Starting phenix.real_space_refine on Tue Mar 19 07:10:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7m4y_23670/03_2024/7m4y_23670_updated.pdb" } resolution = 2.5 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= 0.009 sd= 0.071 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 95 atoms to isotropic. 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 Zn 1 6.06 5 P 4451 5.49 5 Mg 196 5.21 5 S 142 5.16 5 C 69553 2.51 5 N 25759 2.21 5 O 39712 1.98 5 F 3 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 GLU 47": "OE1" <-> "OE2" Residue "3 GLU 30": "OE1" <-> "OE2" Residue "C ASP 98": "OD1" <-> "OD2" Residue "C GLU 100": "OE1" <-> "OE2" Residue "C ASP 114": "OD1" <-> "OD2" Residue "C TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 180": "OE1" <-> "OE2" Residue "C GLU 199": "OE1" <-> "OE2" Residue "D GLU 55": "OE1" <-> "OE2" Residue "D GLU 58": "OE1" <-> "OE2" Residue "D GLU 82": "OE1" <-> "OE2" Residue "D ASP 111": "OD1" <-> "OD2" Residue "D ASP 184": "OD1" <-> "OD2" Residue "E PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 90": "OD1" <-> "OD2" Residue "E ASP 175": "OD1" <-> "OD2" Residue "F GLU 134": "OE1" <-> "OE2" Residue "G GLU 81": "OE1" <-> "OE2" Residue "G GLU 84": "OE1" <-> "OE2" Residue "G GLU 130": "OE1" <-> "OE2" Residue "G GLU 147": "OE1" <-> "OE2" Residue "G TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 167": "OE1" <-> "OE2" Residue "H GLU 58": "OE1" <-> "OE2" Residue "H GLU 60": "OE1" <-> "OE2" Residue "I GLU 10": "OE1" <-> "OE2" Residue "I ASP 71": "OD1" <-> "OD2" Residue "I GLU 79": "OE1" <-> "OE2" Residue "I GLU 86": "OE1" <-> "OE2" Residue "I GLU 129": "OE1" <-> "OE2" Residue "J ASP 12": "OD1" <-> "OD2" Residue "J GLU 45": "OE1" <-> "OE2" Residue "J ASP 56": "OD1" <-> "OD2" Residue "J ASP 80": "OD1" <-> "OD2" Residue "J GLU 109": "OE1" <-> "OE2" Residue "K GLU 138": "OE1" <-> "OE2" Residue "L PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 76": "OE1" <-> "OE2" Residue "L GLU 91": "OE1" <-> "OE2" Residue "L GLU 96": "OE1" <-> "OE2" Residue "M GLU 30": "OE1" <-> "OE2" Residue "M PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 12": "OE1" <-> "OE2" Residue "O GLU 22": "OE1" <-> "OE2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 115": "OE1" <-> "OE2" Residue "P TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 111": "OE1" <-> "OE2" Residue "Q TYR 2": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 16": "OE1" <-> "OE2" Residue "Q GLU 23": "OE1" <-> "OE2" Residue "Q TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 2": "OE1" <-> "OE2" Residue "R GLU 52": "OE1" <-> "OE2" Residue "S PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 41": "OE1" <-> "OE2" Residue "U ASP 14": "OD1" <-> "OD2" Residue "U GLU 27": "OE1" <-> "OE2" Residue "U ASP 94": "OD1" <-> "OD2" Residue "V PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 83": "OE1" <-> "OE2" Residue "W PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 60": "OD1" <-> "OD2" Residue "Y TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 24": "OE1" <-> "OE2" Residue "Z PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 10": "OD1" <-> "OD2" Residue "b ASP 118": "OD1" <-> "OD2" Residue "b ASP 206": "OD1" <-> "OD2" Residue "b ASP 221": "OD1" <-> "OD2" Residue "c GLU 31": "OE1" <-> "OE2" Residue "c GLU 41": "OE1" <-> "OE2" Residue "c GLU 82": "OE1" <-> "OE2" Residue "c GLU 90": "OE1" <-> "OE2" Residue "c GLU 152": "OE1" <-> "OE2" Residue "c TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 206": "OE1" <-> "OE2" Residue "d GLU 52": "OE1" <-> "OE2" Residue "d TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 80": "OE1" <-> "OE2" Residue "d GLU 90": "OE1" <-> "OE2" Residue "d GLU 97": "OE1" <-> "OE2" Residue "d TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 149": "OE1" <-> "OE2" Residue "d GLU 204": "OE1" <-> "OE2" Residue "e PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 54": "OE1" <-> "OE2" Residue "e ASP 145": "OD1" <-> "OD2" Residue "f TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 16": "OD1" <-> "OD2" Residue "f ASP 33": "OD1" <-> "OD2" Residue "f GLU 65": "OE1" <-> "OE2" Residue "f GLU 73": "OE1" <-> "OE2" Residue "f PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 48": "OE1" <-> "OE2" Residue "g PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 63": "OE1" <-> "OE2" Residue "g GLU 67": "OE1" <-> "OE2" Residue "g GLU 113": "OE1" <-> "OE2" Residue "g GLU 123": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "h GLU 125": "OE1" <-> "OE2" Residue "i TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 51": "OE1" <-> "OE2" Residue "i ASP 60": "OD1" <-> "OD2" Residue "j ASP 19": "OD1" <-> "OD2" Residue "j GLU 27": "OE1" <-> "OE2" Residue "j PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 97": "OD1" <-> "OD2" Residue "k GLU 17": "OE1" <-> "OE2" Residue "k GLU 93": "OE1" <-> "OE2" Residue "l PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 62": "OE1" <-> "OE2" Residue "l GLU 70": "OE1" <-> "OE2" Residue "m ASP 54": "OD1" <-> "OD2" Residue "m GLU 59": "OE1" <-> "OE2" Residue "m TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 