Starting phenix.real_space_refine on Fri Feb 16 04:07:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1p_32254/02_2024/7w1p_32254_updated.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 8 Type Number sf(0) Gaussians Fe 28 7.16 5 Zn 1 6.06 5 P 42 5.49 5 Mg 1 5.21 5 S 473 5.16 5 C 43220 2.51 5 N 11091 2.21 5 O 12012 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 79": "OE1" <-> "OE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A GLU 290": "OE1" <-> "OE2" Residue "C GLU 126": "OE1" <-> "OE2" Residue "C GLU 171": "OE1" <-> "OE2" Residue "E GLU 27": "OE1" <-> "OE2" Residue "F GLU 43": "OE1" <-> "OE2" Residue "G GLU 125": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H GLU 70": "OE1" <-> "OE2" Residue "H GLU 85": "OE1" <-> "OE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "J GLU 190": "OE1" <-> "OE2" Residue "J GLU 320": "OE1" <-> "OE2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "L GLU 69": "OE1" <-> "OE2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 108": "OE1" <-> "OE2" Residue "L GLU 149": "OE1" <-> "OE2" Residue "M GLU 44": "OE1" <-> "OE2" Residue "M GLU 370": "OE1" <-> "OE2" Residue "M GLU 395": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "O GLU 46": "OE1" <-> "OE2" Residue "O GLU 162": "OE1" <-> "OE2" Residue "P GLU 85": "OE1" <-> "OE2" Residue "P GLU 222": "OE1" <-> "OE2" Residue "Q GLU 42": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "Q GLU 246": "OE1" <-> "OE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "Q GLU 281": "OE1" <-> "OE2" Residue "Q TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "T GLU 64": "OE1" <-> "OE2" Residue "T GLU 73": "OE1" <-> "OE2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "X GLU 117": "OE1" <-> "OE2" Residue "X GLU 136": "OE1" <-> "OE2" Residue "a GLU 103": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "b GLU 8": "OE1" <-> "OE2" Residue "b GLU 99": "OE1" <-> "OE2" Residue "b GLU 112": "OE1" <-> "OE2" Residue "c GLU 60": "OE1" <-> "OE2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 103": "OE1" <-> "OE2" Residue "c PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 177": "OE1" <-> "OE2" Residue "d GLU 78": "OE1" <-> "OE2" Residue "d GLU 108": "OE1" <-> "OE2" Residue "e GLU 57": "OE1" <-> "OE2" Residue "e GLU 64": "OE1" <-> "OE2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "e GLU 138": "OE1" <-> "OE2" Residue "e GLU 151": "OE1" <-> "OE2" Residue "f GLU 64": "OE1" <-> "OE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "g GLU 19": "OE1" <-> "OE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "h GLU 24": "OE1" <-> "OE2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "h GLU 55": "OE1" <-> "OE2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "i GLU 34": "OE1" <-> "OE2" Residue "i GLU 274": "OE1" <-> "OE2" Residue "j GLU 112": "OE1" <-> "OE2" Residue "k GLU 34": "OE1" <-> "OE2" Residue "k GLU 70": "OE1" <-> "OE2" Residue "l PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 207": "OE1" <-> "OE2" Residue "l GLU 353": "OE1" <-> "OE2" Residue "l GLU 397": "OE1" <-> "OE2" Residue "l PHE 522": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 33": "OE1" <-> "OE2" Residue "n GLU 48": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p GLU 160": "OE1" <-> "OE2" Residue "p GLU 176": "OE1" <-> "OE2" Residue "r GLU 123": "OE1" <-> "OE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s GLU 227": "OE1" <-> "OE2" Residue "u TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 91": "OE1" <-> "OE2" Residue "v GLU 103": "OE1" <-> "OE2" Residue "w GLU 55": "OE1" <-> "OE2" Residue "w GLU 76": "OE1" <-> "OE2" Residue "w GLU 238": "OE1" <-> "OE2" Residue "w GLU 254": "OE1" <-> "OE2" Residue "w GLU 267": "OE1" <-> "OE2" Residue "w GLU 271": "OE1" <-> "OE2" Residue "w GLU 345": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 66868 Number of models: 1 Model: "" Number of chains: 67 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': 2, 'PTRANS': 8, '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: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 693 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 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: 2359 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2359 Classifications: {'peptide': 297} Link IDs: {'PTRANS': 16, 'TRANS': 280} Chain breaks: 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: 5292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5292 Classifications: {'peptide': 690} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 32, 'TRANS': 657} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 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': 4} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Chain: "Y" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 600 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 6, 'TRANS': 63} 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: 342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 342 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 40} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 10 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: 1530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1530 Classifications: {'peptide': 178} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 160} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "r" Number of atoms: 3631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3631 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Chain: "s" Number of atoms: 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: 1012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1012 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "w" Number of atoms: 2583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2583 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "A" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 83 Unusual residues: {'FMN': 1, 'NAI': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 96 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 96 Unusual residues: {'PEE': 1, 'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 15 Chain: "G" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "N" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 202 Unusual residues: {'CDL': 2, 'PEE': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 143 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 9 Chain: "g" Number of atoms: 149 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 149 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 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: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 103 Unusual residues: {'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "l" Number of atoms: 343 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 343 Unusual residues: {'CDL': 2, 'PEE': 2, 'PLX': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 11 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: "r" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} 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 48.731 48.776 178.332 1.00 26.36 S ATOM 3048 SG CYS A 425 48.316 45.184 183.866 1.00 33.09 S ATOM 2726 SG CYS A 385 45.690 44.309 178.325 1.00 20.27 S ATOM 2687 SG CYS A 379 43.600 49.380 182.358 1.00 20.17 S ATOM 3949 SG CYS B 113 37.393 65.582 144.064 1.00 26.09 S ATOM 3968 SG CYS B 116 42.421 62.786 147.633 1.00 15.51 S ATOM 3991 SG CYS B 119 43.500 65.528 142.131 1.00 10.35 S ATOM 4320 SG CYS B 162 40.586 59.881 142.869 1.00 0.00 S ATOM 4018 SG CYS B 123 49.495 68.162 137.498 1.00 9.54 S ATOM 4244 SG CYS B 152 47.483 66.575 131.550 1.00 22.66 S ATOM 4291 SG CYS B 158 45.514 62.957 136.433 1.00 9.41 S ATOM 4270 SG CYS B 155 51.586 62.870 134.712 1.00 16.44 S ATOM 5712 SG CYS C 166 53.613 66.346 127.313 1.00 0.00 S ATOM 4978 SG CYS C 71 58.372 65.776 123.058 1.00 18.28 S ATOM 4984 SG CYS C 72 54.758 67.858 121.139 1.00 1.71 S ATOM 4978 SG CYS C 71 58.372 65.776 123.058 1.00 18.28 S ATOM 5482 SG CYS C 136 56.561 70.920 125.683 1.00 17.28 S ATOM 14538 SG CYS M 131 41.932 62.726 159.740 1.00 16.16 S ATOM 14517 SG CYS M 128 45.325 58.084 156.436 1.00 20.54 S ATOM 14578 SG CYS M 137 47.614 61.334 161.689 1.00 3.96 S ATOM 14910 SG CYS M 179 46.443 61.451 172.828 1.00 22.11 S ATOM 15264 SG CYS M 226 43.330 64.294 168.641 1.00 9.26 S ATOM 14934 SG CYS M 182 41.126 64.313 174.729 1.00 9.85 S ATOM 14887 SG CYS M 176 40.584 58.879 171.253 1.00 12.41 S ATOM 14135 SG CYS M 78 57.841 56.071 176.056 1.00 24.91 S ATOM 14236 SG CYS M 92 56.157 58.018 178.502 1.00 16.47 S ATOM 14024 SG CYS M 64 51.814 58.329 176.234 1.00 14.95 S ATOM 14110 SG CYS M 75 52.551 56.554 173.129 1.00 0.00 S ATOM 21069 SG CYS O 135 32.187 32.007 186.343 1.00 57.85 S ATOM 21103 SG CYS O 140 31.938 28.596 187.298 1.00 62.64 S ATOM 21383 SG CYS O 176 36.723 33.447 189.084 1.00 60.94 S ATOM 21406 SG CYS O 180 36.637 29.709 189.126 1.00 67.21 S ATOM 28064 SG CYS T 86 29.754 52.403 151.945 1.00 16.50 S ATOM 28242 SG CYS T 111 31.038 55.858 152.757 1.00 19.39 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.63 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.63 Time building chain proxies: 26.40, per 1000 atoms: 0.39 Number of scatterers: 66868 At special positions: 0 Unit cell: (216.988, 216.988, 233.101, 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 473 16.00 P 42 15.00 Mg 1 11.99 O 12012 8.00 N 11091 7.00 C 43220 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.04 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.02 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 78 " - pdb=" SG CYS u 110 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=1.53 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=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 21.03 Conformation dependent library (CDL) restraints added in 8.7 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb=" FES O 301 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb=" SF4 A 501 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb=" SF4 C 301 " pdb="FE3 SF4 C 301 " - pdb=" NE2 HIS Q 223 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb=" SF4 M 802 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 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: 334 helices and 29 sheets defined 52.6% alpha, 4.