Evaluate side-chains 1201 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1086 time to evaluate : 5.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 69 GLU Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 265 THR Chi-restraints excluded: chain M residue 400 ILE Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 628 GLU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 80 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 30 ARG Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain i residue 21 MET Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 22 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 273 SER Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 705 optimal weight: 0.9980 chunk 743 optimal weight: 0.6980 chunk 678 optimal weight: 4.9990 chunk 723 optimal weight: 3.9990 chunk 435 optimal weight: 10.0000 chunk 314 optimal weight: 2.9990 chunk 567 optimal weight: 1.9990 chunk 221 optimal weight: 6.9990 chunk 653 optimal weight: 6.9990 chunk 683 optimal weight: 3.9990 chunk 720 optimal weight: 0.6980 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 418 GLN F 25 GLN F 76 ASN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN T 43 GLN U 11 ASN V 134 GLN X 142 GLN Z 33 GLN c 164 ASN i 147 GLN l 25 ASN p 124 GLN r 139 GLN s 230 ASN v 54 GLN w 107 GLN ** w 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.0873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 69920 Z= 0.188 Angle : 0.534 13.220 94505 Z= 0.266 Chirality : 0.041 0.198 10214 Planarity : 0.004 0.060 11774 Dihedral : 12.079 172.777 10731 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.45 % Favored : 96.48 % Rotamer: Outliers : 2.39 % Allowed : 19.52 % Favored : 78.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.15 (0.09), residues: 8172 helix: 1.69 (0.08), residues: 4301 sheet: 0.18 (0.24), residues: 441 loop : -0.30 (0.11), residues: 3430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.006 0.001 HIS J 37 PHE 0.029 0.001 PHE i 292 TYR 0.036 0.001 TYR d 63 ARG 0.012 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1253 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1082 time to evaluate : 6.181 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 49 ASP cc_start: 0.6527 (OUTLIER) cc_final: 0.6221 (t0) REVERT: B 77 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8449 (tp) REVERT: B 208 ASP cc_start: 0.8763 (t70) cc_final: 0.8405 (t0) REVERT: J 299 ARG cc_start: 0.7935 (ttt90) cc_final: 0.7627 (mtp85) REVERT: J 373 LYS cc_start: 0.8437 (mtpm) cc_final: 0.8160 (mtpp) REVERT: L 69 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7621 (pp20) REVERT: N 135 GLN cc_start: 0.8578 (OUTLIER) cc_final: 0.7356 (mp-120) REVERT: O 219 ARG cc_start: 0.7881 (OUTLIER) cc_final: 0.7243 (tpt170) REVERT: P 56 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8630 (mtmt) REVERT: Q 308 TYR cc_start: 0.8583 (OUTLIER) cc_final: 0.8031 (p90) REVERT: Q 356 ILE cc_start: 0.9509 (OUTLIER) cc_final: 0.8952 (pp) REVERT: W 35 MET cc_start: 0.8656 (mtt) cc_final: 0.8322 (mtt) REVERT: X 96 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7593 (pm20) REVERT: X 137 LYS cc_start: 0.9062 (ptpt) cc_final: 0.8843 (ptpp) REVERT: X 147 TYR cc_start: 0.9155 (t80) cc_final: 0.8802 (t80) REVERT: Z 30 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7877 (tt0) REVERT: Z 86 TYR cc_start: 0.5568 (t80) cc_final: 0.5309 (t80) REVERT: c 165 ASP cc_start: 0.8148 (OUTLIER) cc_final: 0.7731 (t70) REVERT: d 134 GLN cc_start: 0.7797 (OUTLIER) cc_final: 0.7338 (mp10) REVERT: e 87 MET cc_start: 0.9218 (tmm) cc_final: 0.8845 (tmm) REVERT: f 61 GLN cc_start: 0.8935 (tp-100) cc_final: 0.8341 (tp40) REVERT: f 65 ASP cc_start: 0.8559 (m-30) cc_final: 0.7930 (m-30) REVERT: g 51 ARG cc_start: 0.8381 (mpt180) cc_final: 0.8138 (mpt90) REVERT: h 55 GLU cc_start: 0.8706 (OUTLIER) cc_final: 0.8474 (mt-10) REVERT: h 74 LYS cc_start: 0.8421 (OUTLIER) cc_final: 0.7828 (mtmm) REVERT: h 83 ARG cc_start: 0.7879 (ttp-170) cc_final: 0.7490 (tmm-80) REVERT: h 92 TYR cc_start: 0.6057 (t80) cc_final: 0.5815 (t80) REVERT: h 99 LEU cc_start: 0.8349 (mp) cc_final: 0.7941 (mt) REVERT: i 21 MET cc_start: 0.8922 (OUTLIER) cc_final: 0.8704 (mtt) REVERT: i 318 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.7650 (mm-30) REVERT: j 4 MET cc_start: 0.8354 (OUTLIER) cc_final: 0.8043 (mmt) REVERT: j 44 MET cc_start: 0.8340 (OUTLIER) cc_final: 0.7874 (ttt) REVERT: j 97 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.9101 (mp) REVERT: l 111 ASP cc_start: 0.8807 (OUTLIER) cc_final: 0.8312 (t70) REVERT: l 140 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8859 (tt) REVERT: l 385 TYR cc_start: 0.8831 (m-80) cc_final: 0.8342 (m-80) REVERT: l 562 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8211 (mm) REVERT: m 98 MET cc_start: 0.7097 (OUTLIER) cc_final: 0.6873 (ptm) REVERT: m 109 LYS cc_start: 0.7088 (tppt) cc_final: 0.6537 (mmtm) REVERT: m 135 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8131 (t80) REVERT: o 106 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8835 (tmtt) REVERT: p 14 GLN cc_start: 0.8384 (mt0) cc_final: 0.8168 (mt0) REVERT: p 124 GLN cc_start: 0.8594 (OUTLIER) cc_final: 0.8371 (mp-120) REVERT: s 227 GLU cc_start: 0.8559 (OUTLIER) cc_final: 0.7751 (tp30) REVERT: u 87 THR cc_start: 0.8688 (m) cc_final: 0.8350 (m) REVERT: v 16 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6979 (mp0) REVERT: w 63 ASP cc_start: 0.8599 (OUTLIER) cc_final: 0.8389 (m-30) REVERT: w 95 ASP cc_start: 0.9147 (OUTLIER) cc_final: 0.8692 (m-30) REVERT: w 239 ASN cc_start: 0.8809 (m110) cc_final: 0.8583 (m-40) REVERT: w 241 TYR cc_start: 0.9084 (OUTLIER) cc_final: 0.7394 (m-80) REVERT: w 267 GLU cc_start: 0.7296 (tp30) cc_final: 0.7078 (tp30) outliers start: 171 outliers final: 100 residues processed: 1186 average time/residue: 1.6133 time to fit residues: 2466.3696 Evaluate side-chains 1197 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 1067 time to evaluate : 5.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain B residue 77 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 69 GLU Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 265 THR Chi-restraints excluded: chain M residue 466 LEU Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 80 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 135 GLN Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 84 ILE Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 82 ILE Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 55 GLU Chi-restraints excluded: chain h residue 74 LYS Chi-restraints excluded: chain i residue 21 MET Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 22 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 124 GLN Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 273 SER Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 72 ASP Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 474 optimal weight: 5.9990 chunk 764 optimal weight: 0.0870 chunk 466 optimal weight: 10.0000 chunk 362 optimal weight: 5.9990 chunk 531 optimal weight: 0.8980 chunk 801 optimal weight: 7.9990 chunk 738 optimal weight: 2.9990 chunk 638 optimal weight: 10.0000 chunk 66 optimal weight: 6.9990 chunk 493 optimal weight: 6.9990 chunk 391 optimal weight: 0.2980 overall best weight: 2.0562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN G 142 GLN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN T 43 GLN U 11 ASN U 62 ASN X 142 GLN Z 33 GLN ** i 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 25 ASN r 139 GLN s 230 ASN v 54 GLN w 107 GLN ** w 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8711 moved from start: 0.0837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 69920 Z= 0.235 Angle : 0.559 13.831 94505 Z= 0.279 Chirality : 0.042 0.200 10214 Planarity : 0.004 0.065 11774 Dihedral : 12.017 172.468 10728 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.57 % Favored : 96.37 % Rotamer: Outliers : 2.28 % Allowed : 19.56 % Favored : 78.