Starting phenix.real_space_refine on Fri Feb 16 04:02:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w0h_32242/02_2024/7w0h_32242_updated.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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 41 5.49 5 Mg 1 5.21 5 S 474 5.16 5 C 43232 2.51 5 N 11085 2.21 5 O 11988 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 129": "OE1" <-> "OE2" Residue "A GLU 333": "OE1" <-> "OE2" Residue "B GLU 120": "OE1" <-> "OE2" Residue "C TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 187": "OE1" <-> "OE2" Residue "E GLU 42": "OE1" <-> "OE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E GLU 91": "OE1" <-> "OE2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F GLU 74": "OE1" <-> "OE2" Residue "F GLU 92": "OE1" <-> "OE2" Residue "G GLU 117": "OE1" <-> "OE2" Residue "G GLU 129": "OE1" <-> "OE2" Residue "G GLU 136": "OE1" <-> "OE2" Residue "G GLU 143": "OE1" <-> "OE2" Residue "H GLU 106": "OE1" <-> "OE2" Residue "J GLU 87": "OE1" <-> "OE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J GLU 158": "OE1" <-> "OE2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "L GLU 139": "OE1" <-> "OE2" Residue "M GLU 44": "OE1" <-> "OE2" Residue "M GLU 188": "OE1" <-> "OE2" Residue "M GLU 211": "OE1" <-> "OE2" Residue "M GLU 283": "OE1" <-> "OE2" Residue "M GLU 320": "OE1" <-> "OE2" Residue "N GLU 50": "OE1" <-> "OE2" Residue "O GLU 150": "OE1" <-> "OE2" Residue "P GLU 167": "OE1" <-> "OE2" Residue "P GLU 169": "OE1" <-> "OE2" Residue "P GLU 194": "OE1" <-> "OE2" Residue "Q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 212": "OE1" <-> "OE2" Residue "Q GLU 259": "OE1" <-> "OE2" Residue "S GLU 49": "OE1" <-> "OE2" Residue "V GLU 138": "OE1" <-> "OE2" Residue "W GLU 66": "OE1" <-> "OE2" Residue "W GLU 92": "OE1" <-> "OE2" Residue "X GLU 117": "OE1" <-> "OE2" Residue "Y GLU 41": "OE1" <-> "OE2" Residue "a GLU 103": "OE1" <-> "OE2" Residue "a GLU 111": "OE1" <-> "OE2" Residue "a GLU 155": "OE1" <-> "OE2" Residue "b GLU 17": "OE1" <-> "OE2" Residue "b GLU 99": "OE1" <-> "OE2" Residue "b GLU 115": "OE1" <-> "OE2" Residue "b GLU 122": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "c GLU 185": "OE1" <-> "OE2" Residue "d GLU 12": "OE1" <-> "OE2" Residue "e GLU 62": "OE1" <-> "OE2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "g PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "h GLU 55": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "i GLU 274": "OE1" <-> "OE2" Residue "i GLU 318": "OE1" <-> "OE2" Residue "j GLU 68": "OE1" <-> "OE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "j GLU 112": "OE1" <-> "OE2" Residue "l GLU 207": "OE1" <-> "OE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 170": "OE1" <-> "OE2" Residue "n GLU 33": "OE1" <-> "OE2" Residue "n GLU 53": "OE1" <-> "OE2" Residue "n GLU 54": "OE1" <-> "OE2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "o GLU 35": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o GLU 113": "OE1" <-> "OE2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "p GLU 68": "OE1" <-> "OE2" Residue "p GLU 70": "OE1" <-> "OE2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 134": "OE1" <-> "OE2" Residue "p GLU 152": "OE1" <-> "OE2" Residue "r GLU 123": "OE1" <-> "OE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s GLU 59": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "u GLU 6": "OE1" <-> "OE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v GLU 45": "OE1" <-> "OE2" Residue "v GLU 83": "OE1" <-> "OE2" Residue "v GLU 91": "OE1" <-> "OE2" Residue "v GLU 103": "OE1" <-> "OE2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "w GLU 76": "OE1" <-> "OE2" Residue "w GLU 303": "OE1" <-> "OE2" Residue "w GLU 333": "OE1" <-> "OE2" Residue "w GLU 345": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 66850 Number of models: 1 Model: "" Number of chains: 70 Chain: "A" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3318 Classifications: {'peptide': 431} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 409} 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: 1244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1244 Classifications: {'peptide': 156} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} 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: "E" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 971 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "F" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 691 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} Chain: "G" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 678 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 27 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 20 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: 2356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2356 Classifications: {'peptide': 297} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 280} Chain breaks: 3 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "K" Number of atoms: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 355 Classifications: {'peptide': 42} Link IDs: {'PTRANS': 3, 'TRANS': 38} 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: 5290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5290 Classifications: {'peptide': 690} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 32, 'TRANS': 657} 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: "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: 3377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3377 Classifications: {'peptide': 419} Link IDs: {'PTRANS': 27, 'TRANS': 391} Chain breaks: 2 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: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 567 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} 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: 699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 699 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 597 Classifications: {'peptide': 70} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 63} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Z" Number of atoms: 674 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 674 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "a" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1165 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 10, 'TRANS': 129} Chain: "b" Number of atoms: 875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 875 Classifications: {'peptide': 103} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 91} Chain breaks: 1 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: "c" Number of atoms: 1299 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1299 Classifications: {'peptide': 156} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 135} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 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: 890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 890 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 10, 'TRANS': 96} Chain: "f" Number of atoms: 344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 344 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 40} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 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: 797 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 797 Classifications: {'peptide': 99} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 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: 4785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 603, 4785 Classifications: {'peptide': 603} Link IDs: {'PTRANS': 28, 'TRANS': 574} Chain: "m" Number of atoms: 951 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 951 Classifications: {'peptide': 129} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 126} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 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: 1529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1529 Classifications: {'peptide': 178} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 160} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 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: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2394 Classifications: {'peptide': 303} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 281} Chain breaks: 1 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: 1028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1028 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 26 Chain: "w" Number of atoms: 2581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2581 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FMN': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 107 Unusual residues: {'PEE': 1, 'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 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: "J" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} 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: "N" 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: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 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: "U" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 94 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 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: 143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 143 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 9 Chain: "b" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 46 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 5 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: 113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 113 Unusual residues: {'CDL': 1, 'PEE': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 38 Chain: "j" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 186 Unusual residues: {'CDL': 1, 'PEE': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 16 Chain: "o" Number of atoms: 68 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 68 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 32 Chain: "r" Number of atoms: 349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 349 Unusual residues: {'CDL': 2, 'PEE': 1, 'PLX': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "s" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {' UQ': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {' UQ:plan-11': 1, ' 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: 35 Chain: "u" Number of atoms: 78 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 78 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 22 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 2706 SG CYS A 382 48.835 49.510 175.915 1.00 58.03 S ATOM 3048 SG CYS A 425 48.019 46.070 181.651 1.00 44.21 S ATOM 2726 SG CYS A 385 45.576 45.413 175.903 1.00 61.35 S ATOM 2687 SG CYS A 379 43.836 50.628 179.816 1.00 71.57 S ATOM 3949 SG CYS B 113 38.253 66.685 141.331 1.00 48.16 S ATOM 3968 SG CYS B 116 43.416 63.813 144.914 1.00 48.55 S ATOM 3991 SG CYS B 119 44.369 66.705 139.630 1.00 47.43 S ATOM 4320 SG CYS B 162 41.457 60.959 140.360 1.00 50.12 S ATOM 4018 SG CYS B 123 50.756 69.173 134.984 1.00 43.99 S ATOM 4244 SG CYS B 152 48.775 67.676 129.127 1.00 47.41 S ATOM 4291 SG CYS B 158 46.532 63.915 133.842 1.00 38.40 S ATOM 4270 SG CYS B 155 52.600 63.890 132.435 1.00 55.92 S ATOM 5708 SG CYS C 166 54.894 67.368 124.859 1.00 40.53 S ATOM 4978 SG CYS C 71 60.105 67.376 121.267 1.00 47.15 S ATOM 4984 SG CYS C 72 56.614 69.186 119.121 1.00 47.26 S ATOM 4978 SG CYS C 71 60.105 67.376 121.267 1.00 47.15 S ATOM 5478 SG CYS C 136 57.958 71.739 123.728 1.00 57.64 S ATOM 14516 SG CYS M 131 42.677 63.771 157.257 1.00 67.70 S ATOM 14495 SG CYS M 128 46.123 59.277 153.971 1.00 45.49 S ATOM 14556 SG CYS M 137 48.289 62.363 159.313 1.00 47.82 S ATOM 14888 SG CYS M 179 46.565 62.270 170.419 1.00 45.39 S ATOM 15242 SG CYS M 226 43.643 65.202 166.093 1.00 61.82 S ATOM 14912 SG CYS M 182 41.303 65.345 172.238 1.00 51.08 S ATOM 14865 SG CYS M 176 40.792 59.927 168.665 1.00 46.75 S ATOM 14113 SG CYS M 78 57.958 57.245 173.764 1.00 51.77 S ATOM 