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 14.35 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 82 Processing helix chain 'A' and resid 95 through 103 removed outlier: 3.553A pdb=" N ASN A 103 " --> pdb=" O TRP A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 132 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 179 Processing helix chain 'A' and resid 205 through 207 No H-bonds generated for 'chain 'A' and resid 205 through 207' Processing helix chain 'A' and resid 209 through 216 Processing helix chain 'A' and resid 235 through 237 No H-bonds generated for 'chain 'A' and resid 235 through 237' Processing helix chain 'A' and resid 245 through 257 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 332 No H-bonds generated for 'chain 'A' and resid 329 through 332' Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 377 Processing helix chain 'A' and resid 383 through 400 Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.064A 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 78 removed outlier: 3.535A pdb=" N PHE B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) 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: 5.862A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LEU B 210 " --> pdb=" O GLN B 206 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N TYR B 211 " --> pdb=" O ALA B 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'C' and resid 111 through 122 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 134 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 189 through 195 Processing helix chain 'E' and resid 25 through 49 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 4.142A 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: 4.410A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 28 through 47 removed outlier: 4.986A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N TYR F 41 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.921A 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 88 Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 132 through 137 removed outlier: 5.101A pdb=" N LYS G 137 " --> pdb=" O ILE G 133 " (cutoff:3.500A) Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 4.001A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 61 Processing helix chain 'H' and resid 65 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: 4.094A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 4.697A pdb=" N HIS J 93 " --> pdb=" O TYR J 89 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N LEU J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ARG J 95 " --> pdb=" O THR J 91 " (cutoff:3.500A) 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 214 through 218 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 335 through 338 No H-bonds generated for 'chain 'J' and resid 335 through 338' Processing helix chain 'J' and resid 345 through 356 removed outlier: 4.513A pdb=" N ILE J 350 " --> pdb=" O GLU J 346 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLU J 351 " --> pdb=" O LEU J 347 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 80 removed outlier: 4.018A pdb=" N GLU K 80 " --> pdb=" O GLN K 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 77 through 80' Processing helix chain 'K' and resid 85 through 96 removed outlier: 4.391A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N PHE K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 65 No H-bonds generated for 'chain 'L' and resid 62 through 65' Processing helix chain 'L' and resid 69 through 71 No H-bonds generated for 'chain 'L' and resid 69 through 71' Processing helix chain 'L' and resid 120 through 123 removed outlier: 4.540A pdb=" N ASN L 123 " --> pdb=" O PRO L 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 120 through 123' Processing helix chain 'L' and resid 131 through 140 Processing helix chain 'L' and resid 161 through 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 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: 3.830A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 288 through 298 removed outlier: 5.116A pdb=" N TYR M 294 " --> pdb=" O THR M 290 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ASP M 295 " --> pdb=" O ARG M 291 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N GLY M 296 " --> pdb=" O PHE M 292 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LEU M 297 " --> pdb=" O ALA M 293 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N LYS M 298 " --> pdb=" O TYR M 294 " (cutoff:3.500A) Processing helix chain 'M' and resid 319 through 332 removed outlier: 3.558A pdb=" N MET M 329 " --> pdb=" O ARG M 325 " (cutoff:3.500A) Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 359 Processing helix chain 'M' and resid 382 through 384 No H-bonds generated for 'chain 'M' and resid 382 through 384' Processing helix chain 'M' and resid 392 through 396 Processing helix chain 'M' and resid 407 through 410 No H-bonds generated for 'chain 'M' and resid 407 through 410' Processing helix chain 'M' and resid 412 through 424 Processing helix chain 'M' and resid 449 through 457 Processing helix chain 'M' and resid 461 through 468 Processing helix chain 'M' and resid 478 through 481 Processing helix chain 'M' and resid 486 through 504 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 17 removed outlier: 3.936A pdb=" N HIS N 17 " --> pdb=" O GLN N 13 " (cutoff:3.500A) 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: 4.721A 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 143 removed outlier: 3.823A pdb=" N ARG O 143 " --> pdb=" O PRO O 139 " (cutoff:3.500A) Processing helix chain 'O' and resid 145 through 156 removed outlier: 3.555A pdb=" N LEU O 149 " --> pdb=" O SER O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 180 through 182 No H-bonds generated for 'chain 'O' and resid 180 through 182' Processing helix chain 'O' and resid 198 through 210 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 4.834A 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 163 through 173 Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 41 through 47 removed outlier: 4.005A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 126 removed outlier: 3.710A pdb=" N GLU Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 4.036A 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: 4.041A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.596A 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: 4.259A 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: 4.128A 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 438 removed outlier: 4.388A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 removed outlier: 4.334A pdb=" N VAL Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.835A 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 29 Proline residue: S 7 - end of helix Proline residue: S 19 - end of helix Processing helix chain 'S' and resid 43 through 55 Processing helix chain 'S' and resid 66 through 68 No H-bonds generated for 'chain 'S' and resid 66 through 68' Processing helix chain 'T' and resid 50 through 55 Processing helix chain 'T' and resid 67 through 73 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 35 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 38 through 48 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 Processing helix chain 'W' and resid 32 through 99 removed outlier: 3.529A pdb=" N GLY W 39 " --> pdb=" O MET W 35 " (cutoff:3.500A) Proline residue: W 73 - end of helix removed outlier: 3.929A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 125 Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.297A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 89 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.445A 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 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Z' and resid 29 through 37 Processing helix chain 'Z' and resid 48 through 53 removed outlier: 4.318A 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 93 removed outlier: 4.173A pdb=" N THR a 78 " --> pdb=" O TYR a 74 " (cutoff:3.500A) Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 112 removed outlier: 4.112A pdb=" N TYR a 112 " --> pdb=" O HIS a 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 109 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 25 Processing helix chain 'b' and resid 65 through 74 Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'c' and resid 34 through 36 No H-bonds generated for 'chain 'c' and resid 34 through 36' Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 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 58 removed outlier: 4.475A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 116 Processing helix chain 'd' and resid 121 through 124 No H-bonds generated for 'chain 'd' and resid 121 through 124' Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 Processing helix chain 'e' and resid 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 19 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 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 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 No H-bonds generated for '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: 3.616A 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 94 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.331A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.740A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.820A 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: 3.908A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 191 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.694A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.356A 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: 4.507A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 310 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 340 through 345 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: 5.795A 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 51 Processing helix chain 'k' and resid 54 through 85 removed outlier: 3.823A 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: 3.981A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.827A 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: 4.444A 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: 3.762A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 115 through 133 Processing helix chain 'l' and resid 137 through 157 removed outlier: 3.579A pdb=" N TRP l 157 " --> pdb=" O LEU l 153 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.931A 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: 4.146A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.232A 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 271 through 294 removed outlier: 4.447A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 319 Processing helix chain 'l' and resid 322 through 349 removed outlier: 3.644A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) Processing helix chain 'l' and resid 367 through 380 Processing helix chain 'l' and resid 389 through 400 removed