Starting phenix.real_space_refine on Fri Feb 16 04:36:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2d_31641/02_2024/7v2d_31641_updated.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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 43261 2.51 5 N 11096 2.21 5 O 11997 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 121": "OE1" <-> "OE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A GLU 246": "OE1" <-> "OE2" Residue "A GLU 298": "OE1" <-> "OE2" Residue "A GLU 377": "OE1" <-> "OE2" Residue "A GLU 387": "OE1" <-> "OE2" Residue "A GLU 448": "OE1" <-> "OE2" Residue "B GLU 45": "OE1" <-> "OE2" Residue "B GLU 110": "OE1" <-> "OE2" Residue "B GLU 188": "OE1" <-> "OE2" Residue "C GLU 187": "OE1" <-> "OE2" Residue "E GLU 42": "OE1" <-> "OE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E GLU 89": "OE1" <-> "OE2" Residue "E GLU 91": "OE1" <-> "OE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "F GLU 43": "OE1" <-> "OE2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F GLU 74": "OE1" <-> "OE2" Residue "G GLU 136": "OE1" <-> "OE2" Residue "H GLU 54": "OE1" <-> "OE2" Residue "I GLU 62": "OE1" <-> "OE2" Residue "J ARG 85": "NH1" <-> "NH2" Residue "J ARG 212": "NH1" <-> "NH2" Residue "K GLU 80": "OE1" <-> "OE2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M GLU 188": "OE1" <-> "OE2" Residue "M GLU 211": "OE1" <-> "OE2" Residue "M GLU 349": "OE1" <-> "OE2" Residue "M GLU 369": "OE1" <-> "OE2" Residue "M GLU 395": "OE1" <-> "OE2" Residue "M GLU 410": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "N PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 67": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O GLU 202": "OE1" <-> "OE2" Residue "P TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 167": "OE1" <-> "OE2" Residue "Q GLU 45": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "Q GLU 104": "OE1" <-> "OE2" Residue "Q GLU 148": "OE1" <-> "OE2" Residue "Q GLU 156": "OE1" <-> "OE2" Residue "Q PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 215": "OE1" <-> "OE2" Residue "Q GLU 281": "OE1" <-> "OE2" Residue "Q GLU 335": "OE1" <-> "OE2" Residue "S GLU 35": "OE1" <-> "OE2" Residue "S GLU 49": "OE1" <-> "OE2" Residue "T GLU 73": "OE1" <-> "OE2" Residue "T GLU 105": "OE1" <-> "OE2" Residue "V GLU 131": "OE1" <-> "OE2" Residue "W GLU 93": "OE1" <-> "OE2" Residue "X GLU 125": "OE1" <-> "OE2" Residue "Y GLU 96": "OE1" <-> "OE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "a GLU 108": "OE1" <-> "OE2" Residue "a GLU 143": "OE1" <-> "OE2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "b GLU 27": "OE1" <-> "OE2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c GLU 177": "OE1" <-> "OE2" Residue "d GLU 12": "OE1" <-> "OE2" Residue "e GLU 64": "OE1" <-> "OE2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "f GLU 64": "OE1" <-> "OE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "g GLU 113": "OE1" <-> "OE2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "h GLU 55": "OE1" <-> "OE2" Residue "h GLU 59": "OE1" <-> "OE2" Residue "i GLU 274": "OE1" <-> "OE2" Residue "j GLU 68": "OE1" <-> "OE2" Residue "l GLU 75": "OE1" <-> "OE2" Residue "l GLU 353": "OE1" <-> "OE2" Residue "l GLU 397": "OE1" <-> "OE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 170": "OE1" <-> "OE2" Residue "n GLU 48": "OE1" <-> "OE2" Residue "n GLU 53": "OE1" <-> "OE2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "o GLU 46": "OE1" <-> "OE2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p GLU 70": "OE1" <-> "OE2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p GLU 123": "OE1" <-> "OE2" Residue "p GLU 152": "OE1" <-> "OE2" Residue "p GLU 176": "OE1" <-> "OE2" Residue "r GLU 222": "OE1" <-> "OE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "s GLU 192": "OE1" <-> "OE2" Residue "u GLU 139": "OE1" <-> "OE2" Residue "w GLU 148": "OE1" <-> "OE2" Residue "w GLU 171": "OE1" <-> "OE2" Residue "w GLU 185": "OE1" <-> "OE2" Residue "w GLU 248": "OE1" <-> "OE2" Residue "w GLU 303": "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: 66899 Number of models: 1 Model: "" Number of chains: 68 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: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1248 Classifications: {'peptide': 156} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 145} 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: 5296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5296 Classifications: {'peptide': 690} Link IDs: {'PTRANS': 32, 'TRANS': 657} Chain: "N" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1204 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 11, 'TRANS': 132} Chain: "O" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1671 Classifications: {'peptide': 217} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 195} Chain: "P" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1738 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "Q" Number of atoms: 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: 879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 879 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 11, 'TRANS': 91} Chain breaks: 1 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 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: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 800 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain breaks: 1 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: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1534 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 17, 'TRANS': 160} 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: 2587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2587 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 303} 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: "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: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Unusual residues: {'PEE': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 60 Unusual residues: {'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} 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: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 134 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 134 Unusual residues: {'CDL': 1, 'PEE': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 17 Chain: "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: 91 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 91 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 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: 150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 150 Unusual residues: {'PEE': 2, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "l" Number of atoms: 245 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 245 Unusual residues: {'CDL': 2, 'PEE': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "m" 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: "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: 307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 307 Unusual residues: {'CDL': 1, 'PEE': 1, 'PLX': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} 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 48.732 49.349 176.231 1.00 37.31 S ATOM 3048 SG CYS A 425 48.209 45.894 182.069 1.00 44.13 S ATOM 2726 SG CYS A 385 45.717 44.938 176.262 1.00 41.46 S ATOM 2687 SG CYS A 379 43.790 49.942 180.331 1.00 45.12 S ATOM 3949 SG CYS B 113 37.168 66.750 142.198 1.00 43.12 S ATOM 3968 SG CYS B 116 42.248 63.767 145.598 1.00 40.01 S ATOM 3991 SG CYS B 119 43.281 66.772 140.274 1.00 48.37 S ATOM 4320 SG CYS B 162 40.402 61.020 141.016 1.00 45.46 S ATOM 4018 SG CYS B 123 49.357 69.404 135.627 1.00 56.90 S ATOM 4244 SG CYS B 152 47.207 67.898 129.804 1.00 42.66 S ATOM 4291 SG CYS B 158 45.245 64.117 134.504 1.00 34.62 S ATOM 4270 SG CYS B 155 51.406 64.229 132.947 1.00 43.70 S ATOM 5712 SG CYS C 166 53.195 67.544 125.466 1.00 37.93 S ATOM 4978 SG CYS C 71 57.640 67.476 121.186 1.00 41.91 S ATOM 4984 SG CYS C 72 54.798 69.515 119.416 1.00 37.02 S ATOM 4978 SG CYS C 71 57.640 67.476 121.186 1.00 41.91 S ATOM 5482 SG CYS C 136 56.212 72.273 124.245 1.00 35.60 S ATOM 14520 SG CYS M 131 41.984 63.686 157.943 1.00 37.40 S ATOM 14499 SG CYS M 128 45.295 59.098 154.598 1.00 34.50 S ATOM 14560 SG CYS M 137 47.603 62.333 159.957 1.00 35.98 S ATOM 14892 SG CYS M 179 46.289 62.031 171.009 1.00 36.39 S ATOM 15246 SG CYS M 226 43.200 65.045 166.868 1.00 35.75 S ATOM 14916 SG CYS M 182 41.017 65.126 172.968 1.00 33.43 S ATOM 14869 SG CYS M 176 40.580 59.608 169.346 1.00 33.25 S ATOM 14117 SG CYS M 78 57.721 57.184 174.027 1.00 39.80 S ATOM 14218 SG CYS M 92 56.242 59.031 176.796 1.00 38.42 S ATOM 14006 SG CYS M 64 51.746 59.071 174.408 1.00 35.11 S ATOM 14092 SG CYS M 75 52.559 57.272 171.372 1.00 35.04 S ATOM 21055 SG CYS O 135 32.298 32.366 184.458 1.00 72.35 S ATOM 21089 SG CYS O 140 32.099 28.898 185.108 1.00 73.75 S ATOM 21369 SG CYS O 176 36.775 34.018 186.863 1.00 70.59 S ATOM 21392 SG CYS O 180 36.808 30.455 186.831 1.00 80.04 S ATOM 28050 SG CYS T 86 29.778 53.347 150.068 1.00 46.07 S ATOM 28228 SG CYS T 111 30.710 56.420 151.020 1.00 46.75 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.50 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.50 Time building chain proxies: 26.45, per 1000 atoms: 0.40 Number of scatterers: 66899 At special positions: 0 Unit cell: (212.692, 222.359, 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 11997 8.00 N 11096 7.00 C 43261 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=6, symmetry=0 Number of additional bonds: simple=6, symmetry=0 Coordination: Other bonds: Time building additional restraints: 21.81 Conformation dependent library (CDL) restraints added in 9.0 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="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="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb=" SF4 A 501 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb=" 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="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb=" SF4 C 301 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " 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="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb=" SF4 M 802 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " 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: 335 helices and 28 sheets defined 52.5% alpha, 4.