14214 SG CYS M 92 56.409 59.079 176.548 1.00 55.78 S ATOM 14002 SG CYS M 64 52.051 59.259 173.918 1.00 48.48 S ATOM 14088 SG CYS M 75 52.938 57.342 170.964 1.00 52.33 S ATOM 21045 SG CYS O 135 31.861 32.773 183.950 1.00 68.46 S ATOM 21079 SG CYS O 140 31.510 29.383 184.744 1.00 84.53 S ATOM 21359 SG CYS O 176 36.230 34.578 186.363 1.00 83.02 S ATOM 21382 SG CYS O 180 36.318 31.011 186.498 1.00 71.97 S ATOM 28040 SG CYS T 86 30.478 53.600 149.194 1.00 64.91 S ATOM 28218 SG CYS T 111 31.605 56.733 150.056 1.00 68.26 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.59 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.59 Time building chain proxies: 26.60, per 1000 atoms: 0.40 Number of scatterers: 66850 At special positions: 0 Unit cell: (219.137, 218.063, 232.027, 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 474 16.00 P 41 15.00 Mg 1 11.99 O 11988 8.00 N 11085 7.00 C 43232 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.03 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.03 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.03 Simple disulfide: pdb=" SG CYS h 33 " - pdb=" SG CYS h 66 " distance=2.03 Simple disulfide: pdb=" SG CYS h 43 " - pdb=" SG CYS h 56 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.03 Simple disulfide: pdb=" SG CYS v 69 " - pdb=" SG CYS v 80 " distance=2.03 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: 21.48 Conformation dependent library (CDL) restraints added in 9.3 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb=" FES O 301 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb=" SF4 A 501 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb=" SF4 C 301 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb="FE3 SF4 C 301 " - pdb=" NE2 HIS Q 223 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb=" SF4 M 802 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " 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=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15286 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 330 helices and 29 sheets defined 52.2% alpha, 4.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.14 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 70 Processing helix chain 'A' and resid 73 through 83 Processing helix chain 'A' and resid 95 through 102 removed outlier: 3.554A pdb=" N PHE A 101 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 132 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 179 Processing helix chain 'A' and resid 205 through 207 No H-bonds generated for 'chain 'A' and resid 205 through 207' Processing helix chain 'A' and resid 209 through 217 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 Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 259 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 334 removed outlier: 4.680A pdb=" N THR A 334 " --> pdb=" O SER A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 376 Processing helix chain 'A' and resid 383 through 401 removed outlier: 3.856A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 3.791A pdb=" N ASP A 410 " --> pdb=" O ALA A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 457 Proline residue: A 434 - end of helix Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 77 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 211 removed outlier: 5.723A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N LEU B 210 " --> pdb=" O GLN B 206 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TYR B 211 " --> pdb=" O ALA B 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 111 through 123 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 135 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 190 through 195 Processing helix chain 'E' and resid 25 through 50 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 3.962A 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: 4.499A 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 47 removed outlier: 4.656A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N TYR F 41 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N VAL F 42 " --> pdb=" O LYS F 39 " (cutoff:3.500A) 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 96 Processing helix chain 'G' and resid 76 through 89 removed outlier: 3.893A pdb=" N LYS G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) 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: 4.099A 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 66 through 72 Processing helix chain 'H' and resid 77 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 '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: 4.222A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 97 Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 119 Processing helix chain 'J' and resid 141 through 145 Processing helix chain 'J' and resid 147 through 158 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 212 through 219 removed outlier: 3.864A pdb=" N PHE J 217 " --> pdb=" O PHE J 213 " (cutoff:3.500A) Processing helix chain 'J' and resid 242 through 254 Processing helix chain 'J' and resid 273 through 283 Processing helix chain 'J' and resid 317 through 322 Processing helix chain 'J' and resid 335 through 338 Processing helix chain 'J' and resid 345 through 356 removed outlier: 4.408A pdb=" N ILE J 350 " --> pdb=" O GLU J 346 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLU J 351 " --> pdb=" O LEU J 347 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 80 Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.755A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 71 No H-bonds generated for 'chain 'L' and resid 69 through 71' Processing helix chain 'L' and resid 120 through 123 removed outlier: 4.309A pdb=" N ASN L 123 " --> pdb=" O PRO L 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 120 through 123' Processing helix chain 'L' and resid 131 through 140 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 Processing helix chain 'M' and resid 107 through 122 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: 4.013A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) 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 359 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 removed outlier: 3.771A pdb=" N GLU M 395 " --> pdb=" O ALA M 392 " (cutoff:3.500A) 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 467 Processing helix chain 'M' and resid 478 through 482 Processing helix chain 'M' and resid 486 through 504 Processing helix chain 'M' and resid 521 through 527 Processing helix chain 'M' and resid 535 through 539 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 16 Processing helix chain 'N' and resid 20 through 30 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 Processing helix chain 'O' and resid 75 through 90 removed outlier: 4.188A pdb=" N LEU O 80 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Proline residue: O 81 - end of helix 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 removed outlier: 3.689A pdb=" N LEU O 149 " --> pdb=" O SER O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 180 through 182 No H-bonds generated for 'chain 'O' and resid 180 through 182' Processing helix chain 'O' and resid 198 through 210 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 3.525A pdb=" N VAL P 93 " --> pdb=" O PRO P 90 " (cutoff:3.500A) removed outlier: 4.744A 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 174 removed outlier: 3.519A pdb=" N ASN P 164 " --> pdb=" O LYS P 161 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N PHE P 174 " --> pdb=" O TRP P 171 " (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 48 removed outlier: 4.008A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLY Q 48 " --> pdb=" O ALA Q 44 " (cutoff:3.500A) Processing helix chain 'Q' and resid 57 through 60 removed outlier: 4.087A pdb=" N HIS Q 60 " --> pdb=" O GLU Q 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 57 through 60' Processing helix chain 'Q' and resid 120 through 126 removed outlier: 4.190A pdb=" N GLU Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR Q 126 " --> pdb=" O LYS Q 122 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 139 Proline residue: Q 134 - end of helix removed outlier: 4.369A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG Q 138 " --> pdb=" O PRO Q 134 " (cutoff:3.500A) 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: 4.365A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 241 through 248 Processing helix chain 'Q' and resid 251 through 262 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: 4.270A 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 326 through 349 Processing helix chain 'Q' and resid 368 through 373 Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 439 removed outlier: 4.403A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 453 removed outlier: 4.243A pdb=" N VAL Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA Q 449 " --> pdb=" O ALA Q 445 " (cutoff:3.500A) Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 31 Proline residue: S 7 - end of helix removed outlier: 4.525A pdb=" N ILE S 18 " --> pdb=" O CYS S 15 " (cutoff:3.500A) Proline residue: S 19 - end of helix removed outlier: 4.542A pdb=" N THR S 30 " --> pdb=" O HIS S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 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 3 through 13 Processing helix chain 'U' and resid 17 through 34 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 11 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 removed outlier: 3.663A pdb=" N THR V 121 " --> pdb=" O TYR V 117 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 99 removed outlier: 3.792A pdb=" N LEU W 43 " --> pdb=" O GLY W 39 " (cutoff:3.500A) Proline residue: W 73 - end of helix removed outlier: 3.834A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 125 Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.274A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 6.125A 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 135 No H-bonds generated for 'chain 'X' and resid 132 through 135' Processing helix chain 'X' and resid 141 through 152 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 78 through 81 No H-bonds generated for 'chain 'Y' and resid 78 through 81' Processing helix chain 'Z' and resid 29 through 39 removed outlier: 3.726A pdb=" N ARG Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 53 removed outlier: 4.844A pdb=" N TRP Z 51 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) Processing helix chain 'Z' and resid 56 through 58 No H-bonds generated for 'chain 'Z' and resid 56 through 58' Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 89 Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 116 through 124 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 65 through 73 removed outlier: 3.501A pdb=" N VAL b 72 " --> pdb=" O SER b 68 " (cutoff:3.500A) 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 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 126 through 149 Processing helix chain 'd' and resid 29 through 57 removed outlier: 4.368A 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 116 Processing helix chain 'd' and resid 118 through 124 removed outlier: 3.703A pdb=" N TYR d 121 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N ARG d 122 " --> pdb=" O GLU d 119 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASN d 124 " --> pdb=" O TYR d 121 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 175 Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 101 through 107 Processing helix chain 'e' and resid 116 through 131 Processing helix chain 'f' and resid 41 through 73 Processing helix chain 'g' and resid 4 through 6 No H-bonds generated for 'chain 'g' and resid 4 through 6' 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 Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'g' and resid 111 through 113 No H-bonds generated for 'chain 'g' and resid 111 through 113' Processing helix chain 'h' and resid 6 through 10 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 