outlier: 4.687A 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: 3.671A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.073A 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: 3.694A pdb=" N THR l 507 " --> pdb=" O GLU l 503 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.768A 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: 4.107A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG l 535 " --> pdb=" O ILE l 532 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N LEU l 536 " --> pdb=" O MET l 533 " (cutoff:3.500A) Proline residue: l 537 - end of helix removed outlier: 3.780A pdb=" N LYS l 547 " --> pdb=" O MET l 544 " (cutoff:3.500A) Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 601 Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 Processing helix chain 'm' and resid 50 through 74 removed outlier: 3.874A pdb=" N LEU m 61 " --> pdb=" O PHE m 57 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU m 65 " --> pdb=" O LEU m 61 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL m 66 " --> pdb=" O GLY m 62 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 146 removed outlier: 4.239A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 Processing helix chain 'n' and resid 7 through 34 removed outlier: 6.022A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.598A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 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 76 through 79 No H-bonds generated for 'chain 'o' and resid 76 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 66 through 73 Processing helix chain 'p' and resid 93 through 97 removed outlier: 4.365A pdb=" N CYS p 96 " --> pdb=" O ARG p 93 " (cutoff:3.500A) 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: 3.764A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 3.866A 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: 4.196A 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: 4.284A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 83 removed outlier: 3.879A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix removed outlier: 4.595A pdb=" N SER r 82 " --> pdb=" O MET r 78 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N HIS r 83 " --> pdb=" O ALA r 79 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.762A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 135 removed outlier: 4.562A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.497A 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 140 through 171 removed outlier: 4.072A pdb=" N LEU r 143 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N TYR r 152 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LEU r 158 " --> pdb=" O ALA r 155 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 4.030A pdb=" N THR r 171 " --> pdb=" O GLN r 168 " (cutoff:3.500A) Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 206 removed outlier: 4.145A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LYS r 206 " --> pdb=" O ALA r 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.075A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 237 through 249 removed outlier: 4.680A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 253 through 257 Processing helix chain 'r' and resid 259 through 277 removed outlier: 4.067A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.693A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (cutoff:3.500A) Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 415 removed outlier: 3.780A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR r 413 " --> pdb=" O MET r 410 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR r 414 " --> pdb=" O LEU r 411 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 447 Proline residue: r 443 - end of helix Processing helix chain 'r' and resid 451 through 453 No H-bonds generated for 'chain 'r' and resid 451 through 453' Processing helix chain 's' and resid 2 through 32 Proline residue: s 12 - end of helix removed outlier: 3.754A pdb=" N THR s 21 " --> pdb=" O VAL s 17 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 47 through 57 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.319A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 4.287A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 3.910A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 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 291 Processing helix chain 's' and resid 293 through 311 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 43 through 48 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 94 through 97 Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 166 through 175 removed outlier: 3.545A pdb=" N PHE w 169 " --> pdb=" O ASP w 166 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 197 removed outlier: 5.053A 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 251 removed outlier: 4.558A pdb=" N LEU w 246 " --> pdb=" O LYS w 242 " (cutoff:3.500A) Proline residue: w 247 - end of helix removed outlier: 3.633A pdb=" N GLU w 251 " --> pdb=" O PRO w 247 " (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 309 removed outlier: 5.105A pdb=" N TYR w 307 " --> pdb=" O GLU w 303 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N THR w 308 " --> pdb=" O VAL w 304 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N THR w 309 " --> pdb=" O LEU w 305 " (cutoff:3.500A) Processing helix chain 'w' and resid 321 through 333 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: 6.534A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.156A 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: 6.112A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.314A 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: 6.417A pdb=" N VAL C 102 " --> pdb=" O MET C 65 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N PHE C 67 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ILE C 104 " --> pdb=" O PHE C 67 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.435A 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: 3.626A pdb=" N GLU F 18 " --> pdb=" O ARG F 68 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.709A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= I, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= J, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= K, first strand: chain 'M' and resid 79 through 81 Processing sheet with id= L, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= M, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= N, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= O, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= P, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.725A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 8.024A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 513 through 516 removed outlier: 8.182A pdb=" N ASN M 514 " --> pdb=" O PRO M 472 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= S, first strand: chain 'N' and resid 60 through 63 removed outlier: 6.626A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.533A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS O 135 " --> pdb=" O MET O 185 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N MET O 185 " --> pdb=" O CYS O 135 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.837A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= W, first strand: chain 'Q' and resid 80 through 84 removed outlier: 3.669A pdb=" N ARG Q 96 " --> pdb=" O HIS Q 112 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= Y, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= Z, first strand: chain 'l' and resid 69 through 71 Processing sheet with id= AA, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.448A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.820A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= AB Processing sheet with id= AC, first strand: chain 'w' and resid 84 through 86 2930 hydrogen bonds defined for protein. 8142 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: 22.50 Time building geometry restraints manager: 23.08 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: 27317 1.40 - 1.62: 40263 1.62 - 1.85: 855 1.85 - 2.07: 0 2.07 - 2.29: 80 Bond restraints: 68515 Sorted by residual: bond pdb=" C3D NAI A 503 " pdb=" C4D NAI A 503 " ideal model delta sigma weight residual 1.524 1.264 0.260 2.00e-02 2.50e+03 1.69e+02 bond pdb=" C1D NAI A 503 " pdb=" C2D NAI A 503 " ideal model delta sigma weight residual 1.528 1.289 0.239 2.00e-02 2.50e+03 1.42e+02 bond pdb=" C1B NAI A 503 " pdb=" O4B NAI A 503 " ideal model delta sigma weight residual 1.397 1.632 -0.235 2.00e-02 2.50e+03 1.38e+02 bond pdb=" C1B NAI A 503 " pdb=" C2B NAI A 503 " ideal model delta sigma weight residual 1.528 1.298 0.230 2.00e-02 2.50e+03 1.32e+02 bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.299 0.225 2.00e-02 2.50e+03 1.26e+02 ... (remaining 68510 not shown) Histogram of bond angle deviations from ideal: 73.56 - 85.94: 76 85.94 - 98.33: 2 98.33 - 110.72: 22562 110.72 - 123.10: 66704 123.10 - 135.49: 3312 Bond angle restraints: 92656 Sorted by residual: angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 124.18 -16.44 1.95e+00 2.62e-01 7.08e+01 angle pdb=" C5B NDP J 401 " pdb=" O5B NDP J 401 " pdb=" PA NDP J 401 " ideal model delta sigma weight residual 103.84 118.09 -14.25 1.91e+00 2.73e-01 5.54e+01 angle pdb=" C THR p 144 " pdb=" N PRO p 145 " pdb=" CA PRO p 145 " ideal model delta sigma weight residual 120.38 127.52 -7.14 1.03e+00 9.43e-01 4.81e+01 angle pdb=" C11 CDL N 201 " pdb=" CA5 CDL N 201 " pdb=" OA6 CDL N 201 " ideal model delta sigma weight residual 111.33 120.36 -9.03 1.32e+00 5.72e-01 4.67e+01 angle pdb=" C51 CDL N 201 " pdb=" CB5 CDL N 201 " pdb=" OB6 CDL N 201 " ideal model delta sigma weight residual 111.33 120.34 -9.01 1.32e+00 5.72e-01 4.64e+01 ... (remaining 92651 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.83: 40029 35.83 - 71.67: 1503 71.67 - 107.50: 121 107.50 - 143.33: 22 143.33 - 179.16: 16 Dihedral angle restraints: 41691 sinusoidal: 17989 harmonic: 23702 Sorted by residual: 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 78.43 179.16 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual -60.00 104.15 -164.15 1 2.00e+01 2.50e-03 4.71e+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 -140.27 54.27 1 1.00e+01 1.00e-02 3.99e+01 ... (remaining 41688 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 9310 0.081 - 0.162: 703 0.162 - 0.242: 22 0.242 - 0.323: 4 0.323 - 0.404: 2 Chirality restraints: 10041 Sorted by residual: chirality pdb=" CA TRP u 86 " pdb=" N TRP u 86 " pdb=" C TRP u 86 " pdb=" CB TRP u 86 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.08e+00 chirality pdb=" C3B NDP J 