26": "OE1" <-> "OE2" Residue "n GLU 40": "OE1" <-> "OE2" Residue "n PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 10": "OE1" <-> "OE2" Residue "o ASP 21": "OD1" <-> "OD2" Residue "o ASP 38": "OD1" <-> "OD2" Residue "o GLU 76": "OE1" <-> "OE2" Residue "p PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 52": "OE1" <-> "OE2" Residue "p ASP 73": "OD1" <-> "OD2" Residue "p PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 27": "OE1" <-> "OE2" Residue "q GLU 50": "OE1" <-> "OE2" Residue "r ASP 22": "OD1" <-> "OD2" Residue "r TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 64": "OE1" <-> "OE2" Residue "t TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 31": "OD1" <-> "OD2" Residue "u GLU 36": "OE1" <-> "OE2" Residue "u PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 39": "OE1" <-> "OE2" Residue "u TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 139817 Number of models: 1 Model: "" Number of chains: 80 Chain: "0" Number of atoms: 427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 427 Classifications: {'peptide': 51} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "1" Number of atoms: 363 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 363 Classifications: {'peptide': 44} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 42} Chain: "2" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 61} Chain: "3" Number of atoms: 295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 295 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "A" Number of atoms: 58566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2730, 58566 Classifications: {'RNA': 2730} Modifications used: {'rna2p': 3, 'rna2p_pur': 253, 'rna2p_pyr': 150, 'rna3p': 12, 'rna3p_pur': 1307, 'rna3p_pyr': 1005} Link IDs: {'rna2p': 405, 'rna3p': 2324} Chain breaks: 3 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 5 Chain: "B" Number of atoms: 2450 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 2450 Classifications: {'RNA': 115} Modifications used: {'rna2p_pur': 4, 'rna2p_pyr': 7, 'rna3p_pur': 56, 'rna3p_pyr': 48} Link IDs: {'rna2p': 10, 'rna3p': 104} Chain: "C" Number of atoms: 2111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2111 Classifications: {'peptide': 272} Link IDs: {'PTRANS': 16, 'TRANS': 255} Chain: "D" Number of atoms: 1572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1572 Classifications: {'peptide': 211} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 205} Chain: "E" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1516 Classifications: {'peptide': 200} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 193} Chain: "F" Number of atoms: 1370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1370 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 6, 'TRANS': 167} Chain: "G" Number of atoms: 1318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1318 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 8, 'TRANS': 165} Chain: "H" Number of atoms: 458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 458 Classifications: {'peptide': 60} Link IDs: {'PTRANS': 1, 'TRANS': 58} Chain: "I" Number of atoms: 1125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1125 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 133} Chain: "J" Number of atoms: 946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 946 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "K" Number of atoms: 1071 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1071 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 3, 'TRANS': 140} Chain: "L" Number of atoms: 1087 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1087 Classifications: {'peptide': 137} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 130} Chain: "M" Number of atoms: 942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 942 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} Chain: "N" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 857 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 112} Chain: "O" Number of atoms: 913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 913 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 5, 'TRANS': 110} Chain: "P" Number of atoms: 934 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 934 Classifications: {'peptide': 117} Link IDs: {'TRANS': 116} Chain: "Q" Number of atoms: 807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 807 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "R" Number of atoms: 826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 826 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 107} Chain: "S" Number of atoms: 710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 710 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 1, 'TRANS': 89} Chain: "T" Number of atoms: 766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 766 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "U" Number of atoms: 760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 760 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 4, 'TRANS': 92} Chain: "V" Number of atoms: 581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 