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.50 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 Processing helix chain 'A' and resid 126 through 132 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 164 through 178 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: 4.647A 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: 3.828A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.038A 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: 5.729A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU B 210 " --> pdb=" O GLN B 206 " (cutoff:3.500A) removed outlier: 6.054A 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 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'C' and resid 111 through 123 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 134 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 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: 4.119A 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: 4.582A 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: 5.184A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N TYR F 41 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.753A 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: 3.775A 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 132 through 135 No H-bonds generated for 'chain 'G' and resid 132 through 135' Processing helix chain 'G' and resid 141 through 151 Processing helix chain 'H' and resid 20 through 37 removed outlier: 3.993A 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 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 76 removed outlier: 4.166A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 4.187A 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 159 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 212 through 218 removed outlier: 3.762A 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 323 Processing helix chain 'J' and resid 336 through 338 No H-bonds generated for 'chain 'J' and resid 336 through 338' Processing helix chain 'J' and resid 345 through 356 removed outlier: 4.255A pdb=" N ILE J 350 " --> pdb=" O GLU J 346 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N GLU J 351 " --> pdb=" O LEU J 347 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 5.590A 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: 4.386A 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 131 through 141 Processing helix chain 'L' and resid 161 through 163 No H-bonds generated for 'chain 'L' and resid 161 through 163' Processing helix chain 'M' and resid 49 through 56 Processing helix chain 'M' and resid 107 through 122 Processing helix chain 'M' and resid 128 through 130 No H-bonds generated for 'chain 'M' and resid 128 through 130' Processing helix chain 'M' and resid 138 through 146 Processing helix chain 'M' and resid 173 through 175 No H-bonds generated for 'chain 'M' and resid 173 through 175' Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 219 through 225 removed outlier: 3.591A pdb=" N ILE M 222 " --> pdb=" O SER M 219 " (cutoff:3.500A) removed outlier: 3.874A 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 360 Processing helix chain 'M' and resid 378 through 380 No H-bonds generated for 'chain 'M' and resid 378 through 380' 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 390 through 396 removed outlier: 4.103A pdb=" N GLU M 395 " --> pdb=" O ILE M 391 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N GLU M 396 " --> 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 503 Processing helix chain 'M' and resid 522 through 527 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 619 through 629 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 653 No H-bonds generated for 'chain 'M' and resid 651 through 653' 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: 4.815A 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 146 through 156 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 53 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 3.555A pdb=" N VAL P 93 " --> pdb=" O PRO P 90 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ILE P 94 " --> pdb=" O ASP P 91 " (cutoff:3.500A) Proline residue: P 95 - end of helix Processing helix chain 'P' and resid 161 through 173 removed outlier: 4.193A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (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: 4.152A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLY Q 48 " --> pdb=" O ALA Q 44 " (cutoff:3.500A) Processing helix chain 'Q' and resid 57 through 60 removed outlier: 4.299A 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: 4.136A pdb=" N GLU Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.387A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.741A 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: 4.295A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 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: 4.323A 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: 4.398A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 removed outlier: 4.222A pdb=" N VAL Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.558A 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: 4.305A pdb=" N ILE S 18 " --> pdb=" O CYS S 15 " (cutoff:3.500A) Proline residue: S 19 - end of helix removed outlier: 4.386A 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: 3.739A pdb=" N THR V 121 " --> pdb=" O TYR V 117 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 99 Proline residue: W 73 - end of helix removed outlier: 3.839A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 124 No H-bonds generated for 'chain 'W' and resid 121 through 124' Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.325A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 88 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.551A pdb=" N LYS X 137 " --> pdb=" O ILE X 133 " (cutoff:3.500A) 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 38 Processing helix chain 'Z' and resid 47 through 53 removed outlier: 4.892A 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 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 25 Processing helix chain 'b' and resid 65 through 73 removed outlier: 3.569A 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: 4.359A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.923A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 175 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 removed outlier: 3.868A pdb=" N SER e 103 " --> pdb=" O LEU e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 115 through 131 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 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 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 44 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: 3.606A 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: 4.263A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.715A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.970A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 193 removed outlier: 3.706A pdb=" N ALA i 192 " --> pdb=" O GLY i 188 " (cutoff:3.500A) removed outlier: 4.311A 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: 3.886A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.348A 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: 4.319A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 3.962A 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 26 Proline residue: j 25 - end of helix Processing helix chain 'j' and resid 53 through 78 Proline residue: j 74 - end of helix removed outlier: 5.905A 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: 3.835A 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: 4.074A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.719A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 26 through 28 No H-bonds generated for 'chain 'l' and resid 26 through 28' Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.620A 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: 3.815A 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: 3.561A pdb=" N GLY l 148 " --> pdb=" O TRP l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.884A 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: 4.310A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 246 Processing helix chain 'l' and resid 255 through 262 Processing helix chain 'l' and resid 264 through 267 No H-bonds generated for 'chain 'l' and resid 264 through 267' Processing helix chain 'l' and resid 272 through 293 Processing helix chain 'l' and resid 298 through 318 Processing helix chain 'l' and resid 322 through 350 removed outlier: 3.646A 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 387 through 400 removed outlier: 3.883A pdb=" N SER l 391 " --> pdb=" O THR l 387 " (cutoff:3.500A) removed outlier: 4.149A 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: 3.542A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.618A pdb=" N THR l 507 " --> pdb=" O GLU l 503 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.800A 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: 4.196A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N LEU l 536 " --> pdb=" O MET l 533 " (cutoff:3.500A) Proline residue: l 537 - end of helix 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: 3.986A pdb=" N LEU m 61 " --> pdb=" O PHE m 57 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU m 65 " --> pdb=" O LEU m 61 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N VAL m 66 " --> pdb=" O GLY m 62 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 148 removed outlier: 4.211A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) removed outlier: 4.477A 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: 6.589A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.694A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 21 through 23 No H-bonds generated for 'chain 'o' and resid 21 through 23' Processing helix chain 'o' and resid 27 through 51 Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 118 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 49 Processing helix chain 'p' and resid 57 through 62 Processing helix chain 'p' and resid 65 through 73 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: 3.780A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 3.814A 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: 4.144A 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: 4.185A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 83 removed outlier: 3.901A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix removed outlier: 4.241A pdb=" N SER r 82 " --> pdb=" O MET r 78 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N HIS r 83 " --> pdb=" O ALA r 79 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.688A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 135 removed outlier: 4.400A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.455A 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 170 removed outlier: 4.070A pdb=" N THR r 153 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY r 156 " --> pdb=" O TYR r 152 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 3.808A 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 206 removed outlier: 4.021A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LYS r 206 " --> pdb=" O ALA r 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.195A 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: 5.169A 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: 4.291A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) removed outlier: 3.726A 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: 3.618A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (cutoff:3.500A) Processing helix chain 'r' and resid 348 through 351 No H-bonds generated for 'chain 'r' and resid 348 through 351' Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 392 through 415 removed outlier: 3.961A pdb=" N THR r 414 " --> pdb=" O MET r 410 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix removed outlier: 4.380A 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: 4.020A pdb=" N THR s 21 " --> pdb=" O VAL s 17 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 47 through 56 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.206A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 4.305A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 3.816A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 