401 " pdb=" C2B NDP J 401 " pdb=" C4B NDP J 401 " pdb=" O3B NDP J 401 " both_signs ideal model delta sigma weight residual False -2.75 -2.38 -0.36 2.00e-01 2.50e+01 3.30e+00 chirality pdb=" CA HIS u 99 " pdb=" N HIS u 99 " pdb=" C HIS u 99 " pdb=" CB HIS u 99 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.38e+00 ... (remaining 10038 not shown) Planarity restraints: 11571 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 401 " 0.239 2.00e-02 2.50e+03 4.87e-01 2.96e+03 pdb=" C11 UQ s 401 " 0.329 2.00e-02 2.50e+03 pdb=" C7 UQ s 401 " 0.572 2.00e-02 2.50e+03 pdb=" C8 UQ s 401 " -0.715 2.00e-02 2.50e+03 pdb=" C9 UQ s 401 " -0.425 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 401 " -0.348 2.00e-02 2.50e+03 3.21e-01 1.29e+03 pdb=" C18 UQ s 401 " 0.332 2.00e-02 2.50e+03 pdb=" C19 UQ s 401 " 0.384 2.00e-02 2.50e+03 pdb=" C20 UQ s 401 " -0.001 2.00e-02 2.50e+03 pdb=" C21 UQ s 401 " -0.368 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2N NDP J 401 " 0.104 2.00e-02 2.50e+03 2.42e-01 7.32e+02 pdb=" C3N NDP J 401 " 0.413 2.00e-02 2.50e+03 pdb=" C4N NDP J 401 " -0.062 2.00e-02 2.50e+03 pdb=" C7N NDP J 401 " -0.270 2.00e-02 2.50e+03 pdb=" N1N NDP J 401 " -0.185 2.00e-02 2.50e+03 ... (remaining 11568 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 1091 2.67 - 3.23: 62805 3.23 - 3.78: 107021 3.78 - 4.34: 150467 4.34 - 4.90: 245995 Nonbonded interactions: 567379 Sorted by model distance: nonbonded pdb=" O27 8Q1 X 201 " pdb=" O33 8Q1 X 201 " model vdw 2.111 3.040 nonbonded pdb=" OD2 ASP d 99 " pdb=" OH TYR d 143 " model vdw 2.198 2.440 nonbonded pdb=" OD1 ASN A 185 " pdb=" N GLY A 190 " model vdw 2.202 2.520 nonbonded pdb=" OE1 GLU A 208 " pdb=" OG1 THR A 210 " model vdw 2.204 2.440 nonbonded pdb=" O MET r 14 " pdb=" OG SER r 18 " model vdw 2.205 2.440 ... (remaining 567374 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 96 or (resid 97 through 98 and (name N or name \ CA or name C or name O or name CB )) or resid 99 through 101 or (resid 102 and ( \ name N or name CA or name C or name O or name CB )) or resid 103 through 156 or \ resid 201)) selection = (chain 'X' and (resid 69 through 149 or (resid 150 through 153 and (name N or na \ me CA or name C or name O or name CB )) or resid 154 through 156 or resid 201)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.63 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: 1.590 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 8.510 Check model and map are aligned: 0.750 Set scattering table: 0.460 Process input model: 155.960 Find NCS groups from input model: 2.270 Set up NCS constraints: 0.270 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 172.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.317 68515 Z= 0.447 Angle : 0.760 16.899 92656 Z= 0.383 Chirality : 0.042 0.404 10041 Planarity : 0.008 0.487 11571 Dihedral : 18.325 179.163 26381 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.84 % Favored : 96.11 % Rotamer: Outliers : 0.21 % Allowed : 12.25 % Favored : 87.54 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.10), residues: 8027 helix: 1.63 (0.08), residues: 4251 sheet: 0.13 (0.25), residues: 429 loop : -0.43 (0.11), residues: 3347 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP l 144 HIS 0.007 0.001 HIS Q 223 PHE 0.030 0.001 PHE i 292 TYR 0.027 0.001 TYR l 422 ARG 0.009 0.000 ARG o 30 *********************** 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 1211 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1196 time to evaluate : 5.691 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 40 ARG cc_start: 0.6783 (ptp-170) cc_final: 0.6486 (ptp-110) REVERT: G 85 TYR cc_start: 0.5878 (t80) cc_final: 0.5594 (t80) REVERT: G 105 MET cc_start: 0.6562 (mpp) cc_final: 0.6168 (mpp) REVERT: V 81 ARG cc_start: 0.6308 (tpp-160) cc_final: 0.6053 (tpp-160) REVERT: X 136 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7261 (pt0) REVERT: b 99 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7556 (mt-10) REVERT: e 77 ASP cc_start: 0.8331 (t0) cc_final: 0.8125 (t0) REVERT: e 125 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8472 (mp) REVERT: m 3 MET cc_start: 0.4663 (mpp) cc_final: 0.3382 (mmt) REVERT: o 50 GLN cc_start: 0.8170 (tt0) cc_final: 0.7946 (tt0) REVERT: p 59 LYS cc_start: 0.7416 (ttpt) cc_final: 0.6990 (ptpp) outliers start: 15 outliers final: 7 residues processed: 1204 average time/residue: 0.6536 time to fit residues: 1320.2472 Evaluate side-chains 1163 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1155 time to evaluate : 5.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 88 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 669 optimal weight: 0.7980 chunk 601 optimal weight: 0.6980 chunk 333 optimal weight: 6.9990 chunk 205 optimal weight: 6.9990 chunk 405 optimal weight: 8.9990 chunk 321 optimal weight: 0.9990 chunk 621 optimal weight: 4.9990 chunk 240 optimal weight: 6.9990 chunk 377 optimal weight: 0.9980 chunk 462 optimal weight: 8.9990 chunk 720 optimal weight: 2.9990 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 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN M 336 ASN ** O 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.0366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 68515 Z= 0.182 Angle : 0.522 11.937 92656 Z= 0.261 Chirality : 0.040 0.176 10041 Planarity : 0.004 0.090 11571 Dihedral : 15.180 177.608 10398 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.05 % Favored : 95.90 % Rotamer: Outliers : 1.60 % Allowed : 12.29 % Favored : 86.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.10), residues: 8027 helix: 1.71 (0.08), residues: 4239 sheet: 0.30 (0.25), residues: 417 loop : -0.40 (0.11), residues: 3371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP l 144 HIS 0.007 0.001 HIS Q 223 PHE 0.030 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.005 0.000 ARG U 47 *********************** 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 1314 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 1201 time to evaluate : 5.816 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 450 MET cc_start: 0.9088 (mtt) cc_final: 0.8859 (mtt) REVERT: G 105 MET cc_start: 0.6523 (mpp) cc_final: 0.6194 (mpp) REVERT: G 106 LYS cc_start: 0.6745 (OUTLIER) cc_final: 0.6438 (mttm) REVERT: H 70 GLU cc_start: 0.7544 (mp0) cc_final: 0.7178 (mp0) REVERT: K 75 ASN cc_start: 0.9108 (t0) cc_final: 0.8718 (t0) REVERT: M 158 ARG cc_start: 0.9104 (OUTLIER) cc_final: 0.8504 (ptt90) REVERT: M 310 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7395 (mm-30) REVERT: Q 308 TYR cc_start: 0.8966 (OUTLIER) cc_final: 0.8167 (p90) REVERT: X 129 GLU cc_start: 0.8370 (pp20) cc_final: 0.7831 (pt0) REVERT: e 83 ASP cc_start: 0.8693 (OUTLIER) cc_final: 0.7905 (t0) REVERT: h 24 GLU cc_start: 0.8063 (tp30) cc_final: 0.7831 (tp30) REVERT: i 284 MET cc_start: 0.9038 (mmm) cc_final: 0.8737 (mmp) REVERT: l 71 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9107 (mt) REVERT: l 100 ILE cc_start: 0.9360 (OUTLIER) cc_final: 0.8959 (mp) REVERT: l 271 LYS cc_start: 0.8680 (tppt) cc_final: 0.8460 (mmtm) REVERT: m 3 MET cc_start: 0.4628 (mpp) cc_final: 0.3359 (mmt) REVERT: m 20 PHE cc_start: 0.8932 (OUTLIER) cc_final: 0.8514 (p90) REVERT: m 173 ARG cc_start: 0.8687 (ttp80) cc_final: 0.8362 (ttm110) REVERT: s 3 MET cc_start: 0.9063 (mmm) cc_final: 0.8838 (mmt) REVERT: s 233 MET cc_start: 0.9055 (tmm) cc_final: 0.8809 (tmm) REVERT: v 22 MET cc_start: 0.7595 (mtp) cc_final: 0.7109 (ttm) REVERT: w 160 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.6663 (mp0) outliers start: 113 outliers final: 74 residues processed: 1257 average time/residue: 0.6513 time to fit residues: 1378.4301 Evaluate side-chains 1236 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 1154 time to evaluate : 5.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain M residue 654 VAL Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 438 MET Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 18 ASP Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 52 LYS Chi-restraints excluded: chain p residue 144 THR Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 55 THR Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 343 ILE Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 66 CYS Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 160 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 400 optimal weight: 7.9990 chunk 223 optimal weight: 7.9990 chunk 599 optimal weight: 7.9990 chunk 490 optimal weight: 6.9990 chunk 198 optimal weight: 2.9990 chunk 721 optimal weight: 2.9990 chunk 779 optimal weight: 7.9990 chunk 642 optimal weight: 6.9990 chunk 715 optimal weight: 0.9980 chunk 245 optimal weight: 0.9990 chunk 578 optimal weight: 7.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN L 86 ASN ** O 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 83 ASN S 27 HIS ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 HIS ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 323 HIS l 351 ASN r 251 ASN s 194 ASN w 239 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.0729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 68515 Z= 0.320 Angle : 0.584 14.649 92656 Z= 0.294 Chirality : 0.044 0.204 10041 Planarity : 0.005 0.076 11571 Dihedral : 14.409 179.179 10394 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.41 % Favored : 95.53 % Rotamer: Outliers : 2.58 % Allowed : 13.10 % Favored : 84.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.09), residues: 8027 helix: 1.48 (0.08), residues: 4271 sheet: 0.18 (0.25), residues: 421 loop : -0.49 (0.11), residues: 3335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP l 144 HIS 0.009 0.001 HIS J 37 PHE 0.033 0.002 PHE i 292 TYR 0.020 0.002 TYR Y 44 ARG 0.006 0.000 ARG J 221 *********************** 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 1339 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1157 time to evaluate : 5.757 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 MET cc_start: 0.8813 (tpt) cc_final: 0.8517 (tpt) REVERT: A 450 MET cc_start: 0.9098 (mtt) cc_final: 0.8813 (mtt) REVERT: G 106 LYS cc_start: 0.6871 (OUTLIER) cc_final: 0.6546 (mttm) REVERT: I 30 GLU cc_start: 0.8842 (OUTLIER) cc_final: 0.7750 (pm20) REVERT: I 110 GLN cc_start: 0.9046 (OUTLIER) cc_final: 0.8845 (tt0) REVERT: K 75 ASN cc_start: 0.9081 (t0) cc_final: 0.8757 (t0) REVERT: M 158 ARG cc_start: 0.9208 (OUTLIER) cc_final: 0.8962 (ptt180) REVERT: N 7 LEU cc_start: 0.7832 (OUTLIER) cc_final: 0.7498 (mm) REVERT: Q 308 TYR cc_start: 0.9024 (OUTLIER) cc_final: 0.7721 (p90) REVERT: X 70 ASP cc_start: 0.5039 (OUTLIER) cc_final: 0.2780 (t0) REVERT: X 129 GLU cc_start: 0.8449 (pp20) cc_final: 0.8019 (pt0) REVERT: c 77 LYS cc_start: 0.8979 (tttt) cc_final: 0.8770 (tttt) REVERT: d 17 THR cc_start: 0.7636 (OUTLIER) cc_final: 0.7292 (t) REVERT: d 90 MET cc_start: 0.8890 (mmp) cc_final: 0.8687 (mmp) REVERT: e 83 ASP cc_start: 0.8749 (OUTLIER) cc_final: 0.8004 (t0) REVERT: h 97 HIS cc_start: 0.7688 (OUTLIER) cc_final: 0.7180 (m170) REVERT: i 236 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8269 (tttm) REVERT: l 71 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9115 (mt) REVERT: l 100 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9103 (mp) REVERT: l 252 MET cc_start: 0.9399 (ttp) cc_final: 0.9035 (ttt) REVERT: l 492 ILE cc_start: 0.9019 (mp) cc_final: 0.8797 (mp) REVERT: m 3 MET cc_start: 0.4391 (mpp) cc_final: 0.3222 (mmt) REVERT: m 20 PHE cc_start: 0.8985 (OUTLIER) cc_final: 0.8601 (p90) REVERT: s 134 ARG cc_start: 0.9126 (mtp85) cc_final: 0.8910 (mtp85) REVERT: w 160 GLU cc_start: 0.8563 (OUTLIER) cc_final: 0.7038 (mp0) outliers start: 182 outliers final: 122 residues processed: 1261 average time/residue: 0.6711 time to fit residues: 1438.5516 Evaluate side-chains 1262 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 1125 time to evaluate : 5.