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 99 Processing helix chain 'i' and resid 3 through 22 Processing helix chain 'i' and resid 26 through 44 removed outlier: 3.718A pdb=" N ILE i 41 " --> pdb=" O LEU i 37 " (cutoff:3.500A) Proline residue: i 42 - end of helix 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: 4.292A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.785A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix removed outlier: 3.658A pdb=" N VAL i 141 " --> pdb=" O ALA i 137 " (cutoff:3.500A) Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.916A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 193 removed outlier: 3.542A pdb=" N ALA i 192 " --> pdb=" O GLY i 188 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL i 193 " --> pdb=" O TRP i 189 " (cutoff:3.500A) Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.956A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) 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: 4.396A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 309 through 315 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 345 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 24 Processing helix chain 'j' and resid 53 through 78 Proline residue: j 74 - end of helix removed outlier: 5.887A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 21 Processing helix chain 'k' and resid 26 through 50 Processing helix chain 'k' and resid 54 through 85 removed outlier: 3.939A 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 'l' and resid 3 through 23 removed outlier: 4.088A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.766A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 28 Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.741A 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: 3.831A 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 removed outlier: 3.523A pdb=" N GLY l 148 " --> pdb=" O TRP l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.912A 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: 4.292A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.732A 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 252 through 262 removed outlier: 4.423A pdb=" N GLY l 256 " --> pdb=" O VAL l 253 " (cutoff:3.500A) Processing helix chain 'l' and resid 264 through 267 No H-bonds generated for 'chain 'l' and resid 264 through 267' Processing helix chain 'l' and resid 272 through 294 removed outlier: 4.280A 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: 3.668A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (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 381 Processing helix chain 'l' and resid 389 through 400 removed outlier: 4.592A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 Processing helix chain 'l' and resid 448 through 471 removed outlier: 3.641A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.261A 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: 4.219A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.840A 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 547 Proline residue: l 530 - end of helix removed outlier: 4.153A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N LEU l 536 " --> pdb=" O MET l 533 " (cutoff:3.500A) Proline residue: l 537 - end of helix removed outlier: 3.683A pdb=" N LYS l 547 " --> pdb=" O MET l 544 " (cutoff:3.500A) 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 Processing helix chain 'm' and resid 50 through 74 removed outlier: 3.901A pdb=" N LEU m 61 " --> pdb=" O PHE m 57 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LEU m 65 " --> pdb=" O LEU m 61 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N VAL m 66 " --> pdb=" O GLY m 62 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 148 removed outlier: 4.248A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N SER m 148 " --> pdb=" O ALA m 144 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 Processing helix chain 'n' and resid 8 through 34 removed outlier: 6.762A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.697A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 27 through 51 Processing helix chain 'o' and resid 63 through 73 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: 5.440A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 62 Processing helix chain 'p' and resid 66 through 73 Processing helix chain 'p' and resid 93 through 96 removed outlier: 4.352A pdb=" N CYS p 96 " --> pdb=" O ARG p 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 93 through 96' 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: 3.783A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS p 138 " --> pdb=" O GLU p 134 " (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 16 Proline residue: r 7 - end of helix removed outlier: 4.185A pdb=" N LEU r 12 " --> pdb=" O THR r 8 " (cutoff:3.500A) Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.357A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 80 removed outlier: 3.846A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.866A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 135 removed outlier: 4.872A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.500A 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: 3.542A pdb=" N THR r 153 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY r 156 " --> pdb=" O TYR r 152 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 3.697A pdb=" N VAL r 162 " --> pdb=" O LEU r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 204 removed outlier: 4.132A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.169A 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 248 removed outlier: 5.057A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) Processing helix chain 'r' and resid 253 through 257 Processing helix chain 'r' and resid 259 through 277 removed outlier: 4.413A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.605A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (cutoff:3.500A) 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: 3.898A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR r 413 " --> pdb=" O MET r 410 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR r 414 " --> pdb=" O LEU r 411 " (cutoff:3.500A) removed outlier: 3.508A 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 removed outlier: 4.479A pdb=" N LEU r 449 " --> pdb=" O LEU r 445 " (cutoff:3.500A) Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 3 through 32 Proline residue: s 12 - end of helix removed outlier: 3.744A pdb=" N THR s 21 " --> pdb=" O VAL s 17 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) 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: 4.333A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 4.393A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 3.923A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 removed outlier: 3.834A pdb=" N THR s 168 " --> pdb=" O LEU s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 177 No H-bonds generated for 'chain 's' and resid 174 through 177' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 218 through 242 Processing helix chain 's' and resid 252 through 274 Processing helix chain 's' and resid 282 through 311 removed outlier: 5.002A pdb=" N LEU s 294 " --> pdb=" O TRP s 290 " (cutoff:3.500A) Proline residue: s 295 - end of helix Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 22 through 27 Processing helix chain 'u' and resid 29 through 35 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 79 through 91 Processing helix chain 'u' and resid 101 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 27 through 29 No H-bonds generated for 'chain 'v' and resid 27 through 29' 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 45 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 93 through 97 removed outlier: 3.859A 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 167 through 176 Processing helix chain 'w' and resid 181 through 197 removed outlier: 5.125A 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 266 through 275 Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 304 No H-bonds generated for 'chain 'w' and resid 301 through 304' Processing helix chain 'w' and resid 306 through 309 removed outlier: 4.049A pdb=" N THR w 309 " --> pdb=" O ASN w 306 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 306 through 309' Processing helix chain 'w' and resid 321 through 332 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: 7.196A pdb=" N TYR A 112 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N ALA A 243 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VAL A 114 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.356A 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 101 through 103 Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 5.939A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 64 through 68 removed outlier: 6.449A pdb=" N VAL C 102 " --> pdb=" O MET C 65 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N PHE C 67 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N ILE C 104 " --> pdb=" O PHE C 67 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.457A 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 58 Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.542A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= I, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= J, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= K, first strand: chain 'M' and resid 79 through 81 Processing sheet with id= L, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= M, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= N, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= O, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= P, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.835A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 8.277A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 472 through 476 removed outlier: 6.427A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= S, first strand: chain 'N' and resid 60 through 63 removed outlier: 6.451A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'O' and resid 169 through 174 removed outlier: 7.097A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS O 135 " --> pdb=" O MET O 185 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N MET O 185 " --> pdb=" O CYS O 135 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.724A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU P 84 " --> pdb=" O ARG P 142 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N LYS P 144 " --> pdb=" O LEU P 84 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE P 86 " --> pdb=" O LYS P 144 " (cutoff:3.500A) removed outlier: 8.618A pdb=" N TYR P 146 " --> pdb=" O ILE P 86 " (cutoff:3.500A) removed outlier: 8.680A pdb=" N ILE P 88 " --> pdb=" O TYR P 146 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= W, first strand: chain 'Q' and resid 80 through 84 removed outlier: 3.772A pdb=" N ARG Q 96 " --> pdb=" O HIS Q 112 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS Q 108 " --> pdb=" O GLU Q 100 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= Y, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= Z, first strand: chain 'l' and resid 69 through 71 Processing sheet with id= AA, first strand: chain 'l' and resid 62 through 67 removed outlier: 3.517A pdb=" N ASN l 65 " --> pdb=" O LEU l 78 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.737A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= AB Processing sheet with id= AC, first strand: chain 'w' and resid 84 through 86 2903 hydrogen bonds defined for protein. 