581 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "W" Number of atoms: 632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 632 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "X" Number of atoms: 486 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 486 Classifications: {'peptide': 60} Link IDs: {'TRANS': 59} Chain: "Y" Number of atoms: 463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 463 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 56} Chain: "Z" Number of atoms: 447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 447 Classifications: {'peptide': 54} Link IDs: {'TRANS': 53} Chain: "a" Number of atoms: 32782 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1528, 32782 Classifications: {'RNA': 1528} Modifications used: {'5*END': 1, 'rna2p': 1, 'rna2p_pur': 111, 'rna2p_pyr': 91, 'rna3p': 8, 'rna3p_pur': 752, 'rna3p_pyr': 565} Link IDs: {'rna2p': 202, 'rna3p': 1325} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 6 Chain: "b" Number of atoms: 1769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1769 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "c" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1690 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain: "d" Number of atoms: 1631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1631 Classifications: {'peptide': 207} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 200} Chain: "e" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1129 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain: "f" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 867 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 2, 'TRANS': 101} Chain: "g" Number of atoms: 1073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1073 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 6, 'TRANS': 129} Chain breaks: 1 Chain: "h" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 985 Classifications: {'peptide': 130} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 125} Chain: "i" Number of atoms: 991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 991 Classifications: {'peptide': 126} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "j" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 801 Classifications: {'peptide': 100} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 94} Chain: "k" Number of atoms: 862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 862 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 109} Chain: "l" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 945 Classifications: {'peptide': 122} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 115} Chain: "m" Number of atoms: 903 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 903 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 5, 'TRANS': 109} Chain: "n" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 792 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "o" Number of atoms: 705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 705 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 86} Chain: "p" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 644 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 3, 'TRANS': 78} Chain: "q" Number of atoms: 621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 621 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 2, 'TRANS': 76} Chain: "r" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 426 Classifications: {'peptide': 52} Link IDs: {'PTRANS': 2, 'TRANS': 49} Chain: "s" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 646 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "t" Number of atoms: 663 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 663 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 1, 'TRANS': 84} Chain: "u" Number of atoms: 522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 522 Classifications: {'peptide': 63} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "v" Number of atoms: 1636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1636 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p': 2, 'rna2p_pur': 5, 'rna2p_pyr': 4, 'rna3p': 2, 'rna3p_pur': 34, 'rna3p_pyr': 30} Link IDs: {'rna2p': 10, 'rna3p': 66} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "w" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "3" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 218 Unusual residues: {' MG': 138, 'YQM': 2} Classifications: {'undetermined': 140} Link IDs: {None: 139} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 94 Unusual residues: {' MG': 54, 'YQM': 1} Classifications: {'undetermined': 55} Link IDs: {None: 54} Chain: "t" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "2" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A" Number of atoms: 707 Number of conformers: 1 Conformer: "" Number of residues, atoms: 707, 707 Classifications: {'water': 707} Link IDs: {None: 706} Chain: "B" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "C" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "D" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "E" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "K" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Z" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "a" Number