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 332 CYS Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 77 LEU Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 82 LEU Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 110 GLN Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain J residue 327 MET Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain M residue 654 VAL Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 106 THR Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 70 ASP Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 236 LYS Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 15 ILE 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 o residue 41 SER Chi-restraints excluded: chain p residue 52 LYS Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 55 THR Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 343 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 113 VAL Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 66 CYS Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 204 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 712 optimal weight: 1.9990 chunk 542 optimal weight: 0.6980 chunk 374 optimal weight: 6.9990 chunk 79 optimal weight: 0.9980 chunk 344 optimal weight: 8.9990 chunk 484 optimal weight: 2.9990 chunk 724 optimal weight: 2.9990 chunk 766 optimal weight: 0.0670 chunk 378 optimal weight: 3.9990 chunk 686 optimal weight: 0.7980 chunk 206 optimal weight: 0.9990 overall best weight: 0.7120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN I 51 ASN K 100 GLN ** O 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 50 ASN l 170 GLN l 351 ASN s 194 ASN s 235 ASN u 16 GLN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8631 moved from start: 0.0656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.060 68515 Z= 0.143 Angle : 0.504 12.587 92656 Z= 0.253 Chirality : 0.039 0.181 10041 Planarity : 0.004 0.071 11571 Dihedral : 13.497 178.598 10394 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.94 % Favored : 96.01 % Rotamer: Outliers : 2.14 % Allowed : 14.13 % Favored : 83.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.13 (0.10), residues: 8027 helix: 1.70 (0.08), residues: 4253 sheet: 0.28 (0.25), residues: 421 loop : -0.38 (0.11), residues: 3353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP l 144 HIS 0.005 0.001 HIS J 37 PHE 0.028 0.001 PHE i 292 TYR 0.024 0.001 TYR l 422 ARG 0.006 0.000 ARG b 20 *********************** 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 1346 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1195 time to evaluate : 5.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8782 (OUTLIER) cc_final: 0.8411 (mm) REVERT: A 450 MET cc_start: 0.9064 (mtt) cc_final: 0.8761 (mtt) REVERT: F 43 GLU cc_start: 0.7993 (mp0) cc_final: 0.7782 (mp0) REVERT: F 75 LYS cc_start: 0.8304 (mptt) cc_final: 0.8049 (mmtt) REVERT: F 91 LEU cc_start: 0.8104 (OUTLIER) cc_final: 0.7610 (tp) REVERT: G 143 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7268 (mp0) REVERT: K 75 ASN cc_start: 0.9032 (t0) cc_final: 0.8724 (t0) REVERT: M 158 ARG cc_start: 0.9122 (OUTLIER) cc_final: 0.8500 (ptt90) REVERT: N 7 LEU cc_start: 0.7796 (mm) cc_final: 0.7475 (mm) REVERT: O 222 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.7052 (ttm-80) REVERT: Q 308 TYR cc_start: 0.8912 (OUTLIER) cc_final: 0.7784 (p90) REVERT: X 129 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.7964 (pt0) REVERT: Z 71 PHE cc_start: 0.8114 (t80) cc_final: 0.7891 (t80) REVERT: b 93 LYS cc_start: 0.8711 (mttt) cc_final: 0.8207 (mppt) REVERT: c 74 ASP cc_start: 0.7846 (t0) cc_final: 0.7638 (t0) REVERT: e 83 ASP cc_start: 0.8651 (OUTLIER) cc_final: 0.7851 (t0) REVERT: h 24 GLU cc_start: 0.8099 (tp30) cc_final: 0.7871 (tp30) REVERT: h 97 HIS cc_start: 0.7531 (OUTLIER) cc_final: 0.6987 (m170) REVERT: i 284 MET cc_start: 0.9014 (mmm) cc_final: 0.8645 (mmp) REVERT: l 1 MET cc_start: 0.6569 (ppp) cc_final: 0.6042 (ppp) REVERT: l 71 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9077 (mt) REVERT: l 100 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9050 (mp) REVERT: l 252 MET cc_start: 0.9401 (ttp) cc_final: 0.9032 (ttt) REVERT: l 492 ILE cc_start: 0.8949 (mp) cc_final: 0.8727 (mp) REVERT: l 571 MET cc_start: 0.8642 (ttp) cc_final: 0.8328 (ttp) REVERT: m 3 MET cc_start: 0.4840 (mpp) cc_final: 0.3448 (mmt) REVERT: m 20 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.8508 (p90) REVERT: r 176 PHE cc_start: 0.7994 (t80) cc_final: 0.7752 (m-80) REVERT: v 22 MET cc_start: 0.7564 (mtp) cc_final: 0.7099 (ttm) REVERT: w 160 GLU cc_start: 0.8482 (OUTLIER) cc_final: 0.6933 (mp0) outliers start: 151 outliers final: 104 residues processed: 1282 average time/residue: 0.6892 time to fit residues: 1502.9036 Evaluate side-chains 1267 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 1150 time to evaluate : 5.755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 84 LEU Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 401 MET Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 66 VAL Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain s residue 113 VAL Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 638 optimal weight: 8.9990 chunk 435 optimal weight: 0.0670 chunk 11 optimal weight: 0.9990 chunk 570 optimal weight: 6.9990 chunk 316 optimal weight: 6.9990 chunk 654 optimal weight: 8.9990 chunk 529 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 391 optimal weight: 7.9990 chunk 688 optimal weight: 3.9990 chunk 193 optimal weight: 9.9990 overall best weight: 3.8126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN ** O 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN r 251 ASN r 304 GLN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 moved from start: 0.0992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 68515 Z= 0.392 Angle : 0.614 12.725 92656 Z= 0.308 Chirality : 0.045 0.199 10041 Planarity : 0.005 0.060 11571 Dihedral : 13.489 178.512 10394 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.61 % Favored : 95.33 % Rotamer: Outliers : 3.02 % Allowed : 13.91 % Favored : 83.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.09), residues: 8027 helix: 1.39 (0.08), residues: 4274 sheet: 0.17 (0.25), residues: 419 loop : -0.53 (0.11), residues: 3334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP u 86 HIS 0.010 0.001 HIS J 37 PHE 0.034 0.002 PHE i 292 TYR 0.022 0.002 TYR Y 44 ARG 0.006 0.000 ARG l 176 *********************** 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 1358 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1145 time to evaluate : 5.837 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8527 (mm) REVERT: A 450 MET cc_start: 0.9093 (mtt) cc_final: 0.8784 (mtt) REVERT: F 75 LYS cc_start: 0.8287 (mptt) cc_final: 0.8050 (mmtt) REVERT: G 98 LEU cc_start: 0.7193 (OUTLIER) cc_final: 0.6969 (pt) REVERT: G 105 MET cc_start: 0.6654 (mpp) cc_final: 0.6265 (mpp) REVERT: G 139 MET cc_start: 0.7669 (mmm) cc_final: 0.7102 (mmm) REVERT: G 143 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7314 (mp0) REVERT: I 30 GLU cc_start: 0.8831 (OUTLIER) cc_final: 0.7746 (pm20) REVERT: M 158 ARG cc_start: 0.9204 (OUTLIER) cc_final: 0.8969 (ptt180) REVERT: N 7 LEU cc_start: 0.7880 (OUTLIER) cc_final: 0.7550 (mm) REVERT: O 222 ARG cc_start: 0.7535 (OUTLIER) cc_final: 0.7088 (ttm-80) REVERT: Q 308 TYR cc_start: 0.9101 (OUTLIER) cc_final: 0.7694 (p90) REVERT: V 81 ARG cc_start: 0.6189 (tpp-160) cc_final: 0.5964 (tpp-160) REVERT: X 70 ASP cc_start: 0.4626 (OUTLIER) cc_final: 0.2794 (t0) REVERT: X 129 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.8163 (pt0) REVERT: d 17 THR cc_start: 0.7642 (OUTLIER) cc_final: 0.7277 (t) REVERT: d 90 MET cc_start: 0.8906 (mmp) cc_final: 0.8662 (mmp) REVERT: d 143 TYR cc_start: 0.9019 (m-80) cc_final: 0.8799 (m-80) REVERT: e 83 ASP cc_start: 0.8787 (OUTLIER) cc_final: 0.8056 (t0) REVERT: h 97 HIS cc_start: 0.7785 (OUTLIER) cc_final: 0.7213 (m170) REVERT: i 236 LYS cc_start: 0.9046 (OUTLIER) cc_final: 0.8359 (tttm) REVERT: k 91 GLN cc_start: 0.8557 (OUTLIER) cc_final: 0.7759 (pt0) REVERT: l 71 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9107 (mt) REVERT: l 100 ILE cc_start: 0.9478 (OUTLIER) cc_final: 0.9071 (mp) REVERT: l 492 ILE cc_start: 0.9084 (OUTLIER) cc_final: 0.8856 (mp) REVERT: m 3 MET cc_start: 0.4563 (mpp) cc_final: 0.3331 (mmt) REVERT: m 20 PHE cc_start: 0.8989 (OUTLIER) cc_final: 0.8581 (p90) REVERT: m 173 ARG cc_start: 0.8660 (ttp80) cc_final: 0.8288 (ttm110) REVERT: w 160 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.7039 (mp0) outliers start: 213 outliers final: 145 residues processed: 1272 average time/residue: 0.6485 time to fit residues: 1392.5891 Evaluate side-chains 1284 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1119 time to evaluate : 5.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain J residue 327 MET Chi-restraints excluded: chain K residue 98 MET Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 106 THR Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 70 ASP Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 GLU Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 236 LYS Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain k residue 91 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 492 ILE Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 39 ILE Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 52 LYS Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 55 THR Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 343 ILE Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 113 VAL Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 172 ILE Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 66 CYS Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 257 optimal weight: 4.9990 chunk 690 optimal weight: 1.9990 chunk 151 optimal weight: 7.9990 chunk 450 optimal weight: 7.9990 chunk 189 optimal weight: 4.9990 chunk 767 optimal weight: 0.9980 chunk 636 optimal weight: 0.9980 chunk 355 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 chunk 253 optimal weight: 0.9980 chunk 402 optimal weight: 9.9990 overall best weight: 1.