removed outlier: 3.672A 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 276 Processing helix chain 's' and resid 282 through 311 removed outlier: 5.084A 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: 3.797A 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 175 Processing helix chain 'w' and resid 181 through 197 removed outlier: 5.048A 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 252 removed outlier: 3.891A pdb=" N LYS w 252 " --> pdb=" O GLU w 248 " (cutoff:3.500A) 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: 3.915A 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 239 through 244 removed outlier: 3.533A pdb=" N THR A 241 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.989A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.401A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) 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: 6.050A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.237A 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: 6.611A pdb=" N VAL C 102 " --> pdb=" O MET C 65 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N PHE C 67 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N ILE C 104 " --> pdb=" O PHE C 67 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.592A 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 removed outlier: 6.716A pdb=" N ARG F 68 " --> pdb=" O ARG F 17 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ILE F 19 " --> pdb=" O TRP F 66 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N TRP F 66 " --> pdb=" O ILE F 19 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ILE F 21 " --> pdb=" O LYS F 64 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N LYS F 64 " --> pdb=" O ILE F 21 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.474A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.473A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 7.002A 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 169 through 171 Processing sheet with id= L, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= M, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= N, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= O, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.852A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 8.246A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.403A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'M' and resid 513 through 516 removed outlier: 6.192A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= R, first strand: chain 'N' and resid 60 through 63 removed outlier: 3.778A pdb=" N GLY N 40 " --> pdb=" O TYR N 48 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.916A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N CYS O 135 " --> pdb=" O MET O 185 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N MET O 185 " --> pdb=" O CYS O 135 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.753A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N LEU P 84 " --> pdb=" O ARG P 142 " (cutoff:3.500A) removed outlier: 8.185A pdb=" N LYS P 144 " --> pdb=" O LEU P 84 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ILE P 86 " --> pdb=" O LYS P 144 " (cutoff:3.500A) removed outlier: 8.494A pdb=" N TYR P 146 " --> pdb=" O ILE P 86 " (cutoff:3.500A) removed outlier: 8.621A pdb=" N ILE P 88 " --> pdb=" O TYR P 146 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= V, first strand: chain 'Q' and resid 80 through 84 removed outlier: 3.770A pdb=" N ARG Q 96 " --> pdb=" O HIS Q 112 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS Q 108 " --> pdb=" O GLU Q 100 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= X, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= Y, first strand: chain 'l' and resid 69 through 71 Processing sheet with id= Z, first strand: chain 'l' and resid 62 through 67 removed outlier: 3.667A pdb=" N ASN l 65 " --> pdb=" O LEU l 78 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.707A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= AA Processing sheet with id= AB, first strand: chain 'w' and resid 84 through 86 2904 hydrogen bonds defined for protein. 8178 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: 21.83 Time building geometry restraints manager: 23.88 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: 27284 1.40 - 1.62: 40352 1.62 - 1.84: 819 1.84 - 2.06: 6 2.06 - 2.29: 80 Bond restraints: 68541 Sorted by residual: bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.298 0.226 2.00e-02 2.50e+03 1.28e+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=" CA7 CDL a 201 " pdb=" OA8 CDL a 201 " ideal model delta sigma weight residual 1.334 1.454 -0.120 1.10e-02 8.26e+03 1.20e+02 bond pdb=" CA7 CDL u 201 " pdb=" OA8 CDL u 201 " ideal model delta sigma weight residual 1.334 1.454 -0.120 1.10e-02 8.26e+03 1.19e+02 bond pdb=" CA7 CDL N 201 " pdb=" OA8 CDL N 201 " ideal model delta sigma weight residual 1.334 1.454 -0.120 1.10e-02 8.26e+03 1.19e+02 ... (remaining 68536 not shown) Histogram of bond angle deviations from ideal: 73.60 - 85.77: 76 85.77 - 97.93: 4 97.93 - 110.10: 11459 110.10 - 122.26: 71799 122.26 - 134.43: 9325 Bond angle restraints: 92663 Sorted by residual: angle pdb=" N CYS O 225 " pdb=" CA CYS O 225 " pdb=" C CYS O 225 " ideal model delta sigma weight residual 111.39 123.78 -12.39 1.38e+00 5.25e-01 8.06e+01 angle pdb=" N GLY a 94 " pdb=" CA GLY a 94 " pdb=" C GLY a 94 " ideal model delta sigma weight residual 112.54 123.85 -11.31 1.28e+00 6.10e-01 7.81e+01 angle pdb=" C11 CDL i 401 " pdb=" CA5 CDL i 401 " pdb=" OA6 CDL i 401 " ideal model delta sigma weight residual 111.33 120.86 -9.53 1.32e+00 5.72e-01 5.20e+01 angle pdb=" C11 CDL u 201 " pdb=" CA5 CDL u 201 " pdb=" OA6 CDL u 201 " ideal model delta sigma weight residual 111.33 120.72 -9.39 1.32e+00 5.72e-01 5.05e+01 angle pdb=" C MET l 383 " pdb=" N PRO l 384 " pdb=" CA PRO l 384 " ideal model delta sigma weight residual 119.78 127.05 -7.27 1.03e+00 9.43e-01 4.99e+01 ... (remaining 92658 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.82: 40399 35.82 - 71.65: 1162 71.65 - 107.47: 104 107.47 - 143.30: 29 143.30 - 179.12: 16 Dihedral angle restraints: 41710 sinusoidal: 18009 harmonic: 23701 Sorted by residual: 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 -60.00 115.09 -175.09 1 2.00e+01 2.50e-03 4.79e+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 87.18 170.41 1 2.00e+01 2.50e-03 4.77e+01 dihedral pdb=" CB CYS F 24 " pdb=" SG CYS F 24 " pdb=" SG CYS F 58 " pdb=" CB CYS F 58 " ideal model delta sinusoidal sigma weight residual -86.00 -142.99 56.99 1 1.00e+01 1.00e-02 4.37e+01 ... (remaining 41707 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.107: 9810 0.107 - 0.215: 210 0.215 - 0.322: 11 0.322 - 0.429: 2 0.429 - 0.537: 1 Chirality restraints: 10034 Sorted by residual: chirality pdb=" CA CYS O 225 " pdb=" N CYS O 225 " pdb=" C CYS O 225 " pdb=" CB CYS O 225 " both_signs ideal model delta sigma weight residual False 2.51 1.97 0.54 2.00e-01 2.50e+01 7.20e+00 chirality pdb=" CA SER O 224 " pdb=" N SER O 224 " pdb=" C SER O 224 " pdb=" CB SER O 224 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.49e+00 chirality pdb=" CA PHE i 90 " pdb=" N PHE i 90 " pdb=" C PHE i 90 " pdb=" CB PHE i 90 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.68e+00 ... (remaining 10031 not shown) Planarity restraints: 11566 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 401 " -0.372 2.00e-02 2.50e+03 4.79e-01 2.87e+03 pdb=" C11 UQ s 401 " -0.182 2.00e-02 2.50e+03 pdb=" C7 UQ s 401 " -0.563 2.00e-02 2.50e+03 pdb=" C8 UQ s 401 " 0.693 2.00e-02 2.50e+03 pdb=" C9 UQ s 401 " 0.424 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 401 " -0.261 2.00e-02 2.50e+03 2.63e-01 8.65e+02 pdb=" C18 UQ s 401 " 0.220 2.00e-02 2.50e+03 pdb=" C19 UQ s 401 " 0.367 2.00e-02 2.50e+03 pdb=" C20 UQ s 401 " -0.018 2.00e-02 2.50e+03 pdb=" C21 UQ s 401 " -0.308 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ s 401 " 0.165 2.00e-02 2.50e+03 2.10e-01 5.49e+02 pdb=" C13 UQ s 401 " -0.097 2.00e-02 2.50e+03 pdb=" C14 UQ s 401 " -0.353 2.00e-02 2.50e+03 pdb=" C15 UQ s 401 " 0.048 2.00e-02 2.50e+03 pdb=" C16 UQ s 401 " 0.237 2.00e-02 2.50e+03 ... (remaining 11563 not shown) Histogram of nonbonded interaction distances: 1.48 - 2.16: 14 2.16 - 2.85: 22150 2.85 - 3.53: 94816 3.53 - 4.22: 154903 4.22 - 4.90: 282511 Nonbonded interactions: 554394 Sorted by model distance: nonbonded pdb=" NH1 ARG l 161 " pdb=" OE1 GLU l 238 " model vdw 1.477 2.520 nonbonded pdb=" O ASP w 236 " pdb=" OD1 ASN w 239 " model vdw 1.661 3.040 nonbonded pdb=" CE1 HIS n 14 " pdb=" ND2 ASN r 26 " model vdw 1.877 3.340 nonbonded pdb=" O ASP Y 76 " pdb=" OH TYR l 385 " model vdw 1.900 2.440 nonbonded pdb=" NH2 ARG J 209 " pdb=" OE2 GLU J 351 " model vdw 2.007 2.520 ... (remaining 554389 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.850 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: 0.060 Extract box with map and model: 9.950 Check model and map are aligned: 0.780 Set scattering table: 0.480 Process input model: 157.340 Find NCS groups from input model: 2.110 Set up NCS constraints: 0.270 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 175.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 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 : 0.006 0.226 68541 Z= 0.370 Angle : 0.778 17.012 92663 Z= 0.402 Chirality : 0.043 0.537 10034 Planarity : 0.007 0.479 11566 Dihedral : 17.161 179.124 26403 Min Nonbonded Distance : 1.477 Molprobity Statistics. All-atom Clashscore : 10.51 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.84 % Favored : 96.10 % Rotamer: Outliers : 0.18 % Allowed : 0.38 % Favored : 99.43 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.65 % 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: 1.15 (0.10), residues: 8027 helix: 1.73 (0.08), residues: 4238 sheet: 0.43 (0.25), residues: 424 loop : -0.41 (0.11), residues: 3365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP c 145 HIS 0.007 0.001 HIS A 457 PHE 0.032 0.001 PHE c 144 TYR 0.035 0.001 TYR C 142 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 1443 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 1430 time to evaluate : 7.065 Fit side-chains revert: symmetry clash REVERT: A 134 ASP cc_start: 0.7979 (t0) cc_final: 0.7760 (t0) REVERT: C 154 ASP cc_start: 0.8479 (p0) cc_final: 0.8217 (p0) REVERT: E 91 GLU cc_start: 0.8289 (tp30) cc_final: 0.8067 (tp30) REVERT: G 107 ASP cc_start: 0.7678 (m-30) cc_final: 0.7314 (t0) REVERT: J 120 VAL cc_start: 0.9523 (m) cc_final: 0.9296 (p) REVERT: J 205 ASP cc_start: 0.7912 (t0) cc_final: 0.7501 (t0) REVERT: K 76 LEU cc_start: 0.9059 (mt) cc_final: 0.8789 (mt) REVERT: Q 185 MET cc_start: 0.9010 (tpp) cc_final: 0.8715 (tpt) REVERT: Q 243 ASP cc_start: 0.7965 (m-30) cc_final: 0.7743 (m-30) REVERT: U 77 SER cc_start: 0.9249 (t) cc_final: 0.8998 (p) REVERT: Y 64 THR cc_start: 0.8965 (m) cc_final: 0.8764 (m) REVERT: a 52 LYS cc_start: 0.7715 (pttm) cc_final: 0.7425 (pttm) REVERT: b 13 GLN cc_start: 0.8144 (tt0) cc_final: 0.7931 (tt0) REVERT: b 17 GLU cc_start: 0.8099 (tp30) cc_final: 0.7815 (tp30) REVERT: c 34 LYS cc_start: 0.8829 (mmtt) cc_final: 0.8503 (tppt) REVERT: c 103 GLU cc_start: 0.8373 (pt0) cc_final: 0.8071 (pt0) REVERT: d 59 ASN cc_start: 0.8415 (t0) cc_final: 0.8160 (t0) REVERT: e 111 ASP cc_start: 0.7861 (t0) cc_final: 0.7504 (t0) REVERT: g 43 SER cc_start: 0.9119 (m) cc_final: 0.8872 (m) REVERT: i 159 MET cc_start: 0.8751 (tpp) cc_final: 0.8529 (tpt) REVERT: i 179 MET cc_start: 0.8745 (mmp) cc_final: 0.8507 (mmt) REVERT: i 187 MET cc_start: 0.7421 (mmt) cc_final: 0.7125 (mmt) REVERT: i 282 MET cc_start: 0.8361 (mtt) cc_final: 0.8112 (mtm) REVERT: i 284 MET cc_start: 0.8502 (mmm) cc_final: 0.8178 (mmt) REVERT: j 90 MET cc_start: 0.8852 (mmp) cc_final: 0.8644 (mmp) REVERT: k 21 MET cc_start: 0.8201 (mmt) cc_final: 0.8000 (mmt) REVERT: l 69 MET cc_start: 0.9020 (ptt) cc_final: 0.8769 (ptt) REVERT: l 385 TYR cc_start: 0.8141 (m-80) cc_final: 0.7777 (m-80) REVERT: l 525 MET cc_start: 0.8988 (mmm) cc_final: 0.8575 (mtt) REVERT: o 87 SER cc_start: 0.9016 (m) cc_final: 0.8779 (m) REVERT: r 14 MET cc_start: 0.8721 (tmm) cc_final: 0.8428 (tmm) REVERT: r 410 MET cc_start: 0.8502 (ttp) cc_final: 0.8237 (ttp) REVERT: u 69 ASP cc_start: 0.8002 (m-30) cc_final: 0.7579 (m-30) REVERT: u 90 ASP cc_start: 0.8547 (t70) cc_final: 0.8265 (t70) REVERT: v 39 MET cc_start: 0.6445 (mmm) cc_final: 0.6155 (mmm) REVERT: v 59 CYS cc_start: 0.7803 (m) cc_final: 0.6356 (m) REVERT: v 76 ASN cc_start: 0.8721 (t0) cc_final: 0.8425 (t0) REVERT: v 101 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7732 (mm-30) REVERT: w 223 ASN cc_start: 0.8913 (t0) cc_final: 0.8665 (t0) REVERT: w 241 TYR cc_start: 0.8166 (OUTLIER) cc_final: 0.7811 (m-80) outliers start: 13 outliers final: 4 residues processed: 1437 average time/residue: 0.6523 time to fit residues: 1590.7760 Evaluate side-chains 1222 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1217 time to evaluate : 5.