of atoms: 283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 283, 283 Classifications: {'water': 283} Link IDs: {None: 282} Chain: "j" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "l" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "m" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "n" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "s" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "t" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 1382 SG CYS 3 11 46.631 130.657 137.651 1.00 16.26 S ATOM 1398 SG CYS 3 14 47.511 129.441 141.177 1.00 15.39 S ATOM 1503 SG CYS 3 27 46.189 126.963 138.628 1.00 15.24 S Time building chain proxies: 52.88, per 1000 atoms: 0.38 Number of scatterers: 139817 At special positions: 0 Unit cell: (227.264, 250.16, 274.752, 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 S 142 16.00 P 4451 15.00 Mg 196 11.99 F 3 9.00 O 39712 8.00 N 25759 7.00 C 69553 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 53.73 Conformation dependent library (CDL) restraints added in 7.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN 3 101 " pdb="ZN ZN 3 101 " - pdb=" ND1 HIS 3 33 " pdb="ZN ZN 3 101 " - pdb=" SG CYS 3 27 " pdb="ZN ZN 3 101 " - pdb=" SG CYS 3 14 " pdb="ZN ZN 3 101 " - pdb=" SG CYS 3 11 " Number of angles added : 3 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10102 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 174 helices and 69 sheets defined 39.9% alpha, 19.2% beta 1453 base pairs and 2146 stacking pairs defined. Time for finding SS restraints: 63.89 Creating SS restraints... Processing helix chain '0' and resid 22 through 27 Proline residue: 0 27 - end of helix Processing helix chain '1' and resid 8 through 16 Processing helix chain '1' and resid 17 through 25 removed outlier: 4.136A pdb=" N THR 1 24 " --> pdb=" O ALA 1 20 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N LYS 1 25 " --> pdb=" O ARG 1 21 " (cutoff:3.500A) Processing helix chain '1' and resid 26 through 38 Processing helix chain '2' and resid 7 through 14 Processing helix chain '2' and resid 36 through 44 removed outlier: 3.922A pdb=" N ARG 2 44 " --> pdb=" O ILE 2 40 " (cutoff:3.500A) Processing helix chain '2' and resid 50 through 62 removed outlier: 4.323A pdb=" N ALA 2 55 " --> pdb=" O VAL 2 51 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N SER 2 56 " --> pdb=" O SER 2 52 " (cutoff:3.500A) Proline residue: 2 62 - end of helix Processing helix chain 'C' and resid 10 through 15 removed outlier: 4.908A pdb=" N PHE C 15 " --> pdb=" O PRO C 11 " (cutoff:3.500A) Processing helix chain 'C' and resid 30 through 35 removed outlier: 3.842A pdb=" N VAL C 34 " --> pdb=" O TYR C 30 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N GLU C 35 " --> pdb=" O ALA C 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 30 through 35' Processing helix chain 'C' and resid 131 through 136 Proline residue: C 136 - end of helix Processing helix chain 'C' and resid 207 through 215 removed outlier: 3.793A pdb=" N ALA C 211 " --> pdb=" O LYS C 207 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG C 214 " --> pdb=" O ALA C 210 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY C 215 " --> pdb=" O ALA C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 226 removed outlier: 4.192A pdb=" N MET C 225 " --> pdb=" O ARG C 221 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ASN C 226 " --> pdb=" O GLY C 222 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 221 through 226' Processing helix chain 'C' and resid 260 through 268 removed outlier: 5.083A pdb=" N THR C 264 " --> pdb=" O ASN C 260 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LYS C 265 " --> pdb=" O LYS C 261 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N MET C 266 " --> pdb=" O ARG C 262 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE C 267 " --> pdb=" O THR C 263 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N ILE C 268 " --> pdb=" O THR C 264 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 260 through 268' Processing helix chain 'C' and resid 197 through 202 removed outlier: 4.197A pdb=" N ASN C 201 " --> pdb=" O GLN C 198 " (cutoff:3.500A) Processing helix chain 'D' and resid 57 through 62 removed outlier: 4.922A pdb=" N THR D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) Processing helix chain 'D' and resid 63 through 73 removed outlier: 3.655A pdb=" N ALA D 72 " --> pdb=" O HIS D 68 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 91 Processing helix chain 'D' and resid 123 through 128 Processing helix chain 'D' and resid 40 through 45 Processing helix chain 'E' and resid 23 through 39 removed outlier: 3.947A pdb=" N ARG E 39 " --> pdb=" O LEU E 35 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 52 removed outlier: 6.110A pdb=" N SER E 52 " --> pdb=" O ARG E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 96 through 115 Processing helix chain 'E' and resid 129 through 141 Processing helix chain 