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 29 GLN I 51 ASN ** O 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN l 446 ASN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8657 moved from start: 0.0877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 68515 Z= 0.189 Angle : 0.523 10.676 92656 Z= 0.264 Chirality : 0.041 0.178 10041 Planarity : 0.004 0.061 11571 Dihedral : 12.875 179.902 10394 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.99 % Favored : 95.96 % Rotamer: Outliers : 2.46 % Allowed : 14.80 % Favored : 82.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 1.01 (0.10), residues: 8027 helix: 1.61 (0.08), residues: 4248 sheet: 0.14 (0.25), residues: 424 loop : -0.44 (0.11), residues: 3355 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 144 HIS 0.006 0.001 HIS J 37 PHE 0.030 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.006 0.000 ARG J 221 *********************** 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 1346 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1172 time to evaluate : 5.739 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8422 (mm) REVERT: A 450 MET cc_start: 0.9077 (mtt) cc_final: 0.8762 (mtt) REVERT: F 75 LYS cc_start: 0.8315 (mptt) cc_final: 0.8061 (mmtt) REVERT: F 91 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7574 (tp) REVERT: G 105 MET cc_start: 0.6658 (mpp) cc_final: 0.6202 (mpp) REVERT: G 143 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7297 (mp0) REVERT: J 79 GLN cc_start: 0.8848 (OUTLIER) cc_final: 0.8375 (tp40) REVERT: M 158 ARG cc_start: 0.9144 (OUTLIER) cc_final: 0.8479 (ptt90) REVERT: N 7 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.7484 (mm) REVERT: O 222 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.7066 (ttm-80) REVERT: P 224 VAL cc_start: 0.9441 (OUTLIER) cc_final: 0.9197 (p) REVERT: Q 147 ASN cc_start: 0.9304 (OUTLIER) cc_final: 0.9098 (m110) REVERT: Q 308 TYR cc_start: 0.8965 (OUTLIER) cc_final: 0.7443 (p90) REVERT: V 81 ARG cc_start: 0.6256 (tpp-160) cc_final: 0.6003 (tpp-160) REVERT: W 9 ASP cc_start: 0.9022 (t0) cc_final: 0.8700 (m-30) REVERT: X 129 GLU cc_start: 0.8421 (OUTLIER) cc_final: 0.8053 (pt0) REVERT: Z 71 PHE cc_start: 0.8251 (t80) cc_final: 0.7935 (t80) REVERT: b 93 LYS cc_start: 0.8751 (mttt) cc_final: 0.8252 (mppt) REVERT: e 83 ASP cc_start: 0.8649 (OUTLIER) cc_final: 0.7856 (t0) REVERT: h 97 HIS cc_start: 0.7665 (OUTLIER) cc_final: 0.7088 (m170) REVERT: l 1 MET cc_start: 0.6715 (ppp) cc_final: 0.6198 (ppp) REVERT: l 100 ILE cc_start: 0.9443 (OUTLIER) cc_final: 0.9044 (mp) REVERT: l 252 MET cc_start: 0.9412 (ttp) cc_final: 0.9032 (ttt) REVERT: l 492 ILE cc_start: 0.9007 (mp) cc_final: 0.8774 (mp) REVERT: l 571 MET cc_start: 0.8660 (ttp) cc_final: 0.8353 (ttp) REVERT: m 3 MET cc_start: 0.4896 (mpp) cc_final: 0.3618 (mmt) REVERT: m 20 PHE cc_start: 0.8903 (OUTLIER) cc_final: 0.8563 (p90) REVERT: m 173 ARG cc_start: 0.8668 (ttp80) cc_final: 0.8426 (ttm110) REVERT: p 47 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7533 (ttm-80) REVERT: r 176 PHE cc_start: 0.7954 (t80) cc_final: 0.7736 (m-80) REVERT: r 256 TYR cc_start: 0.8290 (t80) cc_final: 0.7994 (t80) REVERT: s 73 ILE cc_start: 0.8304 (OUTLIER) cc_final: 0.7959 (mm) REVERT: w 160 GLU cc_start: 0.8497 (OUTLIER) cc_final: 0.6937 (mp0) outliers start: 174 outliers final: 126 residues processed: 1281 average time/residue: 0.6577 time to fit residues: 1420.3468 Evaluate side-chains 1279 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1135 time to evaluate : 5.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 119 LYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 147 ASN Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 122 GLU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 317 ILE Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 47 ARG Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 343 ILE Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 113 VAL Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain v residue 36 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 739 optimal weight: 5.9990 chunk 86 optimal weight: 10.0000 chunk 437 optimal weight: 5.9990 chunk 560 optimal weight: 0.4980 chunk 434 optimal weight: 0.0980 chunk 645 optimal weight: 9.9990 chunk 428 optimal weight: 0.7980 chunk 764 optimal weight: 7.9990 chunk 478 optimal weight: 4.9990 chunk 465 optimal weight: 5.9990 chunk 352 optimal weight: 3.9990 overall best weight: 2.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 277 ASN ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN K 100 GLN L 86 ASN ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN l 446 ASN r 304 GLN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8669 moved from start: 0.0961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 68515 Z= 0.244 Angle : 0.553 21.757 92656 Z= 0.277 Chirality : 0.042 0.400 10041 Planarity : 0.005 0.103 11571 Dihedral : 12.706 179.685 10394 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.41 % Favored : 95.54 % Rotamer: Outliers : 2.87 % Allowed : 14.76 % Favored : 82.37 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.09), residues: 8027 helix: 1.57 (0.08), residues: 4250 sheet: 0.16 (0.25), residues: 422 loop : -0.44 (0.11), residues: 3355 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.007 0.001 HIS J 37 PHE 0.034 0.001 PHE F 36 TYR 0.020 0.001 TYR l 422 ARG 0.006 0.000 ARG b 20 *********************** 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 1346 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1143 time to evaluate : 5.851 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8412 (mm) REVERT: A 102 MET cc_start: 0.8775 (tpt) cc_final: 0.8528 (tpt) REVERT: A 450 MET cc_start: 0.9086 (mtt) cc_final: 0.8767 (mtt) REVERT: B 76 TYR cc_start: 0.8908 (OUTLIER) cc_final: 0.8524 (t80) REVERT: F 75 LYS cc_start: 0.8318 (mptt) cc_final: 0.8067 (mmtt) REVERT: F 91 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7675 (tp) REVERT: G 105 MET cc_start: 0.6907 (mpp) cc_final: 0.6610 (mpp) REVERT: G 143 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7268 (mp0) REVERT: J 79 GLN cc_start: 0.8888 (OUTLIER) cc_final: 0.8401 (tp40) REVERT: M 158 ARG cc_start: 0.9169 (OUTLIER) cc_final: 0.8487 (ptt90) REVERT: M 688 GLN cc_start: 0.8255 (OUTLIER) cc_final: 0.7018 (mm-40) REVERT: N 7 LEU cc_start: 0.7785 (OUTLIER) cc_final: 0.7479 (mm) REVERT: O 222 ARG cc_start: 0.7458 (OUTLIER) cc_final: 0.7045 (ttm-80) REVERT: P 224 VAL cc_start: 0.9439 (OUTLIER) cc_final: 0.9200 (p) REVERT: Q 308 TYR cc_start: 0.9015 (OUTLIER) cc_final: 0.7614 (p90) REVERT: V 81 ARG cc_start: 0.6261 (tpp-160) cc_final: 0.6002 (tpp-160) REVERT: X 94 ASP cc_start: 0.6673 (t70) cc_final: 0.6256 (t70) REVERT: X 129 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.8074 (pt0) REVERT: Z 49 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7452 (mt-10) REVERT: b 93 LYS cc_start: 0.8737 (mttt) cc_final: 0.8233 (mppt) REVERT: d 17 THR cc_start: 0.7663 (OUTLIER) cc_final: 0.7296 (t) REVERT: e 83 ASP cc_start: 0.8672 (OUTLIER) cc_final: 0.7883 (t0) REVERT: h 97 HIS cc_start: 0.7696 (OUTLIER) cc_final: 0.7118 (m170) REVERT: k 91 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7894 (pt0) REVERT: l 1 MET cc_start: 0.6723 (ppp) cc_final: 0.6240 (ppp) REVERT: l 71 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.9075 (mt) REVERT: l 100 ILE cc_start: 0.9442 (OUTLIER) cc_final: 0.9026 (mp) REVERT: l 492 ILE cc_start: 0.9030 (OUTLIER) cc_final: 0.8778 (mp) REVERT: l 571 MET cc_start: 0.8684 (ttp) cc_final: 0.8417 (ttp) REVERT: m 3 MET cc_start: 0.4938 (mpp) cc_final: 0.3640 (mmt) REVERT: m 20 PHE cc_start: 0.8921 (OUTLIER) cc_final: 0.8558 (p90) REVERT: m 173 ARG cc_start: 0.8663 (ttp80) cc_final: 0.8298 (ttm110) REVERT: p 47 ARG cc_start: 0.7786 (OUTLIER) cc_final: 0.7238 (ttm170) REVERT: r 176 PHE cc_start: 0.8014 (t80) cc_final: 0.7771 (m-80) REVERT: r 256 TYR cc_start: 0.8210 (t80) cc_final: 0.7895 (t80) REVERT: s 73 ILE cc_start: 0.8261 (OUTLIER) cc_final: 0.7916 (mm) REVERT: s 109 SER cc_start: 0.8866 (OUTLIER) cc_final: 0.8371 (p) REVERT: w 160 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.6952 (mp0) outliers start: 203 outliers final: 151 residues processed: 1269 average time/residue: 0.6438 time to fit residues: 1382.2759 Evaluate side-chains 1305 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1129 time to evaluate : 5.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 119 LYS Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 314 THR Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain J residue 327 MET Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain M residue 688 GLN Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 120 THR Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 106 THR Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 18 ASP Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain b residue 122 GLU Chi-restraints excluded: chain c residue 36 MET Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 84 LEU Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 37 MET Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain k residue 91 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 317 ILE Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 492 ILE Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 57 PHE Chi-restraints excluded: chain m residue 66 VAL Chi-restraints excluded: chain m residue 71 THR Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 47 ARG Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 15 THR Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 343 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 113 VAL Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain v residue 36 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 472 optimal weight: 0.7980 chunk 305 optimal weight: 5.9990 chunk 456 optimal weight: 0.6980 chunk 230 optimal weight: 10.0000 chunk 150 optimal weight: 3.9990 chunk 148 optimal weight: 0.0870 chunk 485 optimal