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain X residue 98 LEU Chi-restraints excluded: chain w residue 241 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 669 optimal weight: 0.9990 chunk 601 optimal weight: 4.9990 chunk 333 optimal weight: 4.9990 chunk 205 optimal weight: 3.9990 chunk 405 optimal weight: 9.9990 chunk 321 optimal weight: 4.9990 chunk 621 optimal weight: 2.9990 chunk 240 optimal weight: 0.7980 chunk 377 optimal weight: 0.8980 chunk 462 optimal weight: 9.9990 chunk 720 optimal weight: 0.7980 overall best weight: 1.2984 ------------------------------------------------------------------------------- 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** ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 50 GLN ** J 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN K 78 HIS L 163 ASN M 66 HIS ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN P 75 GLN P 180 ASN Q 147 ASN V 129 GLN Y 39 HIS a 90 ASN c 132 HIS c 154 GLN d 149 HIS e 132 ASN i 91 ASN i 322 GLN j 82 ASN j 83 ASN n 14 HIS p 124 GLN r 251 ASN v 47 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8491 moved from start: 0.0744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 68541 Z= 0.199 Angle : 0.542 11.928 92663 Z= 0.266 Chirality : 0.041 0.175 10034 Planarity : 0.004 0.056 11566 Dihedral : 15.222 171.408 10408 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.90 % Favored : 96.09 % Rotamer: Outliers : 1.08 % Allowed : 7.33 % Favored : 91.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % 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: 1.24 (0.10), residues: 8027 helix: 1.82 (0.08), residues: 4263 sheet: 0.36 (0.25), residues: 429 loop : -0.40 (0.11), residues: 3335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.012 0.001 HIS Q 223 PHE 0.029 0.001 PHE l 335 TYR 0.026 0.001 TYR C 142 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 1329 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 1253 time to evaluate : 5.926 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 134 ASP cc_start: 0.7975 (t0) cc_final: 0.7689 (t0) REVERT: A 323 SER cc_start: 0.8783 (m) cc_final: 0.8437 (p) REVERT: C 51 ASP cc_start: 0.8228 (t0) cc_final: 0.7990 (t0) REVERT: C 154 ASP cc_start: 0.8477 (p0) cc_final: 0.8274 (p0) REVERT: E 91 GLU cc_start: 0.8304 (tp30) cc_final: 0.8034 (tp30) REVERT: F 39 LYS cc_start: 0.8354 (mmtp) cc_final: 0.8118 (mmmt) REVERT: G 97 LYS cc_start: 0.8830 (mttm) cc_final: 0.8563 (pttp) REVERT: G 107 ASP cc_start: 0.7603 (m-30) cc_final: 0.7062 (t0) REVERT: J 220 MET cc_start: 0.7190 (mmm) cc_final: 0.6777 (mtt) REVERT: N 101 LYS cc_start: 0.8119 (ptpt) cc_final: 0.7907 (ptpt) REVERT: Q 185 MET cc_start: 0.8899 (tpp) cc_final: 0.8522 (tpt) REVERT: Q 243 ASP cc_start: 0.7956 (m-30) cc_final: 0.7733 (m-30) REVERT: U 77 SER cc_start: 0.9316 (t) cc_final: 0.9071 (p) REVERT: V 58 ARG cc_start: 0.8452 (ttp-110) cc_final: 0.8146 (ttp80) REVERT: X 89 LEU cc_start: 0.9426 (mm) cc_final: 0.8894 (mm) REVERT: X 125 GLU cc_start: 0.8434 (tm-30) cc_final: 0.8006 (tm-30) REVERT: Z 30 GLU cc_start: 0.7101 (mp0) cc_final: 0.6858 (mp0) REVERT: Z 35 LYS cc_start: 0.9147 (mttp) cc_final: 0.8937 (mppt) REVERT: a 52 LYS cc_start: 0.7735 (pttm) cc_final: 0.7408 (pttm) REVERT: c 34 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8740 (tppt) REVERT: e 111 ASP cc_start: 0.7962 (t0) cc_final: 0.7538 (t0) REVERT: g 43 SER cc_start: 0.9142 (m) cc_final: 0.8897 (m) REVERT: i 179 MET cc_start: 0.8759 (mmp) cc_final: 0.8497 (mmt) REVERT: i 284 MET cc_start: 0.8520 (mmm) cc_final: 0.8189 (mmt) REVERT: j 90 MET cc_start: 0.8881 (mmp) cc_final: 0.8666 (mmp) REVERT: k 58 MET cc_start: 0.8649 (mtm) cc_final: 0.8445 (mtp) REVERT: l 69 MET cc_start: 0.9023 (ptt) cc_final: 0.8812 (ptt) REVERT: l 504 LEU cc_start: 0.8964 (tt) cc_final: 0.8702 (tt) REVERT: l 525 MET cc_start: 0.8984 (mmm) cc_final: 0.8548 (mtt) REVERT: m 34 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8855 (mp) REVERT: o 113 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8445 (mm-30) REVERT: r 410 MET cc_start: 0.8603 (ttp) cc_final: 0.8301 (ttp) REVERT: u 69 ASP cc_start: 0.8020 (m-30) cc_final: 0.7759 (m-30) REVERT: u 90 ASP cc_start: 0.8539 (t70) cc_final: 0.8137 (t0) REVERT: v 39 MET cc_start: 0.6570 (mmm) cc_final: 0.6199 (mmm) REVERT: v 62 TYR cc_start: 0.8211 (m-80) cc_final: 0.7578 (m-80) REVERT: v 76 ASN cc_start: 0.8797 (t0) cc_final: 0.8482 (t0) REVERT: v 91 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8750 (mm-30) REVERT: w 241 TYR cc_start: 0.8313 (OUTLIER) cc_final: 0.7870 (m-80) outliers start: 76 outliers final: 59 residues processed: 1287 average time/residue: 0.6407 time to fit residues: 1396.0084 Evaluate side-chains 1250 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 1189 time to evaluate : 5.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 515 ILE Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 41 ILE Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 128 THR Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 82 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 400 optimal weight: 5.9990 chunk 223 optimal weight: 5.9990 chunk 599 optimal weight: 8.9990 chunk 490 optimal weight: 3.9990 chunk 198 optimal weight: 6.9990 chunk 721 optimal weight: 2.9990 chunk 779 optimal weight: 5.9990 chunk 642 optimal weight: 10.0000 chunk 715 optimal weight: 4.9990 chunk 245 optimal weight: 7.9990 chunk 578 optimal weight: 4.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- 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** I 21 GLN J 169 HIS J 171 ASN ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 499 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 69 ASN N 135 GLN ** O 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN P 247 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS e 86 ASN i 322 GLN ** k 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 603 ASN r 26 ASN r 415 GLN s 235 ASN u 64 ASN v 47 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.1517 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.099 68541 Z= 0.533 Angle : 0.683 11.128 92663 Z= 0.341 Chirality : 0.048 0.214 10034 Planarity : 0.005 0.059 11566 Dihedral : 14.446 177.265 10404 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.76 % Favored : 95.22 % Rotamer: Outliers : 2.00 % Allowed : 9.94 % Favored : 88.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % 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: 0.80 (0.09), residues: 8027 helix: 1.48 (0.08), residues: 4295 sheet: -0.04 (0.25), residues: 418 loop : -0.62 (0.11), residues: 3314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP P 165 HIS 0.009 0.001 HIS Q 223 PHE 0.036 0.002 PHE i 292 TYR 0.045 0.002 TYR w 129 ARG 0.007 0.001 ARG H 96 *********************** 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 1338 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1197 time to evaluate : 6.146 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8391 (t80) cc_final: 0.8138 (m-10) REVERT: A 134 ASP cc_start: 0.8554 (t0) cc_final: 0.8018 (t0) REVERT: A 165 GLU cc_start: 0.8795 (OUTLIER) cc_final: 0.8576 (mp0) REVERT: C 51 ASP cc_start: 0.8324 (t0) cc_final: 0.8025 (t0) REVERT: C 87 ASP cc_start: 0.9047 (t0) cc_final: 0.8826 (t0) REVERT: E 91 GLU cc_start: 0.8435 (tp30) cc_final: 0.8152 (tp30) REVERT: G 97 LYS cc_start: 0.8832 (mttm) cc_final: 0.8557 (pttp) REVERT: H 81 ILE cc_start: 0.8978 (OUTLIER) cc_final: 0.8596 (mp) REVERT: I 51 ASN cc_start: 0.9000 (t0) cc_final: 0.8731 (t0) REVERT: I 93 LYS cc_start: 0.8682 (tppt) cc_final: 0.8457 (tppt) REVERT: J 92 MET cc_start: 0.9031 (tpp) cc_final: 0.8702 (tpp) REVERT: J 220 MET cc_start: 0.7234 (mmm) cc_final: 0.6898 (mtt) REVERT: M 288 ASP cc_start: 0.8569 (OUTLIER) cc_final: 0.8252 (t0) REVERT: Q 185 MET cc_start: 0.8891 (tpp) cc_final: 0.8647 (tpt) REVERT: V 58 ARG cc_start: 0.8602 (ttp-110) cc_final: 0.8325 (ttp80) REVERT: X 99 SER cc_start: 0.8381 (t) cc_final: 0.8041 (p) REVERT: X 125 GLU cc_start: 0.8517 (tm-30) cc_final: 0.7841 (tm-30) REVERT: Y 59 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8434 (tp30) REVERT: Z 30 GLU cc_start: 0.7233 (mp0) cc_final: 0.6925 (mp0) REVERT: Z 35 LYS cc_start: 0.9081 (mttp) cc_final: 0.8705 (mppt) REVERT: a 52 LYS cc_start: 0.7765 (pttm) cc_final: 0.7432 (pttm) REVERT: b 25 ASP cc_start: 0.8720 (m-30) cc_final: 0.8450 (m-30) REVERT: c 83 GLN cc_start: 0.8730 (mt0) cc_final: 0.8496 (mt0) REVERT: c 97 LEU cc_start: 0.9332 (mp) cc_final: 0.9007 (mt) REVERT: e 79 ASP cc_start: 0.8199 (t0) cc_final: 0.7924 (t0) REVERT: e 111 ASP cc_start: 0.8257 (t0) cc_final: 0.7786 (t0) REVERT: g 3 MET cc_start: 0.8348 (mtp) cc_final: 0.8128 (tpp) REVERT: g 43 SER cc_start: 0.9206 (m) cc_final: 0.8967 (m) REVERT: i 18 MET cc_start: 0.7811 (tpt) cc_final: 0.7398 (mmt) REVERT: i 72 MET cc_start: 0.8583 (tpp) cc_final: 0.8270 (tpp) REVERT: l 69 MET cc_start: 0.9057 (ptt) cc_final: 0.8779 (ptt) REVERT: l 203 MET cc_start: 0.8592 (tpp) cc_final: 0.7963 (tpt) REVERT: l 525 MET cc_start: 0.9006 (mmm) cc_final: 0.8521 (mtt) REVERT: m 34 ILE cc_start: 0.9349 (OUTLIER) cc_final: 0.9010 (mp) REVERT: p 55 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8336 (mmtm) REVERT: s 233 MET cc_start: 0.8795 (tmm) cc_final: 0.8419 (tmm) REVERT: s 296 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8921 (tt) REVERT: u 69 ASP cc_start: 0.8039 (m-30) cc_final: 0.7741 (m-30) REVERT: u 90 ASP cc_start: 0.8826 (t70) cc_final: 0.8358 (t0) REVERT: v 15 LYS cc_start: 0.8879 (tptp) cc_final: 0.8672 (tptp) REVERT: v 39 MET cc_start: 0.6129 (mmm) cc_final: 0.5488 (mmm) REVERT: v 76 ASN cc_start: 0.8945 (t0) cc_final: 0.8440 (t0) REVERT: v 91 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8687 (mm-30) outliers start: 141 outliers final: 104 residues processed: 1272 average time/residue: 0.6598 time to fit residues: 1422.6707 Evaluate side-chains 1259 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1150 time to evaluate : 7.