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.09), residues: 8172 helix: 1.63 (0.08), residues: 4303 sheet: 0.18 (0.24), residues: 441 loop : -0.32 (0.11), residues: 3428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.007 0.001 HIS J 37 PHE 0.029 0.001 PHE i 292 TYR 0.040 0.001 TYR d 63 ARG 0.014 0.000 ARG H 96 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1225 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1062 time to evaluate : 6.233 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 49 ASP cc_start: 0.6530 (OUTLIER) cc_final: 0.6204 (t0) REVERT: B 90 LYS cc_start: 0.9379 (OUTLIER) cc_final: 0.8642 (mmmt) REVERT: B 110 GLU cc_start: 0.9183 (OUTLIER) cc_final: 0.8653 (tp30) REVERT: B 208 ASP cc_start: 0.8768 (t70) cc_final: 0.8416 (t0) REVERT: J 299 ARG cc_start: 0.7940 (ttt90) cc_final: 0.7634 (mtp85) REVERT: J 373 LYS cc_start: 0.8469 (mtpm) cc_final: 0.8192 (mtpp) REVERT: L 69 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7641 (pp20) REVERT: O 219 ARG cc_start: 0.7889 (OUTLIER) cc_final: 0.7249 (tpt170) REVERT: P 56 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8647 (mtmt) REVERT: Q 308 TYR cc_start: 0.8663 (OUTLIER) cc_final: 0.8125 (p90) REVERT: Q 356 ILE cc_start: 0.9527 (OUTLIER) cc_final: 0.8988 (pp) REVERT: W 35 MET cc_start: 0.8667 (mtt) cc_final: 0.8409 (mtt) REVERT: X 96 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7601 (pm20) REVERT: X 137 LYS cc_start: 0.9055 (ptpt) cc_final: 0.8843 (ptpp) REVERT: X 147 TYR cc_start: 0.9163 (t80) cc_final: 0.8811 (t80) REVERT: Z 30 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7946 (tt0) REVERT: Z 86 TYR cc_start: 0.5706 (t80) cc_final: 0.5418 (t80) REVERT: c 165 ASP cc_start: 0.8172 (OUTLIER) cc_final: 0.7792 (t70) REVERT: d 134 GLN cc_start: 0.7811 (OUTLIER) cc_final: 0.7352 (mp10) REVERT: e 87 MET cc_start: 0.9218 (tmm) cc_final: 0.8882 (tmm) REVERT: f 61 GLN cc_start: 0.8923 (tp-100) cc_final: 0.8550 (tp40) REVERT: f 65 ASP cc_start: 0.8563 (m-30) cc_final: 0.8163 (m-30) REVERT: g 51 ARG cc_start: 0.8404 (mpt180) cc_final: 0.8160 (mpt90) REVERT: h 55 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8497 (mt-10) REVERT: h 74 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.7832 (mtmm) REVERT: h 83 ARG cc_start: 0.7882 (ttp-170) cc_final: 0.7507 (tmm-80) REVERT: h 99 LEU cc_start: 0.8362 (mp) cc_final: 0.7948 (mt) REVERT: i 318 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7651 (mm-30) REVERT: j 44 MET cc_start: 0.8351 (OUTLIER) cc_final: 0.7884 (ttt) REVERT: j 97 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9097 (mp) REVERT: l 111 ASP cc_start: 0.8781 (OUTLIER) cc_final: 0.8283 (t70) REVERT: l 140 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8885 (tt) REVERT: l 562 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8280 (mm) REVERT: m 98 MET cc_start: 0.7107 (OUTLIER) cc_final: 0.6878 (ptm) REVERT: m 109 LYS cc_start: 0.7101 (tppt) cc_final: 0.6546 (mmtm) REVERT: m 135 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8178 (t80) REVERT: o 106 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8843 (tmtt) REVERT: p 14 GLN cc_start: 0.8395 (mt0) cc_final: 0.8169 (mt0) REVERT: s 227 GLU cc_start: 0.8569 (OUTLIER) cc_final: 0.7758 (tp30) REVERT: u 37 ASP cc_start: 0.8297 (t0) cc_final: 0.8026 (t0) REVERT: u 87 THR cc_start: 0.8789 (m) cc_final: 0.8421 (m) REVERT: v 16 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.7016 (mp0) REVERT: w 63 ASP cc_start: 0.8616 (OUTLIER) cc_final: 0.8413 (m-30) REVERT: w 95 ASP cc_start: 0.9173 (OUTLIER) cc_final: 0.8738 (m-30) REVERT: w 239 ASN cc_start: 0.8855 (m110) cc_final: 0.8640 (m-40) REVERT: w 241 TYR cc_start: 0.9107 (OUTLIER) cc_final: 0.7437 (m-80) REVERT: w 267 GLU cc_start: 0.7307 (tp30) cc_final: 0.7094 (tp30) outliers start: 163 outliers final: 117 residues processed: 1167 average time/residue: 1.6343 time to fit residues: 2455.8256 Evaluate side-chains 1205 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1061 time to evaluate : 5.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 49 ASP Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 110 GLU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 41 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain F residue 24 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 18 ARG Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 363 THR Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 69 GLU Chi-restraints excluded: chain L residue 146 ASP Chi-restraints excluded: chain M residue 265 THR Chi-restraints excluded: chain M residue 466 LEU Chi-restraints excluded: chain M residue 534 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 80 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain O residue 219 