weight: 0.9990 chunk 520 optimal weight: 6.9990 chunk 377 optimal weight: 2.9990 chunk 71 optimal weight: 0.4980 chunk 600 optimal weight: 0.9990 overall best weight: 0.6160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN M 652 ASN ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 HIS ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN r 304 GLN s 235 ASN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8616 moved from start: 0.0974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.095 68515 Z= 0.139 Angle : 0.508 19.394 92656 Z= 0.255 Chirality : 0.039 0.300 10041 Planarity : 0.004 0.057 11571 Dihedral : 12.024 177.714 10394 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.70 % Favored : 96.25 % Rotamer: Outliers : 2.22 % Allowed : 15.52 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.10), residues: 8027 helix: 1.80 (0.08), residues: 4228 sheet: 0.25 (0.25), residues: 427 loop : -0.31 (0.11), residues: 3372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP l 144 HIS 0.005 0.001 HIS J 37 PHE 0.033 0.001 PHE F 36 TYR 0.026 0.001 TYR l 422 ARG 0.007 0.000 ARG J 221 *********************** 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 1359 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 1202 time to evaluate : 5.892 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8300 (mm) REVERT: A 450 MET cc_start: 0.9087 (mtt) cc_final: 0.8772 (mtt) REVERT: E 69 LYS cc_start: 0.8819 (mtpt) cc_final: 0.8147 (mttm) REVERT: F 75 LYS cc_start: 0.8282 (mptt) cc_final: 0.8041 (mmtt) REVERT: F 91 LEU cc_start: 0.7982 (OUTLIER) cc_final: 0.7398 (tp) REVERT: G 105 MET cc_start: 0.6798 (mpp) cc_final: 0.6449 (mpp) REVERT: G 106 LYS cc_start: 0.6602 (OUTLIER) cc_final: 0.6330 (mttm) REVERT: G 139 MET cc_start: 0.7598 (mmm) cc_final: 0.7110 (mmm) REVERT: G 143 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7308 (mp0) REVERT: N 7 LEU cc_start: 0.7718 (OUTLIER) cc_final: 0.7306 (mt) REVERT: O 222 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.6987 (ttm-80) REVERT: P 102 ASP cc_start: 0.8696 (m-30) cc_final: 0.8448 (m-30) REVERT: Q 308 TYR cc_start: 0.8883 (OUTLIER) cc_final: 0.7570 (p90) REVERT: W 97 ILE cc_start: 0.8390 (mt) cc_final: 0.8069 (mt) REVERT: X 94 ASP cc_start: 0.6610 (t70) cc_final: 0.6192 (t70) REVERT: X 129 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.7938 (pt0) REVERT: X 136 GLU cc_start: 0.7385 (mt-10) cc_final: 0.7085 (pt0) REVERT: Z 49 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7399 (mt-10) REVERT: Z 71 PHE cc_start: 0.8277 (t80) cc_final: 0.7862 (t80) REVERT: b 93 LYS cc_start: 0.8719 (mttt) cc_final: 0.8210 (mppt) REVERT: c 140 MET cc_start: 0.9178 (mmm) cc_final: 0.8932 (mmm) REVERT: d 17 THR cc_start: 0.7657 (OUTLIER) cc_final: 0.7293 (t) REVERT: d 108 GLU cc_start: 0.8287 (mt-10) cc_final: 0.7989 (mt-10) REVERT: e 83 ASP cc_start: 0.8547 (OUTLIER) cc_final: 0.7747 (t0) REVERT: g 96 VAL cc_start: 0.9083 (OUTLIER) cc_final: 0.8737 (t) REVERT: h 97 HIS cc_start: 0.7500 (OUTLIER) cc_final: 0.6952 (m170) REVERT: i 284 MET cc_start: 0.8896 (mmm) cc_final: 0.8611 (mmp) REVERT: j 16 LEU cc_start: 0.8150 (pp) cc_final: 0.7599 (mt) REVERT: k 91 GLN cc_start: 0.8273 (OUTLIER) cc_final: 0.7861 (pt0) REVERT: l 1 MET cc_start: 0.6690 (ppp) cc_final: 0.6261 (ppp) REVERT: l 71 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9035 (mt) REVERT: l 100 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9029 (mp) REVERT: l 179 ASP cc_start: 0.8571 (m-30) cc_final: 0.8208 (m-30) REVERT: l 252 MET cc_start: 0.9398 (ttp) cc_final: 0.9048 (ttt) REVERT: l 271 LYS cc_start: 0.8693 (tppt) cc_final: 0.8449 (mmtm) REVERT: l 492 ILE cc_start: 0.8938 (OUTLIER) cc_final: 0.8705 (mp) REVERT: l 571 MET cc_start: 0.8660 (ttp) cc_final: 0.8381 (ttp) REVERT: m 3 MET cc_start: 0.5022 (mpp) cc_final: 0.3788 (mmt) REVERT: m 20 PHE cc_start: 0.8812 (OUTLIER) cc_final: 0.8448 (p90) REVERT: p 48 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.7714 (t80) REVERT: r 256 TYR cc_start: 0.8249 (t80) cc_final: 0.7940 (t80) REVERT: s 73 ILE cc_start: 0.8188 (OUTLIER) cc_final: 0.7866 (mm) REVERT: v 52 MET cc_start: 0.6899 (mmm) cc_final: 0.6676 (mmm) REVERT: v 83 GLU cc_start: 0.8145 (mp0) cc_final: 0.7898 (mp0) REVERT: v 105 GLU cc_start: 0.7741 (tt0) cc_final: 0.7524 (tt0) REVERT: w 160 GLU cc_start: 0.8503 (OUTLIER) cc_final: 0.6933 (mp0) outliers start: 157 outliers final: 108 residues processed: 1301 average time/residue: 0.6774 time to fit residues: 1498.6021 Evaluate side-chains 1287 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1158 time to evaluate : 5.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 104 LYS Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 119 LYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 106 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 120 THR Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain g residue 89 ASP Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain k residue 91 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 317 ILE Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 492 ILE Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 66 VAL Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain v residue 36 GLU Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 695 optimal weight: 6.9990 chunk 732 optimal weight: 0.0470 chunk 668 optimal weight: 6.9990 chunk 712 optimal weight: 4.9990 chunk 428 optimal weight: 3.9990 chunk 310 optimal weight: 0.9990 chunk 559 optimal weight: 0.8980 chunk 218 optimal weight: 4.9990 chunk 643 optimal weight: 0.6980 chunk 673 optimal weight: 5.9990 chunk 709 optimal weight: 9.9990 overall best weight: 1.3282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN M 464 GLN ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 144 GLN ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 296 ASN l 351 ASN r 103 GLN r 251 ASN s 235 ASN ** w 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8638 moved from start: 0.1025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.093 68515 Z= 0.186 Angle : 0.530 20.147 92656 Z= 0.265 Chirality : 0.040 0.285 10041 Planarity : 0.004 0.051 11571 Dihedral : 11.857 178.454 10391 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.10 % Favored : 95.85 % Rotamer: Outliers : 2.35 % Allowed : 15.68 % Favored : 81.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.10), residues: 8027 helix: 1.76 (0.08), residues: 4243 sheet: 0.18 (0.25), residues: 429 loop : -0.32 (0.11), residues: 3355 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP u 86 HIS 0.006 0.001 HIS J 37 PHE 0.031 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.015 0.000 ARG v 114 *********************** 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 1309 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1143 time to evaluate : 5.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8345 (mm) REVERT: A 450 MET cc_start: 0.9098 (mtt) cc_final: 0.8785 (mtt) REVERT: E 69 LYS cc_start: 0.8822 (mtpt) cc_final: 0.8145 (mttm) REVERT: F 75 LYS cc_start: 0.8290 (mptt) cc_final: 0.8047 (mmtt) REVERT: F 91 LEU cc_start: 0.8061 (OUTLIER) cc_final: 0.7592 (tp) REVERT: G 105 MET cc_start: 0.6846 (mpp) cc_final: 0.6498 (mpp) REVERT: G 139 MET cc_start: 0.7586 (mmm) cc_final: 0.7078 (mmm) REVERT: G 143 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7269 (mp0) REVERT: I 30 GLU cc_start: 0.8707 (OUTLIER) cc_final: 0.7547 (pm20) REVERT: M 215 MET cc_start: 0.7990 (mmt) cc_final: 0.7768 (mmt) REVERT: M 688 GLN cc_start: 0.8293 (OUTLIER) cc_final: 0.7074 (mm-40) REVERT: N 7 LEU cc_start: 0.7670 (OUTLIER) cc_final: 0.7382 (mm) REVERT: O 222 ARG cc_start: 0.7380 (OUTLIER) cc_final: 0.6993 (ttm-80) REVERT: P 224 VAL cc_start: 0.9438 (OUTLIER) cc_final: 0.9204 (p) REVERT: Q 308 TYR cc_start: 0.8940 (OUTLIER) cc_final: 0.7660 (p90) REVERT: X 94 ASP cc_start: 0.6617 (t70) cc_final: 0.6201 (t70) REVERT: X 129 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.7991 (pt0) REVERT: Z 49 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7431 (mt-10) REVERT: Z 71 PHE cc_start: 0.8339 (t80) cc_final: 0.7995 (t80) REVERT: b 20 ARG cc_start: 0.8611 (mtt180) cc_final: 0.8356 (mtt180) REVERT: b 93 LYS cc_start: 0.8735 (mttt) cc_final: 0.8237 (mppt) REVERT: d 17 THR cc_start: 0.7612 (OUTLIER) cc_final: 0.7240 (t) REVERT: e 83 ASP cc_start: 0.8622 (OUTLIER) cc_final: 0.7833 (t0) REVERT: g 96 VAL cc_start: 0.9155 (OUTLIER) cc_final: 0.8772 (t) REVERT: h 97 HIS cc_start: 0.7507 (OUTLIER) cc_final: 0.6967 (m170) REVERT: i 284 MET cc_start: 0.8923 (mmm) cc_final: 0.8638 (mmp) REVERT: k 91 GLN cc_start: 0.8310 (OUTLIER) cc_final: 0.7868 (pt0) REVERT: l 1 MET cc_start: 0.6723 (ppp) cc_final: 0.6311 (ppp) REVERT: l 71 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9047 (mt) REVERT: l 100 ILE cc_start: 0.9417 (OUTLIER) cc_final: 0.9031 (mp) REVERT: l 179 ASP cc_start: 0.8575 (m-30) cc_final: 0.8194 (m-30) REVERT: l 252 MET cc_start: 0.9417 (ttp) cc_final: 0.9062 (ttt) REVERT: l 340 PHE cc_start: 0.9179 (OUTLIER) cc_final: 0.8565 (m-80) REVERT: l 492 ILE cc_start: 0.8980 (OUTLIER) cc_final: 0.8732 (mp) REVERT: l 571 MET cc_start: 0.8689 (ttp) cc_final: 0.8437 (ttp) REVERT: m 3 MET cc_start: 0.5000 (mpp) cc_final: 0.3746 (mmt) REVERT: m 20 PHE cc_start: 0.8858 (OUTLIER) cc_final: 0.8458 (p90) REVERT: p 47 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7304 (ttm170) REVERT: p 48 PHE cc_start: 0.8415 (OUTLIER) cc_final: 0.7805 (t80) REVERT: r 176 PHE cc_start: 0.8549 (m-10) cc_final: 0.8292 (m-10) REVERT: r 256 TYR cc_start: 0.8211 (t80) cc_final: 0.7893 (t80) REVERT: s 73 ILE cc_start: 0.8202 (OUTLIER) cc_final: 0.7877 (mm) REVERT: s 105 MET cc_start: 0.8916 (mtp) cc_final: 0.8626 (mtp) REVERT: v 83 GLU cc_start: 0.8165 (mp0) cc_final: 0.7937 (mp0) REVERT: w 160 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.6961 (mp0) outliers start: 166 outliers final: 129 residues processed: 1245 average time/residue: 0.6867 time to fit residues: 1452.8026 Evaluate side-chains 1292 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 1138 time to evaluate : 5.