8079 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 24.40 Time building geometry restraints manager: 23.63 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: 27260 1.40 - 1.62: 40299 1.62 - 1.84: 852 1.84 - 2.06: 0 2.06 - 2.29: 80 Bond restraints: 68491 Sorted by residual: bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.299 0.225 2.00e-02 2.50e+03 1.26e+02 bond pdb=" C18 UQ s 401 " pdb=" C19 UQ s 401 " ideal model delta sigma weight residual 1.336 1.556 -0.220 2.00e-02 2.50e+03 1.21e+02 bond pdb=" C13 UQ s 401 " pdb=" C14 UQ s 401 " ideal model delta sigma weight residual 1.335 1.549 -0.214 2.00e-02 2.50e+03 1.15e+02 bond pdb=" C8 UQ s 401 " pdb=" C9 UQ s 401 " ideal model delta sigma weight residual 1.334 1.540 -0.206 2.00e-02 2.50e+03 1.06e+02 bond pdb=" C4' ADP w 401 " pdb=" O4' ADP w 401 " ideal model delta sigma weight residual 1.426 1.618 -0.192 2.00e-02 2.50e+03 9.20e+01 ... (remaining 68486 not shown) Histogram of bond angle deviations from ideal: 73.58 - 85.74: 76 85.74 - 97.91: 1 97.91 - 110.08: 11122 110.08 - 122.24: 72154 122.24 - 134.41: 9251 Bond angle restraints: 92604 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 107.74 123.26 -15.52 1.95e+00 2.62e-01 6.31e+01 angle pdb=" C5B NDP J 401 " pdb=" O5B NDP J 401 " pdb=" PA NDP J 401 " ideal model delta sigma weight residual 103.84 117.92 -14.08 1.91e+00 2.73e-01 5.41e+01 angle pdb=" C11 CDL a 201 " pdb=" CA5 CDL a 201 " pdb=" OA6 CDL a 201 " ideal model delta sigma weight residual 111.33 120.71 -9.38 1.32e+00 5.72e-01 5.03e+01 angle pdb=" C51 CDL a 201 " pdb=" CB5 CDL a 201 " pdb=" OB6 CDL a 201 " ideal model delta sigma weight residual 111.33 120.31 -8.98 1.32e+00 5.72e-01 4.61e+01 angle pdb=" C51 CDL r 504 " pdb=" CB5 CDL r 504 " pdb=" OB6 CDL r 504 " ideal model delta sigma weight residual 111.33 120.30 -8.97 1.32e+00 5.72e-01 4.61e+01 ... (remaining 92599 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 39944 35.96 - 71.92: 1577 71.92 - 107.87: 112 107.87 - 143.83: 25 143.83 - 179.79: 13 Dihedral angle restraints: 41671 sinusoidal: 17970 harmonic: 23701 Sorted by residual: dihedral pdb=" CA GLU C 126 " pdb=" C GLU C 126 " pdb=" N PRO C 127 " pdb=" CA PRO C 127 " ideal model delta harmonic sigma weight residual 0.00 39.25 -39.25 0 5.00e+00 4.00e-02 6.16e+01 dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual -60.00 112.52 -172.52 1 2.00e+01 2.50e-03 4.78e+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 257.59 87.88 169.71 1 2.00e+01 2.50e-03 4.76e+01 ... (remaining 41668 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 9214 0.076 - 0.152: 793 0.152 - 0.227: 22 0.227 - 0.303: 3 0.303 - 0.379: 2 Chirality restraints: 10034 Sorted by residual: 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 3.59e+00 chirality pdb=" C3D NDP J 401 " pdb=" C2D NDP J 401 " pdb=" C4D NDP J 401 " pdb=" O3D NDP J 401 " both_signs ideal model delta sigma weight residual False -2.71 -2.40 -0.30 2.00e-01 2.50e+01 2.31e+00 chirality pdb=" CA THR Q 178 " pdb=" N THR Q 178 " pdb=" C THR Q 178 " pdb=" CB THR Q 178 " both_signs ideal model delta sigma weight residual False 2.53 2.25 0.27 2.00e-01 2.50e+01 1.89e+00 ... (remaining 10031 not shown) Planarity restraints: 11558 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2N NDP J 401 " 0.122 2.00e-02 2.50e+03 2.51e-01 7.88e+02 pdb=" C3N NDP J 401 " 0.419 2.00e-02 2.50e+03 pdb=" C4N NDP J 401 " -0.057 2.00e-02 2.50e+03 pdb=" C7N NDP J 401 " -0.284 2.00e-02 2.50e+03 pdb=" N1N NDP J 401 " -0.200 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ s 401 " 0.153 2.00e-02 2.50e+03 2.04e-01 5.20e+02 pdb=" C13 UQ s 401 " -0.083 2.00e-02 2.50e+03 pdb=" C14 UQ s 401 " -0.351 2.00e-02 2.50e+03 pdb=" C15 UQ s 401 " 0.052 2.00e-02 2.50e+03 pdb=" C16 UQ s 401 " 0.228 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 401 " -0.156 2.00e-02 2.50e+03 2.03e-01 5.14e+02 pdb=" C18 UQ s 401 " 0.089 2.00e-02 2.50e+03 pdb=" C19 UQ s 401 " 0.345 2.00e-02 2.50e+03 pdb=" C20 UQ s 401 " -0.051 2.00e-02 2.50e+03 pdb=" C21 UQ s 401 " -0.228 2.00e-02 2.50e+03 ... (remaining 11555 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 4316 2.73 - 3.27: 67322 3.27 - 3.82: 111841 3.82 - 4.36: 134280 4.36 - 4.90: 233519 Nonbonded interactions: 551278 Sorted by model distance: nonbonded pdb=" O2' FMN A 502 " pdb=" O4' FMN A 502 " model vdw 2.191 2.440 nonbonded pdb=" O SER l 6 " pdb=" OG1 THR l 10 " model vdw 2.198 2.440 nonbonded pdb=" O TYR i 298 " pdb=" OG1 THR i 303 " model vdw 2.201 2.440 nonbonded pdb=" O TRP I 14 " pdb=" NH2 ARG W 28 " model vdw 2.208 2.520 nonbonded pdb=" OG SER C 146 " pdb=" O 2MR Q 118 " model vdw 2.211 2.440 ... (remaining 551273 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 95 or (resid 96 through 97 and (name N or name \ CA or name C or name O or name CB )) or resid 98 through 156 or resid 201)) selection = (chain 'X' and ((resid 69 through 71 and (name N or name CA or name C or name O \ or name CB )) or resid 72 through 149 or (resid 150 through 153 and (name N or n \ ame CA or name C or name O or name CB )) or resid 154 or (resid 155 through 156 \ and (name N or name CA or name C or name O or name CB )) 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=0.59 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: 1.650 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 9.820 Check model and map are aligned: 0.760 Set scattering table: 0.480 Process input model: 161.760 Find NCS groups from input model: 2.210 Set up NCS constraints: 0.310 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: 0.030 Load rotamer database and sin/cos tables:2.790 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 179.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8780 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 : 0.007 0.314 68491 Z= 0.436 Angle : 0.766 16.971 92604 Z= 0.385 Chirality : 0.042 0.379 10034 Planarity : 0.006 0.251 11558 Dihedral : 18.609 179.788 26364 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.97 % Favored : 96.00 % Rotamer: Outliers : 0.20 % Allowed : 18.29 % Favored : 81.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.10), residues: 8027 helix: 1.86 (0.08), residues: 4251 sheet: 0.12 (0.25), residues: 423 loop : -0.46 (0.11), residues: 3353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.006 0.001 HIS G 103 PHE 0.029 0.001 PHE l 335 TYR 0.025 0.001 TYR b 88 ARG 0.008 0.000 ARG m 173 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1247 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 1233 time to evaluate : 5.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 162 TYR cc_start: 0.9433 (m-80) cc_final: 0.9126 (m-80) REVERT: G 132 ASP cc_start: 0.7632 (t70) cc_final: 0.7337 (t70) REVERT: Q 185 MET cc_start: 0.9439 (tpt) cc_final: 0.9202 (tpt) REVERT: Q 215 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8672 (tm-30) REVERT: W 5 LYS cc_start: 0.8337 (ttmt) cc_final: 0.8097 (tppt) REVERT: W 50 MET cc_start: 0.9350 (mmp) cc_final: 0.9091 (mmt) REVERT: Y 59 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8667 (mm-30) REVERT: c 143 MET cc_start: 0.8812 (tpp) cc_final: 0.8357 (tpp) REVERT: l 1 MET cc_start: 0.7552 (ppp) cc_final: 0.7242 (ppp) REVERT: r 256 TYR cc_start: 0.8696 (OUTLIER) cc_final: 0.7242 (p90) REVERT: v 76 ASN cc_start: 0.9057 (t0) cc_final: 0.8850 (t0) outliers start: 14 outliers final: 8 residues processed: 1239 average time/residue: 0.6873 time to fit residues: 1454.4248 Evaluate side-chains 1197 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1188 time to evaluate : 5.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain W residue 100 ASP Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain u residue 90 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 669 optimal weight: 2.9990 chunk 601 optimal weight: 1.9990 chunk 333 optimal weight: 0.9990 chunk 205 optimal weight: 0.7980 chunk 405 optimal weight: 9.9990 chunk 321 optimal weight: 4.9990 chunk 621 optimal weight: 3.9990 chunk 240 optimal weight: 0.7980 chunk 377 optimal weight: 5.9990 chunk 462 optimal weight: 10.0000 chunk 720 optimal weight: 0.8980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN I 25 GLN K 75 ASN M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN Q 79 ASN Z 59 ASN d 124 ASN i 235 ASN i 322 GLN o 79 ASN p 53 ASN ** r 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 47 ASN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8777 moved from start: 0.0400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 68491 Z= 0.176 Angle : 0.517 10.438 92604 Z= 0.256 Chirality : 0.040 0.178 10034 Planarity : 0.004 0.058 11558 Dihedral : 14.863 176.211 10404 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.12 % Favored : 95.85 % Rotamer: Outliers : 1.74 % Allowed : 17.59 % Favored : 80.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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: 1.27 (0.10), residues: 8027 helix: 1.90 (0.08), residues: 4250 sheet: 0.12 (0.25), residues: 427 loop : -0.42 (0.11), residues: 3350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.009 0.001 HIS Q 223 PHE 0.027 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.005 0.000 ARG m 173 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1347 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1224 time to evaluate : 6.095 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 51 ASP cc_start: 0.8496 (t0) cc_final: 0.8290 (t0) REVERT: E 91 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.8236 (tt0) REVERT: G 123 GLU cc_start: 0.8349 (mt-10) cc_final: 0.8056 (mt-10) REVERT: G 125 GLU cc_start: 0.8908 (tm-30) cc_final: 0.8668 (tm-30) REVERT: M 509 ASP cc_start: 0.7355 (p0) cc_final: 0.6925 (p0) REVERT: N 116 ASN cc_start: 0.8924 (t0) cc_final: 0.8683 (t0) REVERT: W 50 MET cc_start: 0.9336 (mmp) cc_final: 0.9102 (mmt) REVERT: Y 59 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8676 (mm-30) REVERT: c 84 GLN cc_start: 0.8576 (tm-30) cc_final: 0.8334 (tm-30) REVERT: i 268 GLN cc_start: 0.8575 (tm-30) cc_final: 0.8373 (tt0) REVERT: l 1 MET cc_start: 0.7473 (ppp) cc_final: 0.7194 (pmm) REVERT: l 359 MET cc_start: 0.8983 (mtt) cc_final: 0.8688 (mtm) REVERT: m 3 MET cc_start: 0.4692 (tpp) cc_final: 0.3666 (tpp) REVERT: o 113 GLU cc_start: 0.8578 (tp30) cc_final: 0.7717 (tp30) REVERT: o 117 GLN cc_start: 0.7944 (mm-40) cc_final: 0.7521 (mm-40) REVERT: r 256 TYR cc_start: 0.8685 (OUTLIER) cc_final: 0.7082 (p90) REVERT: s 22 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8959 (tp) REVERT: v 76 ASN cc_start: 0.9054 (t0) cc_final: 0.8826 (t0) REVERT: v 88 ASP cc_start: 0.8977 (m-30) cc_final: 0.8411 (m-30) REVERT: w 223 ASN cc_start: 0.8318 (t0) cc_final: 0.7872 (t0) REVERT: w 227 MET cc_start: 0.8604 (mpp) cc_final: 0.8069 (mpp) outliers start: 123 outliers final: 64 residues processed: 1290 average time/residue: 0.6395 time to fit residues: 1417.5267 Evaluate side-chains 1263 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 1196 time to evaluate : 6.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 45 GLU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain E residue 91 GLU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain Y residue 39 HIS Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 124 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain m residue 143 ILE Chi-restraints excluded: chain n residue 46 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain w residue 56 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 400 optimal weight: 0.7980 chunk 223 optimal weight: 6.9990 chunk 599 optimal weight: 5.9990 chunk 490 optimal weight: 0.7980 chunk 198 optimal weight: 0.8980 chunk 721 optimal weight: 5.9990 chunk 779 optimal weight: 8.9990 chunk 642 optimal weight: 9.9990 chunk 715 optimal weight: 3.9990 chunk 245 optimal weight: 5.9990 chunk 578 optimal weight: 4.9990 overall best weight: 2.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 277 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 524 ASN p 53 ASN ** r 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 255 ASN s 169 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8808 moved from start: 0.0589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 68491 Z= 0.280 Angle : 0.539 10.648 92604 Z= 0.268 Chirality : 0.042 0.188 10034 Planarity : 0.004 0.058 11558 Dihedral : 13.920 171.293 10394 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.41 % Favored : 95.58 % Rotamer: Outliers : 2.50 % Allowed : 17.76 % Favored : 79.