'E' and resid 153 through 164 removed outlier: 4.426A pdb=" N ASN E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N LEU E 163 " --> pdb=" O ALA E 159 " (cutoff:3.500A) Proline residue: E 164 - end of helix Processing helix chain 'E' and resid 175 through 182 removed outlier: 3.651A pdb=" N PHE E 182 " --> pdb=" O SER E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 188 through 199 Processing helix chain 'F' and resid 4 through 21 removed outlier: 4.363A pdb=" N TYR F 8 " --> pdb=" O LEU F 4 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N LYS F 13 " --> pdb=" O ASN F 9 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ALA F 14 " --> pdb=" O ASP F 10 " (cutoff:3.500A) Processing helix chain 'F' and resid 42 through 47 removed outlier: 4.463A pdb=" N ASP F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) Processing helix chain 'F' and resid 48 through 61 Processing helix chain 'F' and resid 93 through 111 removed outlier: 5.101A pdb=" N ILE F 108 " --> pdb=" O ILE F 104 " (cutoff:3.500A) Proline residue: F 109 - end of helix Processing helix chain 'F' and resid 162 through 174 Processing helix chain 'G' and resid 2 through 8 Proline residue: G 8 - end of helix Processing helix chain 'G' and resid 58 through 81 Processing helix chain 'G' and resid 137 through 153 removed outlier: 3.783A pdb=" N TYR G 151 " --> pdb=" O GLU G 147 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG G 152 " --> pdb=" O ILE G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 28 Processing helix chain 'H' and resid 29 through 34 Processing helix chain 'H' and resid 40 through 50 Processing helix chain 'H' and resid 51 through 59 removed outlier: 3.985A pdb=" N ALA H 59 " --> pdb=" O GLU H 55 " (cutoff:3.500A) Processing helix chain 'I' and resid 24 through 38 removed outlier: 3.953A pdb=" N GLU I 31 " --> pdb=" O ARG I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 72 Processing helix chain 'I' and resid 88 through 96 Processing helix chain 'I' and resid 97 through 110 removed outlier: 3.943A pdb=" N MET I 108 " --> pdb=" O ALA I 104 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU I 109 " --> pdb=" O VAL I 105 " (cutoff:3.500A) Proline residue: I 110 - end of helix Processing helix chain 'I' and resid 112 through 122 removed outlier: 4.182A pdb=" N LYS I 121 " --> pdb=" O ALA I 117 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N MET I 122 " --> pdb=" O MET I 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 108 removed outlier: 4.784A pdb=" N ARG J 107 " --> pdb=" O THR J 103 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N THR J 108 " --> pdb=" O ARG J 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 103 through 108' Processing helix chain 'J' and resid 111 through 118 Processing helix chain 'K' and resid 39 through 44 removed outlier: 3.712A pdb=" N ARG K 43 " --> pdb=" O GLY K 39 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N LYS K 44 " --> pdb=" O GLN K 40 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 39 through 44' Processing helix chain 'K' and resid 58 through 64 removed outlier: 3.585A pdb=" N LEU K 63 " --> pdb=" O ILE K 59 " (cutoff:3.500A) Proline residue: K 64 - end of helix Processing helix chain 'K' and resid 70 through 77 removed outlier: 3.850A pdb=" N LEU K 74 " --> pdb=" O SER K 70 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LYS K 75 " --> pdb=" O GLN K 71 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ALA K 77 " --> pdb=" O ALA K 73 " (cutoff:3.500A) Processing helix chain 'K' and resid 80 through 88 removed outlier: 4.040A pdb=" N LEU K 84 " --> pdb=" O ARG K 80 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N SER K 85 " --> pdb=" O LEU K 81 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS K 86 " --> pdb=" O SER K 82 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N VAL K 87 " --> pdb=" O GLU K 83 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N GLU K 88 " --> pdb=" O LEU K 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 80 through 88' Processing helix chain 'K' and resid 93 through 101 Processing helix chain 'K' and resid 130 through 141 Processing helix chain 'L' and resid 43 through 59 Processing helix chain 'L' and resid 110 through 126 removed outlier: 3.712A pdb=" N ALA L 123 " --> pdb=" O ALA L 119 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS L 124 " --> pdb=" O LEU L 120 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU L 125 " --> pdb=" O ALA L 121 " (cutoff:3.500A) Proline residue: L 126 - end of helix Processing helix chain 'M' and resid 13 through 32 Processing helix chain 'M' and resid 38 through 57 removed outlier: 3.790A pdb=" N ARG M 45 " --> pdb=" O ALA M 41 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ARG M 46 " --> pdb=" O LYS M 42 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N VAL M 47 " --> pdb=" O GLU M 43 " (cutoff:3.500A) Proline residue: M 50 - end of helix removed outlier: 4.392A pdb=" N ASN M 57 " --> pdb=" O THR M 53 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 71 Processing helix chain 'M' and resid 72 through 88 removed outlier: 3.912A