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 119 LYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 91 ASP Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain M residue 688 GLN Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 120 THR Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 18 ASP Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain b residue 112 GLU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 84 LEU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain g residue 89 ASP Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 37 MET Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 63 LEU Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain k residue 91 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 317 ILE Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 492 ILE Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 583 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 66 VAL Chi-restraints excluded: chain m residue 71 THR Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 47 ARG Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 66 CYS Chi-restraints excluded: chain v residue 36 GLU Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 467 optimal weight: 1.9990 chunk 753 optimal weight: 10.0000 chunk 459 optimal weight: 5.9990 chunk 357 optimal weight: 0.0270 chunk 523 optimal weight: 4.9990 chunk 790 optimal weight: 3.9990 chunk 727 optimal weight: 5.9990 chunk 629 optimal weight: 4.9990 chunk 65 optimal weight: 3.9990 chunk 485 optimal weight: 7.9990 chunk 385 optimal weight: 5.9990 overall best weight: 3.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 HIS ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN r 192 ASN s 235 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8683 moved from start: 0.1154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 68515 Z= 0.319 Angle : 0.595 17.502 92656 Z= 0.298 Chirality : 0.044 0.250 10041 Planarity : 0.005 0.055 11571 Dihedral : 12.147 179.219 10391 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.39 % Favored : 95.55 % Rotamer: Outliers : 2.44 % Allowed : 15.51 % Favored : 82.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.09), residues: 8027 helix: 1.51 (0.08), residues: 4268 sheet: 0.12 (0.25), residues: 429 loop : -0.46 (0.11), residues: 3330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP u 86 HIS 0.008 0.001 HIS J 37 PHE 0.031 0.002 PHE i 292 TYR 0.023 0.002 TYR g 83 ARG 0.007 0.000 ARG J 221 ********************** 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 1307 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1135 time to evaluate : 5.843 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8290 (mm) REVERT: A 450 MET cc_start: 0.9095 (mtt) cc_final: 0.8774 (mtt) REVERT: F 75 LYS cc_start: 0.8314 (mptt) cc_final: 0.8072 (mmtt) REVERT: F 91 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7778 (tp) REVERT: G 105 MET cc_start: 0.6683 (mpp) cc_final: 0.6336 (mpp) REVERT: G 139 MET cc_start: 0.7626 (mmm) cc_final: 0.7077 (mmm) REVERT: G 143 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7301 (mp0) REVERT: I 30 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.7585 (pm20) REVERT: J 79 GLN cc_start: 0.8930 (OUTLIER) cc_final: 0.8469 (tp40) REVERT: M 158 ARG cc_start: 0.9147 (OUTLIER) cc_final: 0.8454 (ptt90) REVERT: M 688 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7039 (mm-40) REVERT: N 7 LEU cc_start: 0.7749 (OUTLIER) cc_final: 0.7448 (mm) REVERT: O 222 ARG cc_start: 0.7433 (OUTLIER) cc_final: 0.7021 (ttm-80) REVERT: P 224 VAL cc_start: 0.9447 (OUTLIER) cc_final: 0.9206 (p) REVERT: Q 308 TYR cc_start: 0.9018 (OUTLIER) cc_final: 0.7615 (p90) REVERT: X 94 ASP cc_start: 0.6651 (t70) cc_final: 0.6265 (t70) REVERT: X 129 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.8186 (pt0) REVERT: Z 49 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7497 (mt-10) REVERT: Z 71 PHE cc_start: 0.8419 (t80) cc_final: 0.8055 (t80) REVERT: b 93 LYS cc_start: 0.8756 (mttt) cc_final: 0.8251 (mppt) REVERT: d 17 THR cc_start: 0.7640 (OUTLIER) cc_final: 0.7263 (t) REVERT: d 108 GLU cc_start: 0.8329 (mt-10) cc_final: 0.7976 (mt-10) REVERT: e 83 ASP cc_start: 0.8745 (OUTLIER) cc_final: 0.7964 (t0) REVERT: h 97 HIS cc_start: 0.7691 (OUTLIER) cc_final: 0.7101 (m170) REVERT: k 91 GLN cc_start: 0.8390 (OUTLIER) cc_final: 0.7881 (pt0) REVERT: l 1 MET cc_start: 0.6667 (ppp) cc_final: 0.6418 (ppp) REVERT: l 71 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.9061 (mt) REVERT: l 100 ILE cc_start: 0.9458 (OUTLIER) cc_final: 0.9057 (mp) REVERT: l 252 MET cc_start: 0.9418 (ttp) cc_final: 0.9032 (ttt) REVERT: l 492 ILE cc_start: 0.9080 (OUTLIER) cc_final: 0.8837 (mp) REVERT: l 571 MET cc_start: 0.8703 (ttp) cc_final: 0.8429 (ttp) REVERT: m 3 MET cc_start: 0.4887 (mpp) cc_final: 0.3568 (mmt) REVERT: m 20 PHE cc_start: 0.8950 (OUTLIER) cc_final: 0.8561 (p90) REVERT: m 173 ARG cc_start: 0.8652 (ttp80) cc_final: 0.8281 (ttm110) REVERT: p 47 ARG cc_start: 0.7750 (OUTLIER) cc_final: 0.7247 (ttm170) REVERT: p 48 PHE cc_start: 0.8432 (OUTLIER) cc_final: 0.7769 (t80) REVERT: r 176 PHE cc_start: 0.8604 (m-10) cc_final: 0.8216 (m-10) REVERT: r 256 TYR cc_start: 0.8215 (t80) cc_final: 0.7860 (t80) REVERT: s 73 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7920 (mm) REVERT: w 160 GLU cc_start: 0.8550 (OUTLIER) cc_final: 0.7031 (mp0) outliers start: 172 outliers final: 127 residues processed: 1240 average time/residue: 0.6565 time to fit residues: 1373.9033 Evaluate side-chains 1276 residues out of total 7090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 1124 time to evaluate : 5.756 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 212 LEU Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 363 ILE Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 142 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 27 GLU Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 94 ILE Chi-restraints excluded: chain E residue 116 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 38 GLU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 98 LEU Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 ASP Chi-restraints excluded: chain J residue 325 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 74 ASN Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 606 THR Chi-restraints excluded: chain M residue 647 GLU Chi-restraints excluded: chain M residue 688 GLN Chi-restraints excluded: chain N residue 7 LEU Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 62 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 120 THR Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 134 VAL Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 182 ASN Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 222 ARG Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 224 VAL Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain V residue 72 LEU Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 121 THR Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 156 GLU Chi-restraints excluded: chain Y residue 46 GLN Chi-restraints excluded: chain Y residue 64 THR Chi-restraints excluded: chain Y residue 88 ASP Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Z residue 18 ASP Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 71 MET Chi-restraints excluded: chain a residue 151 LEU Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 169 GLU Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain d residue 164 LEU Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 47 ILE Chi-restraints excluded: chain h residue 97 HIS Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 343 LEU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 37 MET Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 90 VAL Chi-restraints excluded: chain k residue 91 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 100 ILE Chi-restraints excluded: chain l residue 293 ILE Chi-restraints excluded: chain l residue 317 ILE Chi-restraints excluded: chain l residue 393 ASP Chi-restraints excluded: chain l residue 481 THR Chi-restraints excluded: chain l residue 492 ILE Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 583 LEU Chi-restraints excluded: chain m residue 20 PHE Chi-restraints excluded: chain m residue 56 VAL Chi-restraints excluded: chain m residue 66 VAL Chi-restraints excluded: chain m residue 71 THR Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain n residue 33 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 47 ARG Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 171 VAL Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 55 THR Chi-restraints excluded: chain r residue 80 SER Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 251 THR Chi-restraints excluded: chain u residue 66 CYS Chi-restraints excluded: chain v residue 36 GLU Chi-restraints excluded: chain w residue 59 VAL Chi-restraints excluded: chain w residue 160 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 246 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 793 random chunks: chunk 499 optimal weight: 6.9990 chunk 670 optimal weight: 6.9990 chunk 192 optimal weight: 1.9990 chunk 580 optimal weight: 1.9990 chunk 92 optimal weight: 0.0870 chunk 174 optimal weight: 3.9990 chunk 630 optimal weight: 4.9990 chunk 263 optimal weight: 5.9990 chunk 647 optimal weight: 0.9980 chunk 79 optimal weight: 9.9990 chunk 116 optimal weight: 0.0970 overall best weight: 1.0360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 51 ASN ** M 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 192 ASN s 235 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.117574 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3008 r_free = 0.3008 target = 0.094410 restraints weight = 98399.273| |-----------------------------------------------------------------------------| r_work (start): 0.3025 rms_B_bonded: 1.44 r_work: 0.2885 rms_B_bonded: 2.16 restraints_weight: 0.5000 r_work: 0.2775 rms_B_bonded: 3.67 restraints_weight: 0.2500 r_work (final): 0.2775 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2717 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2717 r_free = 0.2717 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.63 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2717 r_free = 0.2717 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.71 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2717 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 moved from start: 0.1075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.107 68515 Z= 0.170 Angle : 0.526 12.971 92656 Z= 0.264 Chirality : 0.040 0.184 10041 Planarity : 0.004 0.061 11571 Dihedral : 11.740 179.074 10391 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.96 % Favored : 95.99 % Rotamer: Outliers : 2.10 % Allowed : 15.90 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.10), residues: 8027 helix: 1.69 (0.08), residues: 4249 sheet: 0.14 (0.25), residues: 429 loop : -0.36 (0.11), residues: 3349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 144 HIS 0.006 0.001 HIS J 37 PHE 0.029 0.001 PHE F 36 TYR 0.024 0.001 TYR l 422 ARG 0.007 0.000 ARG J 221 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 20728.88 seconds wall clock time: 362 minutes 1.23 seconds (21721.23 seconds total)