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 81 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain J residue 278 GLN Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 515 ILE Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 203 GLU Chi-restraints excluded: chain O residue 223 PHE Chi-restraints excluded: chain P residue 79 SER Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 110 SER Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain S residue 12 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 U residue 5 ILE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 69 ILE Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain X residue 154 VAL Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 128 THR Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain g residue 29 THR Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain i residue 300 SER Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 82 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 14 ILE Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 476 THR Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 19 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 31 CYS Chi-restraints excluded: chain p residue 61 THR 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 p residue 151 THR Chi-restraints excluded: chain r residue 365 THR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 64 ASN Chi-restraints excluded: chain v residue 81 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 712 optimal weight: 0.6980 chunk 542 optimal weight: 1.9990 chunk 374 optimal weight: 4.9990 chunk 79 optimal weight: 2.9990 chunk 344 optimal weight: 1.9990 chunk 484 optimal weight: 0.9980 chunk 724 optimal weight: 0.9990 chunk 766 optimal weight: 8.9990 chunk 378 optimal weight: 5.9990 chunk 686 optimal weight: 0.8980 chunk 206 optimal weight: 2.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- 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** ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 87 GLN O 89 GLN O 153 GLN T 63 ASN V 129 GLN W 76 GLN Y 39 HIS Y 57 GLN i 322 GLN l 59 GLN ** l 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 117 GLN r 251 ASN r 304 GLN ** u 64 ASN ** 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: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.1371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 68541 Z= 0.183 Angle : 0.537 10.828 92663 Z= 0.267 Chirality : 0.041 0.171 10034 Planarity : 0.004 0.053 11566 Dihedral : 13.648 173.356 10404 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.82 % Favored : 96.16 % Rotamer: Outliers : 1.57 % Allowed : 11.86 % Favored : 86.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.07 (0.10), residues: 8027 helix: 1.72 (0.08), residues: 4282 sheet: 0.09 (0.25), residues: 422 loop : -0.51 (0.11), residues: 3323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.004 0.001 HIS Q 223 PHE 0.027 0.001 PHE l 335 TYR 0.039 0.001 TYR w 129 ARG 0.005 0.000 ARG m 173 *********************** 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 1350 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1239 time to evaluate : 6.689 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8364 (t80) cc_final: 0.8108 (m-10) REVERT: A 134 ASP cc_start: 0.8436 (t0) cc_final: 0.7852 (t0) REVERT: A 165 GLU cc_start: 0.8737 (OUTLIER) cc_final: 0.8525 (mp0) REVERT: B 76 TYR cc_start: 0.8507 (OUTLIER) cc_final: 0.6474 (t80) REVERT: B 200 GLU cc_start: 0.7704 (pt0) cc_final: 0.7255 (tt0) REVERT: C 51 ASP cc_start: 0.8267 (t0) cc_final: 0.7976 (t0) REVERT: C 185 LYS cc_start: 0.9095 (tttt) cc_final: 0.8698 (ttpt) REVERT: E 91 GLU cc_start: 0.8452 (tp30) cc_final: 0.8143 (tp30) REVERT: G 97 LYS cc_start: 0.8826 (mttm) cc_final: 0.8566 (pttp) REVERT: H 81 ILE cc_start: 0.8877 (OUTLIER) cc_final: 0.8662 (mp) REVERT: I 93 LYS cc_start: 0.8669 (tppt) cc_final: 0.8463 (tppt) REVERT: J 92 MET cc_start: 0.9000 (tpp) cc_final: 0.8647 (tpp) REVERT: J 213 PHE cc_start: 0.7857 (t80) cc_final: 0.7644 (t80) REVERT: J 220 MET cc_start: 0.7245 (mmm) cc_final: 0.6924 (mtt) REVERT: M 288 ASP cc_start: 0.8444 (OUTLIER) cc_final: 0.8097 (t0) REVERT: Q 185 MET cc_start: 0.8908 (tpp) cc_final: 0.8441 (tpt) REVERT: U 11 ASN cc_start: 0.9175 (t0) cc_final: 0.8968 (t0) REVERT: V 58 ARG cc_start: 0.8596 (ttp-110) cc_final: 0.8349 (ttp80) REVERT: X 89 LEU cc_start: 0.9396 (mm) cc_final: 0.8887 (mm) REVERT: X 99 SER cc_start: 0.8394 (t) cc_final: 0.8108 (p) REVERT: X 125 GLU cc_start: 0.8438 (tm-30) cc_final: 0.7889 (tm-30) REVERT: Z 30 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6741 (mp0) REVERT: Z 35 LYS cc_start: 0.8962 (mttp) cc_final: 0.8703 (mppt) REVERT: a 52 LYS cc_start: 0.7754 (pttm) cc_final: 0.7474 (pttm) REVERT: b 25 ASP cc_start: 0.8712 (m-30) cc_final: 0.8444 (m-30) REVERT: e 111 ASP cc_start: 0.8304 (t0) cc_final: 0.7874 (t0) REVERT: g 43 SER cc_start: 0.9165 (m) cc_final: 0.8915 (m) REVERT: i 72 MET cc_start: 0.8537 (tpp) cc_final: 0.8202 (tpp) REVERT: i 304 MET cc_start: 0.8705 (mtm) cc_final: 0.8209 (mtm) REVERT: l 69 MET cc_start: 0.9024 (ptt) cc_final: 0.8749 (ptt) REVERT: l 203 MET cc_start: 0.8547 (tpp) cc_final: 0.7907 (tpt) REVERT: l 504 LEU cc_start: 0.9099 (tt) cc_final: 0.8756 (tt) REVERT: l 525 MET cc_start: 0.9002 (mmm) cc_final: 0.8688 (mtt) REVERT: m 34 ILE cc_start: 0.9273 (OUTLIER) cc_final: 0.8983 (mp) REVERT: p 55 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8328 (mmtm) REVERT: r 256 TYR cc_start: 0.8774 (OUTLIER) cc_final: 0.8256 (p90) REVERT: s 234 MET cc_start: 0.8377 (tpp) cc_final: 0.8132 (mmt) REVERT: u 69 ASP cc_start: 0.7892 (m-30) cc_final: 0.7576 (m-30) REVERT: u 90 ASP cc_start: 0.8688 (t70) cc_final: 0.8452 (t70) REVERT: v 15 LYS cc_start: 0.8867 (tptp) cc_final: 0.8655 (tptp) REVERT: v 39 MET cc_start: 0.6230 (mmm) cc_final: 0.5459 (mmm) REVERT: v 76 ASN cc_start: 0.8850 (t0) cc_final: 0.8354 (t0) REVERT: v 91 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8641 (mm-30) REVERT: v 101 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7843 (mm-30) REVERT: w 241 TYR cc_start: 0.8587 (OUTLIER) cc_final: 0.7841 (m-80) REVERT: w 246 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7637 (mm) outliers start: 111 outliers final: 73 residues processed: 1301 average time/residue: 0.6468 time to fit residues: 1426.1148 Evaluate side-chains 1265 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 1183 time to evaluate : 5.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain H residue 81 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 223 PHE Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain S residue 12 MET Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain Y residue 57 GLN Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 74 ILE Chi-restraints excluded: chain v residue 81 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 638 optimal weight: 4.9990 chunk 435 optimal weight: 0.9990 chunk 11 optimal weight: 8.9990 chunk 570 optimal weight: 6.9990 chunk 316 optimal weight: 6.9990 chunk 654 optimal weight: 3.9990 chunk 529 optimal weight: 0.5980 chunk 0 optimal weight: 10.0000 chunk 391 optimal weight: 1.9990 chunk 688 optimal weight: 4.9990 chunk 193 optimal weight: 5.9990 overall best weight: 2.5188 ------------------------------------------------------------------------------- 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** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 25 GLN ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN T 63 ASN V 129 GLN Y 39 HIS i 322 GLN l 59 GLN l 170 GLN l 400 ASN m 175 ASN r 304 GLN u 64 ASN v 47 ASN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.1516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 68541 Z= 0.309 Angle : 0.569 10.913 92663 Z= 0.282 Chirality : 0.043 0.191 10034 Planarity : 0.004 0.052 11566 Dihedral : 13.143 175.023 10404 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.50 % Favored : 95.49 % Rotamer: Outliers : 2.07 % Allowed : 12.81 % Favored : 85.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % 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: 1.02 (0.10), residues: 8027 helix: 1.68 (0.08), residues: 4294 sheet: 0.06 (0.25), residues: 420 loop : -0.54 (0.11), residues: 3313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.005 0.001 HIS p 26 PHE 0.031 0.001 PHE i 292 TYR 0.034 0.001 TYR w 129 ARG 0.006 0.000 ARG n 30 *********************** 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 1350 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1204 time to evaluate : 6.091 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8335 (t80) cc_final: 0.8112 (m-10) REVERT: A 165 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8540 (mp0) REVERT: B 76 TYR cc_start: 0.8555 (OUTLIER) cc_final: 0.6460 (t80) REVERT: B 200 GLU cc_start: 0.7813 (pt0) cc_final: 0.7461 (tt0) REVERT: C 51 ASP cc_start: 0.8276 (t0) cc_final: 0.8015 (t0) REVERT: E 91 GLU cc_start: 0.8437 (tp30) cc_final: 0.8038 (tp30) REVERT: H 58 MET cc_start: 0.8686 (mtm) cc_final: 0.8438 (ttm) REVERT: H 81 ILE cc_start: 0.8919 (OUTLIER) cc_final: 0.8668 (mp) REVERT: I 93 LYS cc_start: 0.8682 (tppt) cc_final: 0.8467 (tppt) REVERT: J 220 MET cc_start: 0.7303 (mmm) cc_final: 0.6967 (mtt) REVERT: M 139 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8838 (tp) REVERT: M 288 ASP cc_start: 0.8495 (OUTLIER) cc_final: 0.8128 (t0) REVERT: Q 185 MET cc_start: 0.8910 (tpp) cc_final: 0.8634 (tpt) REVERT: V 58 ARG cc_start: 0.8619 (ttp-110) cc_final: 0.8343 (ttp80) REVERT: V 118 MET cc_start: 0.8197 (mtp) cc_final: 0.7943 (mtm) REVERT: X 89 LEU cc_start: 0.9401 (mm) cc_final: 0.8867 (mm) REVERT: X 99 SER cc_start: 0.8476 (t) cc_final: 0.8109 (p) REVERT: X 125 GLU cc_start: 0.8449 (tm-30) cc_final: 0.7857 (tm-30) REVERT: Z 30 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6639 (mp0) REVERT: Z 35 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8694 (mppt) REVERT: a 52 LYS cc_start: 0.7739 (pttm) cc_final: 0.7432 (pttm) REVERT: b 25 ASP cc_start: 0.8719 (m-30) cc_final: 0.8426 (m-30) REVERT: c 63 GLU cc_start: 0.8375 (tp30) cc_final: 0.8102 (tp30) REVERT: g 43 SER cc_start: 0.9170 (m) cc_final: 0.8926 (m) REVERT: i 72 MET cc_start: 0.8545 (tpp) cc_final: 0.8208 (tpp) REVERT: l 69 MET cc_start: 0.9064 (ptt) cc_final: 0.8781 (ptt) REVERT: l 203 MET cc_start: 0.8629 (tpp) cc_final: 0.7998 (tpt) REVERT: l 525 MET cc_start: 0.8966 (mmm) cc_final: 0.8633 (mtt) REVERT: m 34 ILE cc_start: 0.9271 (OUTLIER) cc_final: 0.8968 (mp) REVERT: m 135 PHE cc_start: 0.9169 (OUTLIER) cc_final: 0.7497 (t80) REVERT: p 55 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8313 (mmtm) REVERT: r 256 TYR cc_start: 0.8781 (OUTLIER) cc_final: 0.8029 (p90) REVERT: s 108 MET cc_start: 0.8593 (mmp) cc_final: 0.8114 (mmp) REVERT: s 233 MET cc_start: 0.8669 (tmm) cc_final: 0.8261 (tmm) REVERT: s 296 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8910 (tt) REVERT: u 69 ASP cc_start: 0.7956 (m-30) cc_final: 0.7698 (m-30) REVERT: u 90 ASP cc_start: 0.8739 (t70) cc_final: 0.8485 (t70) REVERT: v 15 LYS cc_start: 0.8886 (tptp) cc_final: 0.8603 (tptp) REVERT: v 18 ASP cc_start: 0.8160 (t0) cc_final: 0.7834 (p0) REVERT: v 39 MET cc_start: 0.6502 (mmm) cc_final: 0.5760 (mmm) REVERT: v 48 ASP cc_start: 0.8279 (m-30) cc_final: 0.7898 (m-30) REVERT: v 62 TYR cc_start: 0.8399 (m-80) cc_final: 0.7742 (m-80) REVERT: v 76 ASN cc_start: 0.8889 (t0) cc_final: 0.8361 (t0) REVERT: v 91 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8681 (mm-30) REVERT: w 241 TYR cc_start: 0.8597 (OUTLIER) cc_final: 0.7829 (m-80) REVERT: w 246 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7664 (mm) outliers start: 146 outliers final: 101 residues processed: 1288 average time/residue: 0.6741 time to fit residues: 1475.9013 Evaluate side-chains 1287 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1173 time to evaluate : 5.