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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: 1.22 (0.10), residues: 8027 helix: 1.85 (0.08), residues: 4267 sheet: 0.04 (0.25), residues: 426 loop : -0.44 (0.11), residues: 3334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.010 0.001 HIS Q 223 PHE 0.029 0.001 PHE i 292 TYR 0.020 0.001 TYR e 128 ARG 0.006 0.000 ARG m 173 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1376 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1200 time to evaluate : 6.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9587 (OUTLIER) cc_final: 0.9387 (mt) REVERT: F 43 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.8176 (pm20) REVERT: F 94 VAL cc_start: 0.9236 (t) cc_final: 0.9017 (p) REVERT: G 117 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7693 (mt-10) REVERT: G 125 GLU cc_start: 0.8925 (tm-30) cc_final: 0.8638 (tm-30) REVERT: L 78 ARG cc_start: 0.8724 (ttp80) cc_final: 0.7933 (ttt90) REVERT: M 133 GLN cc_start: 0.9300 (OUTLIER) cc_final: 0.8722 (tp40) REVERT: M 197 THR cc_start: 0.9510 (OUTLIER) cc_final: 0.9278 (p) REVERT: M 509 ASP cc_start: 0.7457 (p0) cc_final: 0.6869 (p0) REVERT: N 48 TYR cc_start: 0.9190 (m-80) cc_final: 0.8900 (m-80) REVERT: N 116 ASN cc_start: 0.8951 (t0) cc_final: 0.8728 (t0) REVERT: O 89 GLN cc_start: 0.8905 (OUTLIER) cc_final: 0.8589 (tt0) REVERT: Y 59 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8681 (mm-30) REVERT: a 151 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8747 (mm) REVERT: c 84 GLN cc_start: 0.8632 (tm-30) cc_final: 0.8348 (tm-30) REVERT: i 187 MET cc_start: 0.8627 (mmt) cc_final: 0.8398 (mmt) REVERT: j 108 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8445 (mp10) REVERT: l 1 MET cc_start: 0.7460 (ppp) cc_final: 0.7233 (pmm) REVERT: l 331 MET cc_start: 0.9448 (mmt) cc_final: 0.9233 (mmt) REVERT: m 3 MET cc_start: 0.4592 (tpp) cc_final: 0.3831 (tpp) REVERT: o 113 GLU cc_start: 0.8533 (tp30) cc_final: 0.8217 (tp30) REVERT: r 256 TYR cc_start: 0.8790 (OUTLIER) cc_final: 0.7151 (p90) REVERT: s 22 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.9045 (tp) REVERT: v 76 ASN cc_start: 0.9078 (t0) cc_final: 0.8785 (t0) REVERT: w 173 MET cc_start: 0.9174 (mtt) cc_final: 0.8900 (mtt) REVERT: w 223 ASN cc_start: 0.8448 (t0) cc_final: 0.7837 (t0) REVERT: w 227 MET cc_start: 0.8622 (mpp) cc_final: 0.8037 (mpp) outliers start: 176 outliers final: 110 residues processed: 1296 average time/residue: 0.6638 time to fit residues: 1474.9095 Evaluate side-chains 1287 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1168 time to evaluate : 6.048 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 45 GLU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 187 GLU Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 98 LYS Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain J residue 156 SER Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 133 GLN Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 38 VAL Chi-restraints excluded: chain T residue 41 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 39 HIS Chi-restraints excluded: chain Y residue 76 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 102 GLU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain l residue 401 MET Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 586 LEU Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 169 GLN Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 712 optimal weight: 2.9990 chunk 542 optimal weight: 7.9990 chunk 374 optimal weight: 6.9990 chunk 79 optimal weight: 7.9990 chunk 344 optimal weight: 10.0000 chunk 484 optimal weight: 5.9990 chunk 724 optimal weight: 4.9990 chunk 766 optimal weight: 4.9990 chunk 378 optimal weight: 8.9990 chunk 686 optimal weight: 1.9990 chunk 206 optimal weight: 0.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 171 ASN M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 482 GLN M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN O 153 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 ASN c 127 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN l 524 ASN ** r 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 51 ASN r 415 GLN ** s 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8835 moved from start: 0.0894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 68491 Z= 0.365 Angle : 0.582 10.733 92604 Z= 0.289 Chirality : 0.043 0.200 10034 Planarity : 0.004 0.058 11558 Dihedral : 13.322 173.414 10393 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.65 % Favored : 95.32 % Rotamer: Outliers : 3.40 % Allowed : 17.79 % Favored : 78.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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 (0.10), residues: 8027 helix: 1.76 (0.08), residues: 4258 sheet: -0.11 (0.25), residues: 431 loop : -0.52 (0.11), residues: 3338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.010 0.001 HIS Q 223 PHE 0.031 0.001 PHE i 292 TYR 0.020 0.001 TYR P 64 ARG 0.007 0.000 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1421 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1181 time to evaluate : 6.237 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9594 (OUTLIER) cc_final: 0.9378 (mt) REVERT: B 76 TYR cc_start: 0.8818 (OUTLIER) cc_final: 0.7169 (t80) REVERT: C 44 GLU cc_start: 0.8010 (pt0) cc_final: 0.7201 (mm-30) REVERT: C 67 PHE cc_start: 0.9171 (OUTLIER) cc_final: 0.7820 (m-80) REVERT: C 142 TYR cc_start: 0.9280 (t80) cc_final: 0.8965 (t80) REVERT: F 89 ARG cc_start: 0.8685 (ptm160) cc_final: 0.8480 (ttp-110) REVERT: F 94 VAL cc_start: 0.9261 (t) cc_final: 0.9030 (p) REVERT: G 117 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7758 (mt-10) REVERT: G 125 GLU cc_start: 0.8896 (tm-30) cc_final: 0.8638 (tm-30) REVERT: H 28 TYR cc_start: 0.9275 (m-10) cc_final: 0.8893 (m-10) REVERT: L 78 ARG cc_start: 0.8754 (ttp80) cc_final: 0.7991 (ttt90) REVERT: M 77 MET cc_start: 0.9414 (tpt) cc_final: 0.9012 (tpt) REVERT: M 133 GLN cc_start: 0.9345 (OUTLIER) cc_final: 0.8835 (tp40) REVERT: M 197 THR cc_start: 0.9524 (OUTLIER) cc_final: 0.9260 (p) REVERT: M 204 MET cc_start: 0.9566 (ttm) cc_final: 0.9193 (ttp) REVERT: M 509 ASP cc_start: 0.7662 (p0) cc_final: 0.7072 (p0) REVERT: M 513 MET cc_start: 0.9003 (tpt) cc_final: 0.8640 (tpt) REVERT: N 48 TYR cc_start: 0.9220 (m-80) cc_final: 0.8926 (m-80) REVERT: N 95 ASP cc_start: 0.8532 (m-30) cc_final: 0.8257 (m-30) REVERT: O 89 GLN cc_start: 0.8963 (OUTLIER) cc_final: 0.8612 (tt0) REVERT: V 44 LYS cc_start: 0.7960 (mmmm) cc_final: 0.7711 (mmmm) REVERT: Y 59 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8733 (mm-30) REVERT: a 151 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8769 (mm) REVERT: c 81 ARG cc_start: 0.8985 (tpp80) cc_final: 0.8736 (tpp80) REVERT: c 84 GLN cc_start: 0.8659 (tm-30) cc_final: 0.8093 (tm-30) REVERT: i 268 GLN cc_start: 0.8518 (tt0) cc_final: 0.8291 (tt0) REVERT: j 108 GLN cc_start: 0.8873 (OUTLIER) cc_final: 0.8480 (mp10) REVERT: l 331 MET cc_start: 0.9468 (mmt) cc_final: 0.9265 (mmt) REVERT: l 512 LYS cc_start: 0.8915 (pttp) cc_final: 0.8618 (pttm) REVERT: m 3 MET cc_start: 0.4596 (tpp) cc_final: 0.4133 (tpt) REVERT: m 138 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8248 (mt-10) REVERT: r 256 TYR cc_start: 0.8868 (OUTLIER) cc_final: 0.7140 (p90) REVERT: s 22 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9128 (tp) REVERT: v 76 ASN cc_start: 0.9123 (t0) cc_final: 0.8775 (t0) REVERT: v 88 ASP cc_start: 0.9048 (m-30) cc_final: 0.8444 (m-30) REVERT: w 227 MET cc_start: 0.8675 (mpp) cc_final: 0.8143 (mpp) REVERT: w 241 TYR cc_start: 0.8747 (OUTLIER) cc_final: 0.8264 (t80) outliers start: 240 outliers final: 151 residues processed: 1330 average time/residue: 0.6877 time to fit residues: 1573.9661 Evaluate side-chains 1321 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1159 time to evaluate : 6.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 45 GLU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 187 GLU Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 98 LYS Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 156 SER Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 133 GLN Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 38 VAL Chi-restraints excluded: chain T residue 41 THR Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain U residue 55 VAL Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 39 HIS Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 76 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 571 MET Chi-restraints excluded: chain l residue 586 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain r residue 350 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 31 MET Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain s residue 306 SER Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 638 optimal weight: 5.9990 chunk 435 optimal weight: 6.9990 chunk 11 optimal weight: 0.9990 chunk 570 optimal weight: 5.9990 chunk 316 optimal weight: 4.9990 chunk 654 optimal weight: 3.9990 chunk 529 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 391 optimal weight: 3.9990 chunk 688 optimal weight: 5.9990 chunk 193 optimal weight: 5.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 116 ASN A 270 ASN ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 215 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN O 153 GLN P 82 ASN S 44 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 ASN c 127 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN l 524 ASN ** r 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8855 moved from start: 0.1122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.076 68491 Z= 0.447 Angle : 0.620 10.927 92604 Z= 0.310 Chirality : 0.045 0.210 10034 Planarity : 0.005 0.055 11558 Dihedral : 13.141 175.037 10391 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.97 % Favored : 95.00 % Rotamer: Outliers : 3.59 % Allowed : 18.13 % Favored : 78.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.10), residues: 8027 helix: 1.63 (0.08), residues: 4254 sheet: -0.23 (0.25), residues: 430 loop : -0.64 (0.11), residues: 3343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.008 0.001 HIS Q 223 PHE 0.033 0.002 PHE i 292 TYR 0.028 0.002 TYR d 143 ARG 0.006 0.000 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1424 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1171 time to evaluate : 6.063 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9598 (OUTLIER) cc_final: 0.9372 (mt) REVERT: B 76 TYR cc_start: 0.8834 (OUTLIER) cc_final: 0.7183 (t80) REVERT: C 44 GLU cc_start: 0.8062 (pt0) cc_final: 0.7191 (tp30) REVERT: C 51 ASP cc_start: 0.8623 (t0) cc_final: 0.8413 (t0) REVERT: C 67 PHE cc_start: 0.9171 (OUTLIER) cc_final: 0.7836 (m-80) REVERT: F 75 LYS cc_start: 0.8894 (mmtt) cc_final: 0.8607 (mmtm) REVERT: F 94 VAL cc_start: 0.9285 (t) cc_final: 0.9052 (p) REVERT: G 117 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7788 (mt-10) REVERT: G 123 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7915 (mt-10) REVERT: G 125 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8621 (tm-30) REVERT: H 28 TYR cc_start: 0.9296 (m-10) cc_final: 0.8902 (m-10) REVERT: M 197 THR cc_start: 0.9532 (OUTLIER) cc_final: 0.9292 (p) REVERT: M 204 MET cc_start: 0.9543 (ttm) cc_final: 0.9086 (ttp) REVERT: N 48 TYR cc_start: 0.9255 (m-80) cc_final: 0.8966 (m-80) REVERT: N 78 ASP cc_start: 0.9093 (OUTLIER) cc_final: 0.8735 (p0) REVERT: N 95 ASP cc_start: 0.8524 (m-30) cc_final: 0.8267 (m-30) REVERT: O 89 GLN cc_start: 0.9022 (OUTLIER) cc_final: 0.8667 (tt0) REVERT: O 150 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.7824 (mp0) REVERT: W 52 LYS cc_start: 0.8949 (mmmt) cc_final: 0.8684 (mmmm) REVERT: X 150 ASP cc_start: 0.8700 (OUTLIER) cc_final: 0.7977 (m-30) REVERT: Y 59 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8745 (mm-30) REVERT: Z 11 HIS cc_start: 0.1564 (OUTLIER) cc_final: -0.0555 (p90) REVERT: a 151 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8776 (mm) REVERT: c 84 GLN cc_start: 0.8694 (tm-30) cc_final: 0.8475 (tm-30) REVERT: c 177 GLU cc_start: 0.8465 (mm-30) cc_final: 0.7674 (pp20) REVERT: e 112 TYR cc_start: 0.8491 (OUTLIER) cc_final: 0.7610 (m-10) REVERT: j 108 GLN cc_start: 0.8915 (OUTLIER) cc_final: 0.8480 (mp10) REVERT: l 512 LYS cc_start: 0.8952 (pttp) cc_final: 0.8663 (pttm) REVERT: m 3 MET cc_start: 0.4592 (tpp) cc_final: 0.4119 (tpp) REVERT: m 57 PHE cc_start: 0.8892 (OUTLIER) cc_final: 0.8064 (t80) REVERT: m 135 PHE cc_start: 0.9515 (OUTLIER) cc_final: 0.8619 (t80) REVERT: m 138 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8261 (mt-10) REVERT: o 113 GLU cc_start: 0.8748 (tp30) cc_final: 0.8235 (tp30) REVERT: o 117 GLN cc_start: 0.8166 (mm-40) cc_final: 0.7871 (mm-40) REVERT: r 244 MET cc_start: 0.9292 (OUTLIER) cc_final: 0.8982 (mtm) REVERT: r 256 TYR cc_start: 0.8911 (OUTLIER) cc_final: 0.7093 (p90) REVERT: s 274 ARG cc_start: 0.9439 (OUTLIER) cc_final: 0.8371 (tmm-80) REVERT: v 76 ASN cc_start: 0.9175 (t0) cc_final: 0.8786 (t0) REVERT: v 88 ASP cc_start: 0.9017 (m-30) cc_final: 0.8363 (m-30) REVERT: w 223 ASN cc_start: 0.8910 (t0) cc_final: 0.8276 (t0) REVERT: w 227 MET cc_start: 0.8629 (mpp) cc_final: 0.8181 (mpp) REVERT: w 241 TYR cc_start: 0.8891 (OUTLIER) cc_final: 0.8221 (t80) outliers start: 253 outliers final: 188 residues processed: 1328 average time/residue: 0.6383 time to fit residues: 1451.8629 Evaluate side-chains 1354 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1148 time to evaluate : 6.