pdb=" N LEU M 83 " --> pdb=" O LEU M 79 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N GLY M 84 " --> pdb=" O PHE M 80 " (cutoff:3.500A) Proline residue: M 85 - end of helix Processing helix chain 'N' and resid 3 through 23 removed outlier: 4.558A pdb=" N SER N 14 " --> pdb=" O ARG N 10 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N THR N 15 " --> pdb=" O ARG N 11 " (cutoff:3.500A) Processing helix chain 'N' and resid 66 through 85 Processing helix chain 'N' and resid 100 through 113 Processing helix chain 'O' and resid 5 through 16 removed outlier: 4.046A pdb=" N GLN O 15 " --> pdb=" O ILE O 11 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU O 16 " --> pdb=" O GLU O 12 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 107 removed outlier: 4.905A pdb=" N ARG O 104 " --> pdb=" O LEU O 100 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ASP O 105 " --> pdb=" O TYR O 101 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU O 106 " --> pdb=" O TYR O 102 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N SER O 107 " --> pdb=" O LEU O 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 100 through 107' Processing helix chain 'P' and resid 6 through 22 removed outlier: 3.517A pdb=" N LYS P 22 " --> pdb=" O LEU P 18 " (cutoff:3.500A) Processing helix chain 'P' and resid 26 through 31 removed outlier: 3.763A pdb=" N ARG P 30 " --> pdb=" O GLY P 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 37 removed outlier: 3.672A pdb=" N GLN P 37 " --> pdb=" O ARG P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 39 through 73 removed outlier: 3.961A pdb=" N ARG P 51 " --> pdb=" O TYR P 47 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N LYS P 54 " --> pdb=" O ARG P 50 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG P 55 " --> pdb=" O ARG P 51 " (cutoff:3.500A) Processing helix chain 'P' and resid 75 through 87 Processing helix chain 'P' and resid 91 through 102 Processing helix chain 'P' and resid 103 through 118 Processing helix chain 'R' and resid 13 through 25 removed outlier: 3.899A pdb=" N LEU R 19 " --> pdb=" O GLN R 15 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N VAL R 20 " --> pdb=" O LYS R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 39 Processing helix chain 'R' and resid 41 through 61 removed outlier: 4.221A pdb=" N VAL R 45 " --> pdb=" O LYS R 41 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU R 46 " --> pdb=" O LYS R 42 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 70 removed outlier: 4.068A pdb=" N LEU R 69 " --> pdb=" O ASP R 65 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N LYS R 70 " --> pdb=" O VAL R 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 65 through 70' Processing helix chain 'S' and resid 2 through 10 removed outlier: 4.352A pdb=" N LEU S 10 " --> pdb=" O ILE S 6 " (cutoff:3.500A) Processing helix chain 'S' and resid 16 through 26 Processing helix chain 'S' and resid 38 through 50 Processing helix chain 'T' and resid 64 through 69 removed outlier: 4.295A pdb=" N VAL T 68 " --> pdb=" O HIS T 64 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N ALA T 69 " --> pdb=" O ILE T 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 64 through 69' Processing helix chain 'U' and resid 12 through 17 removed outlier: 5.013A pdb=" N GLY U 17 " --> pdb=" O GLU U 13 " (cutoff:3.500A) Processing helix chain 'U' and resid 18 through 28 removed outlier: 3.618A pdb=" N GLU U 27 " --> pdb=" O ARG U 23 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SER U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 47 through 58 removed outlier: 3.790A pdb=" N SER U 57 " --> pdb=" O LYS U 53 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N ASN U 58 " --> pdb=" O ALA U 54 " (cutoff:3.500A) Processing helix chain 'W' and resid 52 through 63 Processing helix chain 'W' and resid 64 through 75 Processing helix chain 'X' and resid 2 through 10 removed outlier: 3.704A pdb=" N GLU X 8 " --> pdb=" O LYS X 4 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS X 9 " --> pdb=" O ASP X 5 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N SER X 10 " --> pdb=" O LEU X 6 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 35 Processing helix chain 'X' and resid 40 through 61 removed outlier: 4.182A pdb=" N GLN X 44 " --> pdb=" O SER X 40 " (cutoff:3.500A) Processing helix chain 'Y' and resid 16 through 27 Processing helix chain 'Y' and resid 40 through 51 removed outlier: 3.581A pdb=" N MET Y 46 " --> pdb=" O SER Y 42 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 19 removed outlier: 4.900A pdb=" N HIS Z 19 " --> pdb=" O MET Z 15 " (cutoff:3.500A) Processing helix chain 'b' and resid 8 through 15 Processing helix chain 'b' and resid 29 through 34 removed outlier: 4.150A pdb=" N PHE b 34 " --> pdb=" O ARG b 30 " (cutoff:3.500A) Processing helix chain 'b' and resid 44 through 66 Proline residue: b 50 - end of helix Processing helix chain 'b' and resid 75 through 90 removed outlier: 4.977A pdb=" N ASN b 80 " --> pdb=" O ARG b 76 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N ILE b 81 " --> pdb=" O ALA b 77 " (cutoff:3.500A) Processing helix chain 'b' and resid 105 through 126 removed outlier: 3.871A pdb=" N LEU b 109 " --> pdb=" O ASN b 105 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLN b 111 " --> pdb=" O LYS b 107 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER b 112 " --> pdb=" O THR b 108 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN b 124 " --> pdb=" O GLN b 120 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLY b 126 " --> pdb=" O GLN b 122 " (cutoff:3.500A) Processing helix chain 'b' and resid 127 through 132 removed outlier: 4.065A pdb=" N LEU b 131 " --> pdb=" O THR b 127 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N THR b 132 " --> pdb=" O PHE b 128 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 127 through 132' Processing helix chain 'b' and resid 133 through 150 Processing helix chain 'b' and resid 167 through 172 Processing helix chain 'b' and resid 173 through 182 Processing helix chain 'b' and resid 208 through 227 removed outlier: 4.562A pdb=" N LYS b 227 " --> pdb=" O ILE b 223 " (cutoff:3.500A) Processing helix chain 'b' and resid 151 through 156 removed outlier: 4.120A pdb=" N LYS b 154 " --> pdb=" O GLY b 151 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ASN b 155 " --> pdb=" O GLY b 152 " (cutoff:3.500A) Processing helix chain 'c' and resid 6 through 12 removed outlier: 3.835A pdb=" N ARG c 11 " --> pdb=" O PRO c 7 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 48 removed outlier: 5.199A pdb=" N ALA c 30 " --> pdb=" O PRO c 26 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLU c 31 " --> pdb=" O LYS c 27 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LYS c 48 " --> pdb=" O THR c 44 " (cutoff:3.500A) Processing helix chain 'c' and resid 72 through 78 removed outlier: 3.738A pdb=" N VAL c 76 " --> pdb=" O ARG c 72 " (cutoff:3.500A) Processing helix chain 'c' and resid 81 through 96 removed outlier: 3.888A pdb=" N GLU c 85 " --> pdb=" O GLY c 81 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY c 96 " --> pdb=" O THR c 92 " (cutoff:3.500A) Processing helix chain 'c' and resid 108 through 113 removed outlier: 4.027A pdb=" N ASP c 112 " --> pdb=" O ARG c 108 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N ALA c 113 " --> pdb=" O PRO c 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 108 through 113' Processing helix chain 'c' and resid 114 through 127 Processing helix chain 'c' and resid 129 through 145 Processing helix chain 'c' and resid 210 through 215 removed outlier: 4.126A pdb=" N VAL c 214 " --> pdb=" O GLY c 210 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET c 215 " --> pdb=" O MET c 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 210 through 215' Processing helix chain 'd' and resid 7 through 16 removed outlier: 4.288A pdb=" N LEU d 11 " --> pdb=" O PRO d 7 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER d 12 " --> pdb=" O LYS d 8 " (cutoff:3.500A) Processing helix chain 'd' and resid 27 through 33 Processing helix chain 'd' and resid 51 through 68 removed outlier: 3.783A pdb=" N TYR d 67 " --> pdb=" O VAL d 63 " (cutoff:3.500A) Processing helix chain 'd' and resid 70 through 85 removed outlier: 5.073A pdb=" N LYS d 85 " --> pdb=" O ALA d 81 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 99 Processing helix chain 'd' and resid 100 through 108 Processing helix chain 'd' and resid 112 through 123 Processing helix chain 'd' and resid 148 through 153 removed outlier: 5.272A pdb=" N GLN d 153 " --> pdb=" O GLU d 149 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 168 removed outlier: 4.102A pdb=" N GLY d 168 " --> pdb=" O ALA d 164 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 194 removed outlier: 3.610A pdb=" N LEU d 193 " --> pdb=" O ASP d 189 " (cutoff:3.500A) Proline residue: d 194 - end of helix No H-bonds generated for 'chain 'd' and resid 189 through 194' Processing helix chain 'd' and resid 198 through 208 removed outlier: 4.241A pdb=" N ILE d 202 " --> pdb=" O ASN d 198 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 4.190A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 107 through 118 removed outlier: 3.553A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 146 Processing helix chain 'e' and resid 148 through 157 Processing helix chain 'e' and resid 159 through 164 Processing helix chain 'f' and resid 11 through 19 removed outlier: 3.672A pdb=" N SER f 15 " --> pdb=" O HIS f 11 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N ASP f 16 " --> pdb=" O PRO f 12 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL f 18 " --> pdb=" O GLN f 14 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N VAL f 19 " --> pdb=" O SER f 15 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 11 through 19' Processing helix chain 'f' and resid 20 through 33 Processing helix chain 'f' and resid 67 through 81 Processing helix chain 'g' and resid 20 through 32 removed outlier: 5.488A pdb=" N GLN g 32 " --> pdb=" O ASN g 28 " (cutoff:3.500A) Processing helix chain 'g' and resid 35 through 55 Processing helix chain 'g' and resid 57 through 70 Processing helix chain 'g' and