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 76 MET Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 133 MET Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 81 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 139 LEU Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 53 LYS Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 203 GLU Chi-restraints excluded: chain O residue 223 PHE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 110 SER Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 12 MET Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 41 THR Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain Z residue 35 LYS Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain g residue 29 THR Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 300 SER Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 82 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 64 ASN Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 81 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP 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: 0.7980 chunk 151 optimal weight: 8.9990 chunk 450 optimal weight: 8.9990 chunk 189 optimal weight: 0.8980 chunk 767 optimal weight: 9.9990 chunk 636 optimal weight: 2.9990 chunk 355 optimal weight: 10.0000 chunk 63 optimal weight: 0.9980 chunk 253 optimal weight: 1.9990 chunk 402 optimal weight: 3.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- 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** F 31 GLN ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 459 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS Y 57 GLN i 322 GLN r 304 GLN v 47 ASN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8544 moved from start: 0.1518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 68541 Z= 0.213 Angle : 0.541 10.762 92663 Z= 0.267 Chirality : 0.041 0.178 10034 Planarity : 0.004 0.050 11566 Dihedral : 12.630 173.997 10404 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.09 % Favored : 95.90 % Rotamer: Outliers : 2.05 % Allowed : 13.59 % Favored : 84.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % 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: 1.75 (0.08), residues: 4290 sheet: 0.09 (0.25), residues: 422 loop : -0.51 (0.11), residues: 3315 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.004 0.001 HIS p 26 PHE 0.030 0.001 PHE J 213 TYR 0.040 0.001 TYR w 129 ARG 0.007 0.000 ARG m 173 *********************** 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 1379 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 1234 time to evaluate : 6.068 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8320 (t80) cc_final: 0.8066 (m-10) REVERT: A 134 ASP cc_start: 0.8501 (t0) cc_final: 0.8200 (t0) REVERT: A 165 GLU cc_start: 0.8748 (OUTLIER) cc_final: 0.8524 (mp0) REVERT: B 76 TYR cc_start: 0.8508 (OUTLIER) cc_final: 0.6393 (t80) REVERT: B 200 GLU cc_start: 0.7735 (pt0) cc_final: 0.7397 (tt0) REVERT: C 51 ASP cc_start: 0.8258 (t0) cc_final: 0.7990 (t0) REVERT: E 91 GLU cc_start: 0.8449 (tp30) cc_final: 0.8136 (tp30) REVERT: H 58 MET cc_start: 0.8670 (mtm) cc_final: 0.8454 (ttm) REVERT: H 81 ILE cc_start: 0.8867 (OUTLIER) cc_final: 0.8653 (mp) REVERT: I 93 LYS cc_start: 0.8665 (tppt) cc_final: 0.8461 (tppt) REVERT: J 220 MET cc_start: 0.7486 (mmm) cc_final: 0.7100 (mtt) REVERT: M 288 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8098 (t0) REVERT: Q 185 MET cc_start: 0.8891 (tpp) cc_final: 0.8388 (tpt) REVERT: V 58 ARG cc_start: 0.8615 (ttp-110) cc_final: 0.8347 (ttp80) REVERT: V 118 MET cc_start: 0.8172 (mtp) cc_final: 0.7920 (mtm) REVERT: X 89 LEU cc_start: 0.9385 (mm) cc_final: 0.8864 (mm) REVERT: X 99 SER cc_start: 0.8459 (t) cc_final: 0.8148 (p) REVERT: X 125 GLU cc_start: 0.8426 (tm-30) cc_final: 0.7867 (tm-30) REVERT: Z 30 GLU cc_start: 0.7036 (OUTLIER) cc_final: 0.6586 (mp0) REVERT: a 52 LYS cc_start: 0.7742 (pttm) cc_final: 0.7440 (pttm) REVERT: b 25 ASP cc_start: 0.8715 (m-30) cc_final: 0.8443 (m-30) REVERT: c 63 GLU cc_start: 0.8400 (tp30) cc_final: 0.8137 (tp30) REVERT: c 143 MET cc_start: 0.8606 (tpp) cc_final: 0.8380 (mmm) REVERT: g 43 SER cc_start: 0.9165 (m) cc_final: 0.8916 (m) REVERT: g 111 TYR cc_start: 0.8925 (m-80) cc_final: 0.8363 (m-80) REVERT: i 11 MET cc_start: 0.7692 (OUTLIER) cc_final: 0.7451 (mmm) REVERT: i 72 MET cc_start: 0.8548 (tpp) cc_final: 0.8217 (tpp) REVERT: i 304 MET cc_start: 0.8753 (mtm) cc_final: 0.8216 (mtm) REVERT: l 203 MET cc_start: 0.8631 (tpp) cc_final: 0.7934 (tpt) REVERT: l 504 LEU cc_start: 0.9135 (tt) cc_final: 0.8776 (tt) REVERT: l 525 MET cc_start: 0.8942 (mmm) cc_final: 0.8640 (mtt) REVERT: m 34 ILE cc_start: 0.9243 (OUTLIER) cc_final: 0.9001 (mp) REVERT: m 169 MET cc_start: 0.8465 (mmm) cc_final: 0.8247 (mmm) REVERT: p 55 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8480 (mmtm) REVERT: r 207 MET cc_start: 0.8982 (tpp) cc_final: 0.8523 (tpp) REVERT: r 256 TYR cc_start: 0.8781 (OUTLIER) cc_final: 0.7919 (p90) REVERT: s 184 MET cc_start: 0.8957 (OUTLIER) cc_final: 0.8614 (mtp) REVERT: u 69 ASP cc_start: 0.8010 (m-30) cc_final: 0.7756 (m-30) REVERT: u 90 ASP cc_start: 0.8701 (t70) cc_final: 0.8460 (t70) REVERT: v 15 LYS cc_start: 0.8849 (tptp) cc_final: 0.8572 (tptp) REVERT: v 18 ASP cc_start: 0.8200 (t0) cc_final: 0.7914 (p0) REVERT: v 39 MET cc_start: 0.6560 (mmm) cc_final: 0.6051 (mmm) REVERT: v 48 ASP cc_start: 0.8305 (m-30) cc_final: 0.7896 (m-30) REVERT: v 76 ASN cc_start: 0.8857 (t0) cc_final: 0.8337 (t0) REVERT: v 84 GLN cc_start: 0.8600 (tp40) cc_final: 0.8236 (tp40) REVERT: v 91 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8619 (mm-30) REVERT: v 101 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7819 (mm-30) REVERT: v 110 GLN cc_start: 0.8273 (mm110) cc_final: 0.7978 (mm110) REVERT: w 241 TYR cc_start: 0.8552 (OUTLIER) cc_final: 0.7881 (m-80) REVERT: w 246 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7732 (mm) outliers start: 145 outliers final: 101 residues processed: 1310 average time/residue: 0.6405 time to fit residues: 1421.4304 Evaluate side-chains 1303 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1191 time to evaluate : 5.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 76 MET Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 81 ILE Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 515 ILE Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 223 PHE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 110 SER Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 12 MET Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 28 ASN Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 82 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 117 GLN Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 184 MET Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 47 ASN Chi-restraints excluded: chain v residue 81 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 739 optimal weight: 2.9990 chunk 86 optimal weight: 9.9990 chunk 437 optimal weight: 6.9990 chunk 560 optimal weight: 3.9990 chunk 434 optimal weight: 7.9990 chunk 645 optimal weight: 9.9990 chunk 428 optimal weight: 1.9990 chunk 764 optimal weight: 9.9990 chunk 478 optimal weight: 6.9990 chunk 465 optimal weight: 0.7980 chunk 352 optimal weight: 5.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- 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** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 GLN V 129 GLN Y 39 HIS Y 57 GLN i 322 GLN ** k 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 304 GLN s 235 ASN u 64 ASN u 73 GLN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 176 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.1700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 68541 Z= 0.375 Angle : 0.598 10.979 92663 Z= 0.297 Chirality : 0.044 0.198 10034 Planarity : 0.004 0.051 11566 Dihedral : 12.475 175.806 10404 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.76 % Favored : 95.23 % Rotamer: Outliers : 2.31 % Allowed : 13.75 % Favored : 83.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.10), residues: 8027 helix: 1.62 (0.08), residues: 4297 sheet: -0.01 (0.25), residues: 422 loop : -0.58 (0.11), residues: 3308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.005 0.001 HIS r 319 PHE 0.033 0.002 PHE i 292 TYR 0.037 0.002 TYR w 129 ARG 0.007 0.000 ARG H 96 *********************** 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 1350 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1187 time to evaluate : 6.079 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8346 (t80) cc_final: 0.8112 (m-10) REVERT: A 165 GLU cc_start: 0.8790 (OUTLIER) cc_final: 0.8524 (mp0) REVERT: B 76 TYR cc_start: 0.8684 (OUTLIER) cc_final: 0.6625 (t80) REVERT: B 200 GLU cc_start: 0.7886 (pt0) cc_final: 0.7540 (tt0) REVERT: C 51 ASP cc_start: 0.8290 (t0) cc_final: 0.8025 (t0) REVERT: E 91 GLU cc_start: 0.8435 (tp30) cc_final: 0.8151 (tp30) REVERT: H 58 MET cc_start: 0.8696 (mtm) cc_final: 0.8437 (ttm) REVERT: H 81 ILE cc_start: 0.8915 (OUTLIER) cc_final: 0.8634 (mp) REVERT: I 93 LYS cc_start: 0.8654 (tppt) cc_final: 0.8450 (tppt) REVERT: J 220 MET cc_start: 0.7530 (mmm) cc_final: 0.7100 (mtt) REVERT: M 139 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8863 (tp) REVERT: M 288 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8161 (t0) REVERT: M 464 GLN cc_start: 0.8035 (tp40) cc_final: 0.7684 (tp-100) REVERT: Q 185 MET cc_start: 0.8895 (tpp) cc_final: 0.8602 (tpt) REVERT: V 58 ARG cc_start: 0.8628 (ttp-110) cc_final: 0.8358 (ttp80) REVERT: V 118 MET cc_start: 0.8246 (mtp) cc_final: 0.7974 (mtm) REVERT: X 89 LEU cc_start: 0.9349 (mm) cc_final: 0.8848 (mm) REVERT: X 99 SER cc_start: 0.8562 (t) cc_final: 0.8215 (p) REVERT: X 125 GLU cc_start: 0.8466 (tm-30) cc_final: 0.7867 (tm-30) REVERT: Z 30 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6682 (mp0) REVERT: a 52 LYS cc_start: 0.7760 (pttm) cc_final: 0.7420 (pttm) REVERT: b 25 ASP cc_start: 0.8759 (m-30) cc_final: 0.8476 (m-30) REVERT: c 63 GLU cc_start: 0.8495 (tp30) cc_final: 0.8223 (tp30) REVERT: g 43 SER cc_start: 0.9182 (m) cc_final: 0.8938 (m) REVERT: i 11 MET cc_start: 0.7695 (OUTLIER) cc_final: 0.7472 (mmm) REVERT: i 72 MET cc_start: 0.8541 (tpp) cc_final: 0.8201 (tpp) REVERT: l 203 MET cc_start: 0.8618 (tpp) cc_final: 0.7954 (tpt) REVERT: l 525 MET cc_start: 0.8949 (mmm) cc_final: 0.8637 (mtt) REVERT: m 34 ILE cc_start: 0.9279 (OUTLIER) cc_final: 0.8975 (mp) REVERT: m 135 PHE cc_start: 0.9207 (OUTLIER) cc_final: 0.7568 (t80) REVERT: r 207 MET cc_start: 0.9069 (tpp) cc_final: 0.8599 (tpp) REVERT: r 256 TYR cc_start: 0.8819 (OUTLIER) cc_final: 0.7814 (p90) REVERT: s 296 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8921 (tt) REVERT: u 44 MET cc_start: 0.8917 (mmp) cc_final: 0.8708 (mmm) REVERT: u 69 ASP cc_start: 0.8016 (m-30) cc_final: 0.7745 (m-30) REVERT: u 90 ASP cc_start: 0.8772 (t70) cc_final: 0.8511 (t70) REVERT: v 15 LYS cc_start: 0.8872 (tptp) cc_final: 0.8612 (tptp) REVERT: v 18 ASP cc_start: 0.8205 (t0) cc_final: 0.7884 (p0) REVERT: v 55 GLN cc_start: 0.8598 (mt0) cc_final: 0.8393 (mt0) REVERT: v 62 TYR cc_start: 0.8338 (m-80) cc_final: 0.7663 (m-80) REVERT: v 76 ASN cc_start: 0.8889 (t0) cc_final: 0.8346 (t0) REVERT: v 91 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8619 (mm-30) REVERT: v 110 GLN cc_start: 0.8342 (mm110) cc_final: 0.8137 (mm110) REVERT: w 241 TYR cc_start: 0.8610 (OUTLIER) cc_final: 0.7841 (m-80) REVERT: w 246 LEU cc_start: 0.8094 (OUTLIER) cc_final: 0.7757 (mm) outliers start: 163 outliers final: 126 residues processed: 1283 average time/residue: 0.6496 time to fit residues: 1411.6462 Evaluate side-chains 1311 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 1172 time to evaluate : 5.