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 45 GLU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 187 GLU Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 98 LYS Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 129 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 156 SER Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 165 SER Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 445 LEU Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 145 MET Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 273 VAL Chi-restraints excluded: chain Q residue 312 ASP Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 38 VAL Chi-restraints excluded: chain T residue 41 THR Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 100 ASP Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Y residue 39 HIS Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 76 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 11 HIS Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain a residue 188 ASP Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 137 VAL Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 112 TYR Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 17 THR Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 209 ILE Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 172 ILE Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 571 MET Chi-restraints excluded: chain l residue 586 LEU Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 244 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain r residue 350 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 31 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain s residue 306 SER Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 16 GLU Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 257 optimal weight: 2.9990 chunk 690 optimal weight: 6.9990 chunk 151 optimal weight: 4.9990 chunk 450 optimal weight: 0.5980 chunk 189 optimal weight: 2.9990 chunk 767 optimal weight: 7.9990 chunk 636 optimal weight: 0.1980 chunk 355 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 chunk 253 optimal weight: 3.9990 chunk 402 optimal weight: 6.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 393 ASN C 123 GLN J 215 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN O 153 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 21 GLN Z 59 ASN c 127 ASN i 268 GLN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 7 ASN l 135 ASN l 170 GLN l 199 GLN ** r 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 169 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8814 moved from start: 0.1026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 68491 Z= 0.214 Angle : 0.535 10.713 92604 Z= 0.267 Chirality : 0.041 0.181 10034 Planarity : 0.004 0.055 11558 Dihedral : 12.640 173.579 10391 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 8.08 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.25 % Favored : 95.73 % Rotamer: Outliers : 2.69 % Allowed : 19.69 % Favored : 77.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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 (0.10), residues: 8027 helix: 1.79 (0.08), residues: 4242 sheet: -0.12 (0.25), residues: 423 loop : -0.56 (0.11), residues: 3362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.006 0.001 HIS Q 223 PHE 0.027 0.001 PHE i 292 TYR 0.023 0.001 TYR l 422 ARG 0.009 0.000 ARG F 89 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1394 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 1204 time to evaluate : 6.121 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9554 (OUTLIER) cc_final: 0.9083 (mt) REVERT: C 44 GLU cc_start: 0.8021 (pt0) cc_final: 0.7165 (mm-30) REVERT: C 51 ASP cc_start: 0.8592 (t0) cc_final: 0.8378 (t0) REVERT: C 67 PHE cc_start: 0.9175 (OUTLIER) cc_final: 0.7854 (m-80) REVERT: C 162 TYR cc_start: 0.9408 (m-80) cc_final: 0.9198 (m-80) REVERT: F 75 LYS cc_start: 0.8895 (mmtt) cc_final: 0.8606 (mmtm) REVERT: F 94 VAL cc_start: 0.9251 (t) cc_final: 0.9024 (p) REVERT: G 117 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7681 (mt-10) REVERT: G 125 GLU cc_start: 0.8888 (tm-30) cc_final: 0.8573 (tm-30) REVERT: M 197 THR cc_start: 0.9489 (OUTLIER) cc_final: 0.9234 (p) REVERT: M 204 MET cc_start: 0.9455 (ttm) cc_final: 0.9072 (ttp) REVERT: N 48 TYR cc_start: 0.9248 (m-80) cc_final: 0.8920 (m-80) REVERT: O 150 GLU cc_start: 0.8455 (OUTLIER) cc_final: 0.7783 (mp0) REVERT: O 185 MET cc_start: 0.8889 (ppp) cc_final: 0.8092 (ppp) REVERT: Q 185 MET cc_start: 0.9466 (tpt) cc_final: 0.9256 (tpt) REVERT: W 50 MET cc_start: 0.9390 (mmp) cc_final: 0.9171 (mmt) REVERT: W 52 LYS cc_start: 0.8985 (mmmt) cc_final: 0.8696 (mtmm) REVERT: X 150 ASP cc_start: 0.8650 (OUTLIER) cc_final: 0.7929 (m-30) REVERT: Y 59 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8720 (mm-30) REVERT: Z 11 HIS cc_start: 0.1729 (OUTLIER) cc_final: -0.0474 (p90) REVERT: a 151 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8767 (mm) REVERT: e 112 TYR cc_start: 0.8477 (OUTLIER) cc_final: 0.7630 (m-10) REVERT: j 108 GLN cc_start: 0.8859 (OUTLIER) cc_final: 0.8423 (mp10) REVERT: l 512 LYS cc_start: 0.8917 (pttp) cc_final: 0.8649 (pttp) REVERT: m 3 MET cc_start: 0.4644 (tpp) cc_final: 0.4148 (tpp) REVERT: m 31 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8992 (tt) REVERT: m 135 PHE cc_start: 0.9458 (OUTLIER) cc_final: 0.8556 (t80) REVERT: o 113 GLU cc_start: 0.8611 (tp30) cc_final: 0.7948 (tp30) REVERT: o 117 GLN cc_start: 0.8078 (mm-40) cc_final: 0.7721 (mm-40) REVERT: r 122 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9126 (t80) REVERT: r 244 MET cc_start: 0.9283 (OUTLIER) cc_final: 0.8978 (mtm) REVERT: r 256 TYR cc_start: 0.8875 (OUTLIER) cc_final: 0.7105 (p90) REVERT: s 22 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.9051 (tp) REVERT: s 174 MET cc_start: 0.9232 (mtp) cc_final: 0.8997 (ttm) REVERT: s 274 ARG cc_start: 0.9385 (OUTLIER) cc_final: 0.8201 (tmm-80) REVERT: v 76 ASN cc_start: 0.9137 (t0) cc_final: 0.8786 (t0) REVERT: v 88 ASP cc_start: 0.8976 (m-30) cc_final: 0.8326 (m-30) REVERT: w 241 TYR cc_start: 0.8899 (OUTLIER) cc_final: 0.7878 (t80) outliers start: 190 outliers final: 129 residues processed: 1327 average time/residue: 0.6411 time to fit residues: 1454.1759 Evaluate side-chains 1318 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1172 time to evaluate : 5.949 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 38 GLU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 165 SER Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Y residue 39 HIS Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 11 HIS Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 112 TYR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 29 THR Chi-restraints excluded: chain l residue 45 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 584 ILE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 186 LEU Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 244 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 739 optimal weight: 0.9980 chunk 86 optimal weight: 10.0000 chunk 437 optimal weight: 6.9990 chunk 560 optimal weight: 2.9990 chunk 434 optimal weight: 4.9990 chunk 645 optimal weight: 7.9990 chunk 428 optimal weight: 6.9990 chunk 764 optimal weight: 8.9990 chunk 478 optimal weight: 0.3980 chunk 465 optimal weight: 0.9990 chunk 352 optimal weight: 3.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 123 GLN G 115 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN O 153 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN o 79 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 169 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8817 moved from start: 0.1053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 68491 Z= 0.244 Angle : 0.544 10.676 92604 Z= 0.270 Chirality : 0.041 0.191 10034 Planarity : 0.004 0.053 11558 Dihedral : 12.359 173.583 10391 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.53 % Favored : 95.44 % Rotamer: Outliers : 2.82 % Allowed : 20.09 % Favored : 77.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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: 1.10 (0.10), residues: 8027 helix: 1.81 (0.08), residues: 4240 sheet: -0.15 (0.25), residues: 425 loop : -0.53 (0.11), residues: 3362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.007 0.001 HIS Q 223 PHE 0.030 0.001 PHE i 292 TYR 0.021 0.001 TYR H 44 ARG 0.006 0.000 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1390 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1191 time to evaluate : 5.987 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9331 (mt) REVERT: B 76 TYR cc_start: 0.8798 (OUTLIER) cc_final: 0.7140 (t80) REVERT: C 44 GLU cc_start: 0.8026 (pt0) cc_final: 0.7168 (mm-30) REVERT: C 51 ASP cc_start: 0.8588 (t0) cc_final: 0.8367 (t0) REVERT: C 67 PHE cc_start: 0.9182 (OUTLIER) cc_final: 0.7856 (m-80) REVERT: C 162 TYR cc_start: 0.9421 (m-80) cc_final: 0.9171 (m-80) REVERT: F 75 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8602 (mmtm) REVERT: F 94 VAL cc_start: 0.9275 (t) cc_final: 0.9028 (p) REVERT: G 117 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7686 (mt-10) REVERT: G 122 MET cc_start: 0.8743 (mmt) cc_final: 0.8446 (mmp) REVERT: G 123 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7919 (mt-10) REVERT: G 125 GLU cc_start: 0.8898 (tm-30) cc_final: 0.8651 (tm-30) REVERT: I 74 LYS cc_start: 0.7427 (mmmt) cc_final: 0.6986 (mmtp) REVERT: M 197 THR cc_start: 0.9511 (OUTLIER) cc_final: 0.9276 (p) REVERT: M 204 MET cc_start: 0.9454 (ttm) cc_final: 0.9127 (ttp) REVERT: N 48 TYR cc_start: 0.9254 (m-80) cc_final: 0.8902 (m-80) REVERT: N 78 ASP cc_start: 0.9007 (OUTLIER) cc_final: 0.8636 (p0) REVERT: N 116 ASN cc_start: 0.8991 (t0) cc_final: 0.8769 (t0) REVERT: O 89 GLN cc_start: 0.8936 (OUTLIER) cc_final: 0.8632 (tt0) REVERT: O 150 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.7779 (mp0) REVERT: W 50 MET cc_start: 0.9380 (mmp) cc_final: 0.9141 (mmt) REVERT: W 52 LYS cc_start: 0.8980 (mmmt) cc_final: 0.8590 (mtmm) REVERT: X 150 ASP cc_start: 0.8647 (OUTLIER) cc_final: 0.7952 (m-30) REVERT: Y 59 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8721 (mm-30) REVERT: Z 11 HIS cc_start: 0.1752 (OUTLIER) cc_final: -0.0416 (p90) REVERT: a 151 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8755 (mm) REVERT: c 83 GLN cc_start: 0.8862 (mm-40) cc_final: 0.8435 (mm-40) REVERT: c 177 GLU cc_start: 0.7622 (tp30) cc_final: 0.7318 (pp20) REVERT: j 108 GLN cc_start: 0.8870 (OUTLIER) cc_final: 0.8446 (mp10) REVERT: l 512 LYS cc_start: 0.8904 (pttp) cc_final: 0.8569 (pttp) REVERT: m 31 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8977 (tt) REVERT: m 135 PHE cc_start: 0.9457 (OUTLIER) cc_final: 0.8525 (t80) REVERT: o 113 GLU cc_start: 0.8629 (tp30) cc_final: 0.8099 (tp30) REVERT: o 117 GLN cc_start: 0.8115 (mm-40) cc_final: 0.7783 (mm-40) REVERT: r 122 PHE cc_start: 0.9433 (OUTLIER) cc_final: 0.9138 (t80) REVERT: r 244 MET cc_start: 0.9267 (OUTLIER) cc_final: 0.8952 (mtm) REVERT: r 256 TYR cc_start: 0.8875 (OUTLIER) cc_final: 0.7036 (p90) REVERT: s 22 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9088 (tp) REVERT: s 274 ARG cc_start: 0.9370 (OUTLIER) cc_final: 0.8114 (tmm-80) REVERT: v 76 ASN cc_start: 0.9140 (t0) cc_final: 0.8783 (t0) REVERT: v 88 ASP cc_start: 0.9006 (m-30) cc_final: 0.8374 (m-30) REVERT: w 223 ASN cc_start: 0.8915 (t0) cc_final: 0.8562 (t0) REVERT: w 227 MET cc_start: 0.9031 (mpt) cc_final: 0.8664 (mpt) REVERT: w 241 TYR cc_start: 0.8867 (OUTLIER) cc_final: 0.7845 (t80) REVERT: w 296 MET cc_start: 0.9244 (tpp) cc_final: 0.8362 (mpp) outliers start: 199 outliers final: 148 residues processed: 1321 average time/residue: 0.6306 time to fit residues: 1425.0129 Evaluate side-chains 1339 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1172 time to evaluate : 5.