ARG Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 62 LYS Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 84 ILE Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 118 ILE Chi-restraints excluded: chain X residue 133 ILE Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Z residue 14 MET Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 33 GLN Chi-restraints excluded: chain Z residue 34 GLU Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 82 VAL Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 9 LYS Chi-restraints excluded: chain b residue 82 ILE Chi-restraints excluded: chain b residue 96 THR Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 165 ASP Chi-restraints excluded: chain d residue 25 SER Chi-restraints excluded: chain d residue 134 GLN Chi-restraints excluded: chain e residue 63 ASP Chi-restraints excluded: chain e residue 115 GLN Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain h residue 5 ASP Chi-restraints excluded: chain h residue 55 GLU Chi-restraints excluded: chain h residue 74 LYS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 87 THR Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain j residue 86 THR Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain l residue 111 ASP Chi-restraints excluded: chain l residue 133 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 405 ASN Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 22 SER Chi-restraints excluded: chain m residue 86 ASN Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 167 VAL Chi-restraints excluded: chain n residue 8 VAL Chi-restraints excluded: chain n residue 56 THR Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 106 LYS Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 273 SER Chi-restraints excluded: chain r residue 304 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 59 CYS Chi-restraints excluded: chain v residue 72 ASP Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 507 optimal weight: 3.9990 chunk 680 optimal weight: 2.9990 chunk 195 optimal weight: 8.9990 chunk 588 optimal weight: 0.1980 chunk 94 optimal weight: 0.0270 chunk 177 optimal weight: 4.9990 chunk 639 optimal weight: 0.7980 chunk 267 optimal weight: 7.9990 chunk 656 optimal weight: 5.9990 chunk 80 optimal weight: 3.9990 chunk 117 optimal weight: 2.9990 overall best weight: 1.4042 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 GLN F 76 ASN K 75 ASN L 88 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 678 GLN T 43 GLN U 11 ASN V 134 GLN c 164 ASN l 25 ASN p 124 GLN r 139 GLN s 230 ASN v 54 GLN w 107 GLN ** w 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.116481 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.094998 restraints weight = 91865.263| |-----------------------------------------------------------------------------| r_work (start): 0.2956 rms_B_bonded: 1.28 r_work: 0.2856 rms_B_bonded: 1.73 restraints_weight: 0.5000 r_work: 0.2755 rms_B_bonded: 2.90 restraints_weight: 0.2500 r_work (final): 0.2755 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2762 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2762 r_free = 0.2762 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.61 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2762 r_free = 0.2762 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.67 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2762 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8698 moved from start: 0.0830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 69920 Z= 0.217 Angle : 0.608 59.197 94505 Z= 0.316 Chirality : 0.041 0.194 10214 Planarity : 0.004 0.062 11774 Dihedral : 12.013 172.425 10728 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.49 % Favored : 96.44 % Rotamer: Outliers : 2.43 % Allowed : 19.61 % Favored : 77.96 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.09), residues: 8172 helix: 1.62 (0.08), residues: 4302 sheet: 0.18 (0.24), residues: 441 loop : -0.32 (0.11), residues: 3429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.007 0.001 HIS J 37 PHE 0.029 0.001 PHE i 292 TYR 0.035 0.001 TYR d 63 ARG 0.012 0.000 ARG H 96 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32346.49 seconds wall clock time: 559 minutes 17.79 seconds (33557.79 seconds total)