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 185 ASN Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain B residue 75 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 81 ILE Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 139 LEU Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 447 ASP Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 515 ILE Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 203 GLU Chi-restraints excluded: chain O residue 223 PHE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 110 SER Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain P residue 134 SER Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 12 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 U residue 5 ILE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain W residue 103 ASP Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 128 THR Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL 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 g residue 29 THR Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 157 MET Chi-restraints excluded: chain i residue 300 SER Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 28 ASN Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 82 SER Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 486 MET Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 19 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain o residue 117 GLN Chi-restraints excluded: chain p residue 61 THR 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 p residue 151 THR Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 174 MET Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 64 ASN Chi-restraints excluded: chain u residue 74 ILE Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 81 LYS Chi-restraints excluded: chain v residue 83 GLU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 472 optimal weight: 0.5980 chunk 305 optimal weight: 0.8980 chunk 456 optimal weight: 1.9990 chunk 230 optimal weight: 9.9990 chunk 150 optimal weight: 10.0000 chunk 148 optimal weight: 5.9990 chunk 485 optimal weight: 0.9980 chunk 520 optimal weight: 1.9990 chunk 377 optimal weight: 0.9980 chunk 71 optimal weight: 0.8980 chunk 600 optimal weight: 6.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- 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 284 HIS ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 142 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 69 ASN N 135 GLN O 87 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS i 322 GLN o 50 GLN r 304 GLN s 235 ASN u 64 ASN u 73 GLN v 47 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8524 moved from start: 0.1610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 68541 Z= 0.163 Angle : 0.536 11.563 92663 Z= 0.265 Chirality : 0.040 0.175 10034 Planarity : 0.004 0.051 11566 Dihedral : 11.932 173.132 10402 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 7.98 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.82 % Favored : 96.16 % Rotamer: Outliers : 1.61 % Allowed : 14.72 % Favored : 83.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % 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: 1.78 (0.08), residues: 4287 sheet: 0.08 (0.25), residues: 423 loop : -0.49 (0.11), residues: 3317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.004 0.001 HIS p 26 PHE 0.032 0.001 PHE J 213 TYR 0.030 0.001 TYR w 129 ARG 0.007 0.000 ARG m 173 *********************** 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 1375 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1261 time to evaluate : 5.920 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8314 (t80) cc_final: 0.8084 (m-10) REVERT: A 165 GLU cc_start: 0.8711 (OUTLIER) cc_final: 0.8479 (mp0) REVERT: B 43 MET cc_start: 0.8437 (tpt) cc_final: 0.8111 (tpt) REVERT: B 76 TYR cc_start: 0.8519 (OUTLIER) cc_final: 0.6446 (t80) REVERT: C 51 ASP cc_start: 0.8168 (t0) cc_final: 0.7934 (t0) REVERT: C 185 LYS cc_start: 0.9114 (tttt) cc_final: 0.8708 (ttpt) REVERT: E 91 GLU cc_start: 0.8445 (tp30) cc_final: 0.8174 (tp30) REVERT: G 98 LEU cc_start: 0.8161 (OUTLIER) cc_final: 0.7953 (pt) REVERT: J 220 MET cc_start: 0.7517 (mmm) cc_final: 0.7099 (mtt) REVERT: M 288 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8081 (t0) REVERT: M 464 GLN cc_start: 0.7998 (tp40) cc_final: 0.7630 (tp-100) REVERT: Q 185 MET cc_start: 0.8990 (tpp) cc_final: 0.8527 (tpt) REVERT: V 58 ARG cc_start: 0.8597 (ttp-110) cc_final: 0.8339 (ttp80) REVERT: V 118 MET cc_start: 0.8095 (mtp) cc_final: 0.7857 (mtm) REVERT: X 89 LEU cc_start: 0.9364 (mm) cc_final: 0.8844 (mm) REVERT: X 99 SER cc_start: 0.8479 (t) cc_final: 0.8155 (p) REVERT: X 125 GLU cc_start: 0.8387 (tm-30) cc_final: 0.7817 (tm-30) REVERT: Z 30 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6634 (mp0) REVERT: Z 72 LYS cc_start: 0.8900 (mptt) cc_final: 0.8695 (mppt) REVERT: a 52 LYS cc_start: 0.7743 (pttm) cc_final: 0.7442 (pttm) REVERT: b 25 ASP cc_start: 0.8779 (m-30) cc_final: 0.8521 (m-30) REVERT: c 63 GLU cc_start: 0.8476 (tp30) cc_final: 0.8214 (tp30) REVERT: e 111 ASP cc_start: 0.8384 (t0) cc_final: 0.8092 (t70) REVERT: g 43 SER cc_start: 0.9157 (m) cc_final: 0.8915 (m) REVERT: i 72 MET cc_start: 0.8575 (tpp) cc_final: 0.8252 (tpp) REVERT: i 304 MET cc_start: 0.8726 (mtm) cc_final: 0.8186 (mtm) REVERT: l 203 MET cc_start: 0.8560 (tpp) cc_final: 0.7854 (tpt) REVERT: l 504 LEU cc_start: 0.9128 (tt) cc_final: 0.8713 (tt) REVERT: l 525 MET cc_start: 0.8918 (mmm) cc_final: 0.8631 (mtt) REVERT: m 1 MET cc_start: 0.4034 (tmm) cc_final: 0.3751 (tmm) REVERT: m 34 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8985 (mp) REVERT: o 6 TYR cc_start: 0.8941 (t80) cc_final: 0.8690 (t80) REVERT: r 207 MET cc_start: 0.8933 (tpp) cc_final: 0.8562 (tpp) REVERT: r 256 TYR cc_start: 0.8786 (OUTLIER) cc_final: 0.7762 (p90) REVERT: u 44 MET cc_start: 0.8973 (mmp) cc_final: 0.8768 (mmm) REVERT: u 69 ASP cc_start: 0.8044 (m-30) cc_final: 0.7774 (m-30) REVERT: u 90 ASP cc_start: 0.8693 (t70) cc_final: 0.8428 (t70) REVERT: v 15 LYS cc_start: 0.8820 (tptp) cc_final: 0.8554 (tptp) REVERT: v 18 ASP cc_start: 0.8155 (t0) cc_final: 0.7922 (p0) REVERT: v 39 MET cc_start: 0.6418 (mmm) cc_final: 0.5784 (mmm) REVERT: v 52 MET cc_start: 0.7928 (mtp) cc_final: 0.7460 (ttm) REVERT: v 62 TYR cc_start: 0.8340 (m-80) cc_final: 0.7647 (m-80) REVERT: v 84 GLN cc_start: 0.8577 (tp40) cc_final: 0.8159 (tp40) REVERT: v 91 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8646 (mm-30) REVERT: v 101 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7821 (mm-30) REVERT: v 110 GLN cc_start: 0.8302 (mm110) cc_final: 0.8013 (mm110) REVERT: w 241 TYR cc_start: 0.8515 (OUTLIER) cc_final: 0.7849 (m-80) REVERT: w 246 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7817 (mm) outliers start: 114 outliers final: 82 residues processed: 1322 average time/residue: 0.6495 time to fit residues: 1453.6539 Evaluate side-chains 1301 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 1210 time to evaluate : 5.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 139 LEU Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain i residue 254 LEU Chi-restraints excluded: chain j residue 28 ASN Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 598 SER Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain o residue 117 GLN Chi-restraints excluded: chain p residue 81 ILE Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 64 ASN Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 83 GLU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 695 optimal weight: 4.9990 chunk 732 optimal weight: 4.9990 chunk 668 optimal weight: 3.9990 chunk 712 optimal weight: 2.9990 chunk 428 optimal weight: 0.9990 chunk 310 optimal weight: 0.7980 chunk 559 optimal weight: 5.9990 chunk 218 optimal weight: 6.9990 chunk 643 optimal weight: 6.9990 chunk 673 optimal weight: 0.9990 chunk 709 optimal weight: 0.9980 overall best weight: 1.3586 ------------------------------------------------------------------------------- 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** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 135 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS i 322 GLN r 304 GLN r 399 ASN s 235 ASN u 64 ASN v 65 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8534 moved from start: 0.1631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 68541 Z= 0.206 Angle : 0.548 12.936 92663 Z= 0.270 Chirality : 0.041 0.189 10034 Planarity : 0.004 0.050 11566 Dihedral : 11.707 173.644 10402 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.07 % Favored : 95.91 % Rotamer: Outliers : 1.63 % Allowed : 14.99 % Favored : 83.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.18 (0.10), residues: 8027 helix: 1.80 (0.08), residues: 4288 sheet: 0.10 (0.25), residues: 423 loop : -0.46 (0.11), residues: 3316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.004 0.001 HIS p 26 PHE 0.029 0.001 PHE i 292 TYR 0.028 0.001 TYR w 129 ARG 0.007 0.000 ARG m 173 *********************** 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 1327 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1212 time to evaluate : 6.058 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8318 (t80) cc_final: 0.8082 (m-10) REVERT: B 43 MET cc_start: 0.8458 (tpt) cc_final: 0.8123 (tpt) REVERT: B 76 TYR cc_start: 0.8556 (OUTLIER) cc_final: 0.6518 (t80) REVERT: B 200 GLU cc_start: 0.7650 (pt0) cc_final: 0.7378 (tt0) REVERT: C 51 ASP cc_start: 0.8159 (t0) cc_final: 0.7948 (t0) REVERT: C 185 LYS cc_start: 0.9117 (tttt) cc_final: 0.8716 (ttpt) REVERT: J 220 MET cc_start: 0.7530 (mmm) cc_final: 0.7110 (mtt) REVERT: M 288 ASP cc_start: 0.8490 (OUTLIER) cc_final: 0.8051 (t0) REVERT: M 464 GLN cc_start: 0.8043 (tp40) cc_final: 0.7684 (tp-100) REVERT: Q 185 MET cc_start: 0.8878 (tpp) cc_final: 0.8377 (tpt) REVERT: V 58 ARG cc_start: 0.8610 (ttp-110) cc_final: 0.8387 (ttp80) REVERT: V 118 MET cc_start: 0.8120 (mtp) cc_final: 0.7888 (mtm) REVERT: X 89 LEU cc_start: 0.9365 (mm) cc_final: 0.8843 (mm) REVERT: X 99 SER cc_start: 0.8485 (t) cc_final: 0.8160 (p) REVERT: X 125 GLU cc_start: 0.8408 (tm-30) cc_final: 0.7851 (tm-30) REVERT: Z 30 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6595 (mp0) REVERT: a 52 LYS cc_start: 0.7742 (pttm) cc_final: 0.7432 (pttm) REVERT: b 25 ASP cc_start: 0.8783 (m-30) cc_final: 0.8537 (m-30) REVERT: c 63 GLU cc_start: 0.8487 (tp30) cc_final: 0.8225 (tp30) REVERT: c 143 MET cc_start: 0.8556 (mmm) cc_final: 0.8349 (mmm) REVERT: e 111 ASP cc_start: 0.8354 (t0) cc_final: 0.7910 (t0) REVERT: g 43 SER cc_start: 0.9166 (m) cc_final: 0.8936 (m) REVERT: i 72 MET cc_start: 0.8576 (tpp) cc_final: 0.8242 (tpp) REVERT: i 179 MET cc_start: 0.8833 (mmp) cc_final: 0.8526 (mmt) REVERT: i 304 MET cc_start: 0.8734 (mtm) cc_final: 0.8200 (mtm) REVERT: l 203 MET cc_start: 0.8566 (tpp) cc_final: 0.7871 (tpt) REVERT: l 504 LEU cc_start: 0.9163 (tt) cc_final: 0.8745 (tt) REVERT: l 525 MET cc_start: 0.8917 (mmm) cc_final: 0.8639 (mtt) REVERT: m 34 ILE cc_start: 0.9181 (OUTLIER) cc_final: 0.8951 (mp) REVERT: o 6 TYR cc_start: 0.8946 (t80) cc_final: 0.8726 (t80) REVERT: r 207 MET cc_start: 0.8960 (tpp) cc_final: 0.8554 (tpp) REVERT: r 256 TYR cc_start: 0.8791 (OUTLIER) cc_final: 0.7777 (p90) REVERT: u 69 ASP cc_start: 0.7954 (m-30) cc_final: 0.7677 (m-30) REVERT: u 90 ASP cc_start: 0.8689 (t70) cc_final: 0.8426 (t70) REVERT: v 15 LYS cc_start: 0.8839 (tptp) cc_final: 0.8527 (tptp) REVERT: v 39 MET cc_start: 0.6378 (mmm) cc_final: 0.5712 (mmm) REVERT: v 62 TYR cc_start: 0.8493 (m-80) cc_final: 0.7895 (m-80) REVERT: v 84 GLN cc_start: 0.8564 (tp40) cc_final: 0.8143 (tp40) REVERT: v 91 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8645 (mm-30) REVERT: v 110 GLN cc_start: 0.8316 (mm110) cc_final: 0.8035 (mm110) REVERT: w 241 TYR cc_start: 0.8476 (OUTLIER) cc_final: 0.7800 (m-80) REVERT: w 246 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7811 (mm) outliers start: 115 outliers final: 93 residues processed: 1279 average time/residue: 0.6509 time to fit residues: 1408.5498 Evaluate side-chains 1296 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1196 time to evaluate : 5.