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 183 SER Chi-restraints excluded: chain J residue 351 GLU Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 165 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 133 LEU Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 425 LYS Chi-restraints excluded: chain Q residue 457 VAL Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 11 HIS Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 29 THR Chi-restraints excluded: chain l residue 45 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 172 ILE Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 519 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 584 ILE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 23 ILE Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 186 LEU Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 244 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 31 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 169 GLN Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 472 optimal weight: 2.9990 chunk 305 optimal weight: 2.9990 chunk 456 optimal weight: 4.9990 chunk 230 optimal weight: 10.0000 chunk 150 optimal weight: 10.0000 chunk 148 optimal weight: 0.0980 chunk 485 optimal weight: 5.9990 chunk 520 optimal weight: 1.9990 chunk 377 optimal weight: 3.9990 chunk 71 optimal weight: 0.9980 chunk 600 optimal weight: 4.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN ** V 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 59 ASN c 127 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN o 79 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 169 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8812 moved from start: 0.1095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 68491 Z= 0.237 Angle : 0.545 11.262 92604 Z= 0.270 Chirality : 0.041 0.188 10034 Planarity : 0.004 0.054 11558 Dihedral : 12.174 173.377 10391 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.44 % Favored : 95.54 % Rotamer: Outliers : 2.92 % Allowed : 20.13 % Favored : 76.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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 (0.10), residues: 8027 helix: 1.82 (0.08), residues: 4239 sheet: -0.16 (0.25), residues: 425 loop : -0.53 (0.11), residues: 3363 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.008 0.001 HIS Q 223 PHE 0.029 0.001 PHE i 292 TYR 0.022 0.001 TYR b 88 ARG 0.007 0.000 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1396 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1190 time to evaluate : 6.038 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9570 (OUTLIER) cc_final: 0.9323 (mt) REVERT: B 76 TYR cc_start: 0.8794 (OUTLIER) cc_final: 0.7143 (t80) REVERT: C 51 ASP cc_start: 0.8585 (t0) cc_final: 0.8371 (t0) REVERT: C 67 PHE cc_start: 0.9177 (OUTLIER) cc_final: 0.7868 (m-80) REVERT: C 162 TYR cc_start: 0.9420 (m-80) cc_final: 0.9145 (m-80) REVERT: F 75 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8598 (mmtm) REVERT: G 117 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7653 (mt-10) REVERT: G 122 MET cc_start: 0.8713 (mmt) cc_final: 0.8420 (mmp) REVERT: G 123 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7839 (mt-10) REVERT: G 125 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8622 (tm-30) REVERT: I 74 LYS cc_start: 0.7429 (mmmt) cc_final: 0.6981 (mmtp) REVERT: M 197 THR cc_start: 0.9506 (OUTLIER) cc_final: 0.9276 (p) REVERT: M 204 MET cc_start: 0.9430 (ttm) cc_final: 0.9126 (ttp) REVERT: N 48 TYR cc_start: 0.9260 (m-80) cc_final: 0.8941 (m-80) REVERT: N 78 ASP cc_start: 0.8996 (OUTLIER) cc_final: 0.8633 (p0) REVERT: N 116 ASN cc_start: 0.8980 (t0) cc_final: 0.8759 (t0) REVERT: O 89 GLN cc_start: 0.8921 (OUTLIER) cc_final: 0.8650 (tt0) REVERT: O 150 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.7810 (mp0) REVERT: Q 185 MET cc_start: 0.9465 (tpt) cc_final: 0.9240 (tpt) REVERT: V 8 LYS cc_start: 0.9087 (ptmt) cc_final: 0.8455 (ptpp) REVERT: W 50 MET cc_start: 0.9370 (mmp) cc_final: 0.9123 (mmt) REVERT: W 52 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8574 (mtmm) REVERT: X 150 ASP cc_start: 0.8643 (OUTLIER) cc_final: 0.7956 (m-30) REVERT: Y 59 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8719 (mm-30) REVERT: Z 11 HIS cc_start: 0.1930 (OUTLIER) cc_final: -0.0279 (p90) REVERT: a 151 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8761 (mm) REVERT: c 177 GLU cc_start: 0.7633 (tp30) cc_final: 0.7400 (pp20) REVERT: e 112 TYR cc_start: 0.8466 (OUTLIER) cc_final: 0.7605 (m-10) REVERT: j 108 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8443 (mp10) REVERT: l 512 LYS cc_start: 0.8901 (pttp) cc_final: 0.8541 (pttp) REVERT: m 31 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8974 (tt) REVERT: m 135 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.8523 (t80) REVERT: o 113 GLU cc_start: 0.8636 (tp30) cc_final: 0.8102 (tp30) REVERT: o 117 GLN cc_start: 0.8102 (mm-40) cc_final: 0.7772 (mm-40) REVERT: r 122 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.9097 (t80) REVERT: r 256 TYR cc_start: 0.8877 (OUTLIER) cc_final: 0.7032 (p90) REVERT: s 22 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9082 (tp) REVERT: s 270 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.8015 (t80) REVERT: s 274 ARG cc_start: 0.9323 (OUTLIER) cc_final: 0.8056 (tmm-80) REVERT: v 76 ASN cc_start: 0.9136 (t0) cc_final: 0.8776 (t0) REVERT: v 88 ASP cc_start: 0.9002 (m-30) cc_final: 0.8366 (m-30) REVERT: w 223 ASN cc_start: 0.9000 (t0) cc_final: 0.8619 (t0) REVERT: w 241 TYR cc_start: 0.8857 (OUTLIER) cc_final: 0.7754 (t80) REVERT: w 296 MET cc_start: 0.9238 (tpp) cc_final: 0.8288 (mpp) outliers start: 206 outliers final: 160 residues processed: 1327 average time/residue: 0.6595 time to fit residues: 1501.7709 Evaluate side-chains 1344 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1164 time to evaluate : 6.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 183 SER Chi-restraints excluded: chain J residue 351 GLU Chi-restraints excluded: chain K residue 78 HIS Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 165 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 100 TRP Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR Chi-restraints excluded: chain O residue 89 GLN 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 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 133 LEU Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 312 ASP Chi-restraints excluded: chain Q residue 425 LYS Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 11 HIS Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 112 TYR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain j residue 108 GLN Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 29 THR Chi-restraints excluded: chain l residue 45 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 172 ILE Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 519 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 584 ILE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 23 ILE Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 186 LEU Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 31 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 270 PHE Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 695 optimal weight: 0.8980 chunk 732 optimal weight: 3.9990 chunk 668 optimal weight: 2.9990 chunk 712 optimal weight: 0.8980 chunk 428 optimal weight: 4.9990 chunk 310 optimal weight: 1.9990 chunk 559 optimal weight: 6.9990 chunk 218 optimal weight: 0.8980 chunk 643 optimal weight: 7.9990 chunk 673 optimal weight: 0.9990 chunk 709 optimal weight: 3.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 270 ASN C 123 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN Z 59 ASN c 127 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN o 79 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.1094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 68491 Z= 0.180 Angle : 0.528 11.905 92604 Z= 0.262 Chirality : 0.040 0.181 10034 Planarity : 0.004 0.055 11558 Dihedral : 11.846 176.592 10391 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.25 % Favored : 95.74 % Rotamer: Outliers : 2.64 % Allowed : 20.54 % Favored : 76.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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: 1.20 (0.10), residues: 8027 helix: 1.88 (0.08), residues: 4236 sheet: -0.12 (0.25), residues: 425 loop : -0.47 (0.11), residues: 3366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.007 0.001 HIS Q 223 PHE 0.029 0.001 PHE i 292 TYR 0.028 0.001 TYR H 44 ARG 0.007 0.000 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1396 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1210 time to evaluate : 6.036 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9564 (OUTLIER) cc_final: 0.9113 (mt) REVERT: B 76 TYR cc_start: 0.8798 (OUTLIER) cc_final: 0.7165 (t80) REVERT: C 51 ASP cc_start: 0.8573 (t0) cc_final: 0.8366 (t0) REVERT: C 67 PHE cc_start: 0.9138 (OUTLIER) cc_final: 0.7878 (m-80) REVERT: C 162 TYR cc_start: 0.9407 (m-80) cc_final: 0.9201 (m-80) REVERT: F 75 LYS cc_start: 0.8879 (mmtt) cc_final: 0.8599 (mmtm) REVERT: G 117 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7571 (mt-10) REVERT: G 123 GLU cc_start: 0.8388 (mt-10) cc_final: 0.7884 (mt-10) REVERT: G 125 GLU cc_start: 0.8915 (tm-30) cc_final: 0.8656 (tm-30) REVERT: H 65 VAL cc_start: 0.8738 (t) cc_final: 0.8521 (p) REVERT: I 53 TYR cc_start: 0.9340 (m-80) cc_final: 0.8906 (m-80) REVERT: I 74 LYS cc_start: 0.7341 (mmmt) cc_final: 0.6916 (mmtp) REVERT: K 75 ASN cc_start: 0.8754 (t160) cc_final: 0.8082 (m-40) REVERT: M 197 THR cc_start: 0.9497 (OUTLIER) cc_final: 0.9267 (p) REVERT: M 204 MET cc_start: 0.9361 (ttm) cc_final: 0.9099 (ttp) REVERT: N 48 TYR cc_start: 0.9249 (m-80) cc_final: 0.8875 (m-80) REVERT: N 54 GLN cc_start: 0.8263 (mp10) cc_final: 0.7881 (mp10) REVERT: N 78 ASP cc_start: 0.8961 (OUTLIER) cc_final: 0.8632 (p0) REVERT: N 116 ASN cc_start: 0.8999 (t0) cc_final: 0.8779 (t0) REVERT: O 150 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.7786 (mp0) REVERT: Q 185 MET cc_start: 0.9456 (tpt) cc_final: 0.9215 (tpt) REVERT: U 65 ASP cc_start: 0.9141 (m-30) cc_final: 0.8837 (t0) REVERT: V 8 LYS cc_start: 0.9096 (ptmt) cc_final: 0.8488 (ptpp) REVERT: W 50 MET cc_start: 0.9355 (mmp) cc_final: 0.9064 (mmt) REVERT: W 52 LYS cc_start: 0.8988 (mmmt) cc_final: 0.8598 (mtmm) REVERT: Y 59 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8728 (mm-30) REVERT: a 151 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8722 (mm) REVERT: e 112 TYR cc_start: 0.8465 (OUTLIER) cc_final: 0.7615 (m-10) REVERT: j 2 ASN cc_start: 0.8806 (m-40) cc_final: 0.8578 (m-40) REVERT: l 419 THR cc_start: 0.8636 (OUTLIER) cc_final: 0.8133 (p) REVERT: l 512 LYS cc_start: 0.8879 (pttp) cc_final: 0.8562 (pttp) REVERT: m 3 MET cc_start: 0.4375 (tpt) cc_final: 0.3062 (mtp) REVERT: m 31 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8953 (tt) REVERT: o 113 GLU cc_start: 0.8609 (tp30) cc_final: 0.7880 (tp30) REVERT: o 117 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7684 (mm-40) REVERT: r 122 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9034 (t80) REVERT: r 256 TYR cc_start: 0.8859 (OUTLIER) cc_final: 0.7008 (p90) REVERT: s 22 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.9029 (tp) REVERT: s 270 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.8061 (t80) REVERT: s 274 ARG cc_start: 0.9306 (OUTLIER) cc_final: 0.7959 (tmm-80) REVERT: u 32 TYR cc_start: 0.9304 (t80) cc_final: 0.9071 (t80) REVERT: v 76 ASN cc_start: 0.9108 (t0) cc_final: 0.8768 (t0) REVERT: v 88 ASP cc_start: 0.8979 (m-30) cc_final: 0.8355 (m-30) REVERT: w 129 TYR cc_start: 0.8632 (t80) cc_final: 0.8261 (t80) REVERT: w 223 ASN cc_start: 0.8960 (t0) cc_final: 0.8551 (t0) REVERT: w 227 MET cc_start: 0.8906 (mpt) cc_final: 0.8477 (mpt) REVERT: w 241 TYR cc_start: 0.8825 (OUTLIER) cc_final: 0.7521 (t80) REVERT: w 296 MET cc_start: 0.9188 (tpp) cc_final: 0.8274 (mpp) outliers start: 186 outliers final: 149 residues processed: 1325 average time/residue: 0.6365 time to fit residues: 1442.2495 Evaluate side-chains 1351 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1186 time to evaluate : 6.