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 139 LEU Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain i residue 254 LEU Chi-restraints excluded: chain j residue 28 ASN Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain o residue 117 GLN 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 p residue 151 THR Chi-restraints excluded: chain r residue 23 ILE Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 150 LEU Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 64 ASN Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 467 optimal weight: 2.9990 chunk 753 optimal weight: 2.9990 chunk 459 optimal weight: 8.9990 chunk 357 optimal weight: 0.0000 chunk 523 optimal weight: 4.9990 chunk 790 optimal weight: 2.9990 chunk 727 optimal weight: 4.9990 chunk 629 optimal weight: 0.0270 chunk 65 optimal weight: 1.9990 chunk 485 optimal weight: 2.9990 chunk 385 optimal weight: 2.9990 overall best weight: 1.6048 ------------------------------------------------------------------------------- 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** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 135 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS i 322 GLN r 304 GLN r 399 ASN s 235 ASN u 64 ASN v 65 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8534 moved from start: 0.1649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.197 68541 Z= 0.252 Angle : 0.618 59.193 92663 Z= 0.325 Chirality : 0.042 0.652 10034 Planarity : 0.004 0.126 11566 Dihedral : 11.704 173.657 10402 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.09 % Favored : 95.90 % Rotamer: Outliers : 1.47 % Allowed : 15.10 % Favored : 83.42 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.85 % 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: 1.16 (0.10), residues: 8027 helix: 1.79 (0.08), residues: 4287 sheet: 0.10 (0.25), residues: 423 loop : -0.47 (0.11), residues: 3317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.004 0.001 HIS p 26 PHE 0.029 0.001 PHE i 292 TYR 0.032 0.001 TYR b 88 ARG 0.006 0.000 ARG n 30 ********************** 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 1300 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1196 time to evaluate : 6.002 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 93 PHE cc_start: 0.8318 (t80) cc_final: 0.8082 (m-10) REVERT: B 43 MET cc_start: 0.8467 (tpt) cc_final: 0.8132 (tpt) REVERT: B 76 TYR cc_start: 0.8556 (OUTLIER) cc_final: 0.6517 (t80) REVERT: B 200 GLU cc_start: 0.7652 (pt0) cc_final: 0.7379 (tt0) REVERT: C 51 ASP cc_start: 0.8163 (t0) cc_final: 0.7947 (t0) REVERT: C 185 LYS cc_start: 0.9121 (tttt) cc_final: 0.8717 (ttpt) REVERT: E 91 GLU cc_start: 0.8386 (tp30) cc_final: 0.8174 (tp30) REVERT: J 220 MET cc_start: 0.7530 (mmm) cc_final: 0.7111 (mtt) REVERT: L 86 ASN cc_start: 0.8557 (t0) cc_final: 0.8304 (t0) REVERT: M 139 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8777 (tp) REVERT: M 288 ASP cc_start: 0.8489 (OUTLIER) cc_final: 0.8054 (t0) REVERT: M 464 GLN cc_start: 0.8041 (tp40) cc_final: 0.7682 (tp-100) REVERT: Q 185 MET cc_start: 0.8878 (tpp) cc_final: 0.8379 (tpt) REVERT: V 58 ARG cc_start: 0.8611 (ttp-110) cc_final: 0.8387 (ttp80) REVERT: V 118 MET cc_start: 0.8120 (mtp) cc_final: 0.7889 (mtm) REVERT: X 89 LEU cc_start: 0.9367 (mm) cc_final: 0.8843 (mm) REVERT: X 99 SER cc_start: 0.8485 (t) cc_final: 0.8162 (p) REVERT: X 125 GLU cc_start: 0.8409 (tm-30) cc_final: 0.7851 (tm-30) REVERT: Z 30 GLU cc_start: 0.7107 (OUTLIER) cc_final: 0.6597 (mp0) REVERT: a 52 LYS cc_start: 0.7743 (pttm) cc_final: 0.7427 (pttm) REVERT: b 25 ASP cc_start: 0.8782 (m-30) cc_final: 0.8538 (m-30) REVERT: b 88 TYR cc_start: 0.8998 (m-10) cc_final: 0.8162 (m-10) REVERT: c 63 GLU cc_start: 0.8488 (tp30) cc_final: 0.8224 (tp30) REVERT: c 143 MET cc_start: 0.8558 (mmm) cc_final: 0.8353 (mmm) REVERT: e 111 ASP cc_start: 0.8356 (t0) cc_final: 0.7912 (t0) REVERT: g 43 SER cc_start: 0.9169 (m) cc_final: 0.8936 (m) REVERT: i 72 MET cc_start: 0.8567 (tpp) cc_final: 0.8248 (tpp) REVERT: i 179 MET cc_start: 0.8834 (mmp) cc_final: 0.8526 (mmt) REVERT: i 304 MET cc_start: 0.8735 (mtm) cc_final: 0.8197 (mtm) REVERT: l 203 MET cc_start: 0.8566 (tpp) cc_final: 0.7872 (tpt) REVERT: l 504 LEU cc_start: 0.9159 (tt) cc_final: 0.8743 (tt) REVERT: l 525 MET cc_start: 0.8916 (mmm) cc_final: 0.8640 (mtt) REVERT: m 34 ILE cc_start: 0.9183 (OUTLIER) cc_final: 0.8951 (mp) REVERT: o 6 TYR cc_start: 0.8947 (t80) cc_final: 0.8727 (t80) REVERT: r 207 MET cc_start: 0.8944 (tpp) cc_final: 0.8561 (tpp) REVERT: r 256 TYR cc_start: 0.8797 (OUTLIER) cc_final: 0.7778 (p90) REVERT: u 69 ASP cc_start: 0.7947 (m-30) cc_final: 0.7675 (m-30) REVERT: u 90 ASP cc_start: 0.8691 (t70) cc_final: 0.8426 (t70) REVERT: v 15 LYS cc_start: 0.8838 (tptp) cc_final: 0.8525 (tptp) REVERT: v 39 MET cc_start: 0.6381 (mmm) cc_final: 0.5709 (mmm) REVERT: v 62 TYR cc_start: 0.8496 (m-80) cc_final: 0.7878 (m-80) REVERT: v 84 GLN cc_start: 0.8567 (tp40) cc_final: 0.8140 (tp40) REVERT: v 91 GLU cc_start: 0.8981 (mm-30) cc_final: 0.8643 (mm-30) REVERT: v 110 GLN cc_start: 0.8319 (mm110) cc_final: 0.8027 (mm110) REVERT: w 241 TYR cc_start: 0.8475 (OUTLIER) cc_final: 0.7800 (m-80) REVERT: w 246 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7811 (mm) outliers start: 104 outliers final: 92 residues processed: 1255 average time/residue: 0.6627 time to fit residues: 1412.0238 Evaluate side-chains 1295 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1195 time to evaluate : 5.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 99 SER Chi-restraints excluded: chain G residue 137 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 85 ARG Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 139 LEU Chi-restraints excluded: chain M residue 288 ASP Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 128 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 115 THR Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 139 LEU Chi-restraints excluded: chain Q residue 144 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 356 ILE Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain X residue 116 VAL Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 93 THR Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 32 VAL Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 168 LEU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain i residue 254 LEU Chi-restraints excluded: chain j residue 28 ASN Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain k residue 97 GLN Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 315 VAL Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 419 THR Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 34 ILE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain o residue 117 GLN 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 p residue 151 THR Chi-restraints excluded: chain r residue 23 ILE Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain s residue 119 SER Chi-restraints excluded: chain s residue 150 LEU Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 111 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 83 GLU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 277 LYS Chi-restraints excluded: chain w residue 285 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 499 optimal weight: 0.5980 chunk 670 optimal weight: 5.9990 chunk 192 optimal weight: 1.9990 chunk 580 optimal weight: 0.9980 chunk 92 optimal weight: 6.9990 chunk 174 optimal weight: 3.9990 chunk 630 optimal weight: 6.9990 chunk 263 optimal weight: 7.9990 chunk 647 optimal weight: 1.9990 chunk 79 optimal weight: 6.9990 chunk 116 optimal weight: 0.8980 overall best weight: 1.2984 ------------------------------------------------------------------------------- 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** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 ASN ** J 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 135 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 129 GLN Y 39 HIS i 322 GLN o 50 GLN r 304 GLN r 399 ASN s 235 ASN v 65 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.099942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2847 r_free = 0.2847 target = 0.075480 restraints weight = 112697.564| |-----------------------------------------------------------------------------| r_work (start): 0.2836 rms_B_bonded: 1.92 r_work: 0.2717 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2592 rms_B_bonded: 3.98 restraints_weight: 0.2500 r_work (final): 0.2592 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2586 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2586 r_free = 0.2586 target_work(ls_wunit_k1) = 0.061 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2586 r_free = 0.2586 target_work(ls_wunit_k1) = 0.061 | | occupancies: max = 1.00 min = 0.66 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2586 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8764 moved from start: 0.1644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.197 68541 Z= 0.252 Angle : 0.618 59.193 92663 Z= 0.325 Chirality : 0.042 0.652 10034 Planarity : 0.004 0.126 11566 Dihedral : 11.704 173.657 10402 Min Nonbonded Distance : 1.828 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.09 % Favored : 95.90 % Rotamer: Outliers : 1.44 % Allowed : 15.08 % Favored : 83.48 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.85 % 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: 1.16 (0.10), residues: 8027 helix: 1.79 (0.08), residues: 4287 sheet: 0.10 (0.25), residues: 423 loop : -0.47 (0.11), residues: 3317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.004 0.001 HIS p 26 PHE 0.029 0.001 PHE i 292 TYR 0.032 0.001 TYR b 88 ARG 0.006 0.000 ARG n 30 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 21024.49 seconds wall clock time: 366 minutes 52.72 seconds (22012.72 seconds total)