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 270 ASN Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain E residue 34 GLU Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 183 SER Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 100 TRP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR 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 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 133 LEU Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 312 ASP Chi-restraints excluded: chain Q residue 425 LYS Chi-restraints excluded: chain Q residue 457 VAL Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 112 TYR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 282 MET Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 45 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 519 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 584 ILE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 23 ILE Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 186 LEU Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain r residue 350 THR Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 270 PHE Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 467 optimal weight: 0.5980 chunk 753 optimal weight: 7.9990 chunk 459 optimal weight: 6.9990 chunk 357 optimal weight: 7.9990 chunk 523 optimal weight: 1.9990 chunk 790 optimal weight: 6.9990 chunk 727 optimal weight: 5.9990 chunk 629 optimal weight: 0.6980 chunk 65 optimal weight: 2.9990 chunk 485 optimal weight: 8.9990 chunk 385 optimal weight: 0.8980 overall best weight: 1.4384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 123 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN o 79 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8796 moved from start: 0.1141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 68491 Z= 0.209 Angle : 0.549 15.375 92604 Z= 0.270 Chirality : 0.041 0.190 10034 Planarity : 0.004 0.054 11558 Dihedral : 11.734 178.245 10391 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.30 % Favored : 95.69 % Rotamer: Outliers : 2.51 % Allowed : 20.98 % Favored : 76.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.19 (0.10), residues: 8027 helix: 1.86 (0.08), residues: 4250 sheet: -0.08 (0.25), residues: 427 loop : -0.47 (0.11), residues: 3350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.005 0.001 HIS Q 380 PHE 0.029 0.001 PHE i 292 TYR 0.025 0.001 TYR H 44 ARG 0.011 0.000 ARG F 89 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16054 Ramachandran restraints generated. 8027 Oldfield, 0 Emsley, 8027 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1365 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1188 time to evaluate : 6.943 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 LEU cc_start: 0.9569 (OUTLIER) cc_final: 0.9103 (mt) REVERT: B 76 TYR cc_start: 0.8803 (OUTLIER) cc_final: 0.7130 (t80) REVERT: C 51 ASP cc_start: 0.8597 (t0) cc_final: 0.8385 (t0) REVERT: C 67 PHE cc_start: 0.9140 (OUTLIER) cc_final: 0.7880 (m-80) REVERT: F 75 LYS cc_start: 0.8878 (mmtt) cc_final: 0.8591 (mmtm) REVERT: G 117 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7567 (mt-10) REVERT: G 125 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8665 (tm-30) REVERT: H 65 VAL cc_start: 0.8746 (t) cc_final: 0.8524 (p) REVERT: M 197 THR cc_start: 0.9508 (OUTLIER) cc_final: 0.9280 (p) REVERT: M 204 MET cc_start: 0.9375 (ttm) cc_final: 0.9113 (ttp) REVERT: N 48 TYR cc_start: 0.9255 (m-80) cc_final: 0.8931 (m-80) REVERT: N 54 GLN cc_start: 0.8254 (mp10) cc_final: 0.7870 (mp10) REVERT: N 78 ASP cc_start: 0.8989 (OUTLIER) cc_final: 0.8623 (p0) REVERT: N 116 ASN cc_start: 0.8992 (t0) cc_final: 0.8781 (t0) REVERT: O 150 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.7795 (mp0) REVERT: Q 185 MET cc_start: 0.9450 (tpt) cc_final: 0.9195 (tpt) REVERT: U 65 ASP cc_start: 0.9142 (m-30) cc_final: 0.8844 (t0) REVERT: V 8 LYS cc_start: 0.9088 (ptmt) cc_final: 0.8489 (ptpp) REVERT: W 52 LYS cc_start: 0.8992 (mmmt) cc_final: 0.8609 (mtmm) REVERT: Y 59 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8717 (mm-30) REVERT: a 151 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8728 (mm) REVERT: e 112 TYR cc_start: 0.8472 (OUTLIER) cc_final: 0.7723 (m-10) REVERT: j 2 ASN cc_start: 0.8759 (m-40) cc_final: 0.8516 (m-40) REVERT: l 419 THR cc_start: 0.8651 (OUTLIER) cc_final: 0.8143 (p) REVERT: l 512 LYS cc_start: 0.8876 (pttp) cc_final: 0.8515 (pttp) REVERT: m 3 MET cc_start: 0.4402 (tpt) cc_final: 0.3107 (mtp) REVERT: m 31 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8972 (tt) REVERT: o 113 GLU cc_start: 0.8618 (tp30) cc_final: 0.8066 (tp30) REVERT: o 117 GLN cc_start: 0.8176 (mm-40) cc_final: 0.7807 (mm-40) REVERT: r 122 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9019 (t80) REVERT: r 256 TYR cc_start: 0.8862 (OUTLIER) cc_final: 0.7013 (p90) REVERT: s 22 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9040 (tp) REVERT: s 270 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.8066 (t80) REVERT: s 274 ARG cc_start: 0.9306 (OUTLIER) cc_final: 0.7963 (tmm-80) REVERT: s 287 HIS cc_start: 0.8455 (m-70) cc_final: 0.8095 (m-70) REVERT: u 32 TYR cc_start: 0.9292 (t80) cc_final: 0.8987 (t80) REVERT: v 76 ASN cc_start: 0.9108 (t0) cc_final: 0.8763 (t0) REVERT: v 88 ASP cc_start: 0.8983 (m-30) cc_final: 0.8353 (m-30) REVERT: w 223 ASN cc_start: 0.8992 (t0) cc_final: 0.8570 (t0) REVERT: w 227 MET cc_start: 0.8936 (mpt) cc_final: 0.8530 (mpt) REVERT: w 241 TYR cc_start: 0.8831 (OUTLIER) cc_final: 0.7535 (t80) REVERT: w 296 MET cc_start: 0.9188 (tpp) cc_final: 0.8254 (mpp) outliers start: 177 outliers final: 150 residues processed: 1297 average time/residue: 0.6378 time to fit residues: 1414.3296 Evaluate side-chains 1345 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1179 time to evaluate : 5.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 182 ILE Chi-restraints excluded: chain A residue 277 ASN Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 357 MET Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 67 PHE Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain E residue 34 GLU Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 59 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain J residue 183 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 100 TRP Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 479 SER Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 129 THR 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 172 ILE Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 133 LEU Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 312 ASP Chi-restraints excluded: chain Q residue 425 LYS Chi-restraints excluded: chain Q residue 457 VAL Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 38 VAL Chi-restraints excluded: chain T residue 46 ASP Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 106 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 60 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 98 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain e residue 112 TYR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 67 LEU Chi-restraints excluded: chain f residue 73 ASN Chi-restraints excluded: chain g residue 43 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 190 MET Chi-restraints excluded: chain i residue 281 LEU Chi-restraints excluded: chain i residue 282 MET Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 344 SER Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 84 THR Chi-restraints excluded: chain l residue 29 THR Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 294 THR Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 341 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 519 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 584 ILE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain n residue 27 LEU Chi-restraints excluded: chain o residue 25 ILE Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 35 ASP Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 186 LEU Chi-restraints excluded: chain r residue 207 MET Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 323 SER Chi-restraints excluded: chain r residue 350 THR Chi-restraints excluded: chain s residue 22 LEU Chi-restraints excluded: chain s residue 31 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain s residue 270 PHE Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain s residue 284 GLN Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 15 VAL Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 499 optimal weight: 0.8980 chunk 670 optimal weight: 7.9990 chunk 192 optimal weight: 6.9990 chunk 580 optimal weight: 2.9990 chunk 92 optimal weight: 8.9990 chunk 174 optimal weight: 8.9990 chunk 630 optimal weight: 7.9990 chunk 263 optimal weight: 4.9990 chunk 647 optimal weight: 0.1980 chunk 79 optimal weight: 4.9990 chunk 116 optimal weight: 0.9980 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 123 GLN M 514 ASN U 71 GLN Z 59 ASN i 322 GLN ** j 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 199 GLN o 79 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.095578 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2873 r_free = 0.2873 target = 0.075525 restraints weight = 122548.525| |-----------------------------------------------------------------------------| r_work (start): 0.2865 rms_B_bonded: 2.02 r_work: 0.2745 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.2618 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.2618 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2604 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2604 r_free = 0.2604 target_work(ls_wunit_k1) = 0.061 | | occupancies: max = 1.00 min = 0.59 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2604 r_free = 0.2604 target_work(ls_wunit_k1) = 0.061 | | occupancies: max = 1.00 min = 0.66 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2604 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8821 moved from start: 0.1177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 68491 Z= 0.255 Angle : 0.557 15.257 92604 Z= 0.275 Chirality : 0.042 0.191 10034 Planarity : 0.004 0.053 11558 Dihedral : 11.687 179.830 10391 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.40 % Favored : 95.59 % Rotamer: Outliers : 2.59 % Allowed : 20.80 % Favored : 76.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % 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: 1.14 (0.10), residues: 8027 helix: 1.83 (0.08), residues: 4247 sheet: -0.13 (0.25), residues: 428 loop : -0.50 (0.11), residues: 3352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.005 0.001 HIS Q 380 PHE 0.029 0.001 PHE i 292 TYR 0.027 0.001 TYR E 40 ARG 0.007 0.000 ARG S 59 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 21185.34 seconds wall clock time: 369 minutes 34.15 seconds (22174.15 seconds total)