resid 92 through 112 removed outlier: 3.849A pdb=" N THR g 97 " --> pdb=" O PRO g 93 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL g 105 " --> pdb=" O MET g 101 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N SER g 112 " --> pdb=" O ALA g 108 " (cutoff:3.500A) Processing helix chain 'g' and resid 115 through 130 Processing helix chain 'g' and resid 132 through 148 removed outlier: 3.545A pdb=" N GLU g 146 " --> pdb=" O HIS g 142 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ALA g 147 " --> pdb=" O ARG g 143 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN g 148 " --> pdb=" O MET g 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 21 Processing helix chain 'h' and resid 30 through 44 Processing helix chain 'h' and resid 113 through 121 Processing helix chain 'i' and resid 32 through 38 removed outlier: 4.404A pdb=" N GLY i 38 " --> pdb=" O GLU i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 39 through 54 Proline residue: i 49 - end of helix Processing helix chain 'i' and resid 69 through 89 Processing helix chain 'i' and resid 90 through 100 Proline residue: i 94 - end of helix Processing helix chain 'j' and resid 14 through 33 Processing helix chain 'j' and resid 80 through 90 removed outlier: 4.093A pdb=" N VAL j 84 " --> pdb=" O THR j 80 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP j 85 " --> pdb=" O ASP j 81 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 3.862A pdb=" N GLY k 50 " --> pdb=" O SER k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 59 removed outlier: 4.901A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N THR k 58 " --> pdb=" O SER k 54 " (cutoff:3.500A) Proline residue: k 59 - end of helix No H-bonds generated for 'chain 'k' and resid 53 through 59' Processing helix chain 'k' and resid 60 through 75 removed outlier: 4.279A pdb=" N ASP k 75 " --> pdb=" O LYS k 71 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 3.734A pdb=" N VAL k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 3 through 11 Processing helix chain 'l' and resid 113 through 118 removed outlier: 4.563A pdb=" N TYR l 117 " --> pdb=" O SER l 113 " (cutoff:3.500A) Processing helix chain 'm' and resid 14 through 22 removed outlier: 4.125A pdb=" N THR m 20 " --> pdb=" O VAL m 16 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR m 21 " --> pdb=" O ILE m 17 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ILE m 22 " --> pdb=" O SER m 18 " (cutoff:3.500A) Processing helix chain 'm' and resid 26 through 38 Processing helix chain 'm' and resid 44 through 49 removed outlier: 3.724A pdb=" N LEU m 48 " --> pdb=" O LYS m 44 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ASP m 49 " --> pdb=" O ILE m 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 44 through 49' Processing helix chain 'm' and resid 50 through 64 removed outlier: 4.030A pdb=" N LYS m 62 " --> pdb=" O ALA m 58 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N VAL m 63 " --> pdb=" O GLU m 59 " (cutoff:3.500A) Proline residue: m 64 - end of helix Processing helix chain 'm' and resid 66 through 84 Processing helix chain 'm' and resid 85 through 94 Processing helix chain 'm' and resid 106 through 111 Processing helix chain 'n' and resid 3 through 33 removed outlier: 3.504A pdb=" N ILE n 7 " --> pdb=" O LYS n 3 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N ALA n 22 " --> pdb=" O ALA n 18 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N LYS n 23 " --> pdb=" O LYS n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 51 Processing helix chain 'n' and resid 80 through 91 removed outlier: 3.600A pdb=" N ASP n 86 " --> pdb=" O ASN n 82 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLY n 91 " --> pdb=" O THR n 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 4 through 16 Processing helix chain 'o' and resid 24 through 44 removed outlier: 4.304A pdb=" N GLY o 41 " --> pdb=" O ASN o 37 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N HIS o 42 " --> pdb=" O ASP o 38 " (cutoff:3.500A) Processing helix chain 'o' and resid 49 through 74 removed outlier: 3.617A pdb=" N ARG o 53 " --> pdb=" O ASP o 49 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG o 54 " --> pdb=" O HIS o 50 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N GLY o 55 " --> pdb=" O HIS o 51 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 86 Processing helix chain 'p' and resid 71 through 82 Processing helix chain 'p' and resid 86 through 100 Processing helix chain 'r' and resid 25 through 34 removed outlier: 3.917A pdb=" N GLN r 31 " --> pdb=" O ASP r 27 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N TYR r 32 " --> pdb=" O THR r 28 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ILE r 33 " --> pdb=" O LEU r 29 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N THR r 34 " --> pdb=" O LYS r 30 " (cutoff:3.500A) Processing helix chain 'r' and resid 41 through 46 removed outlier: 3.686A pdb=" N THR r 45 " --> pdb=" O PRO r 41 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 66 Processing helix chain 's' and resid 12 through 26 removed outlier: 3.528A pdb=" N LYS s 18 " --> pdb=" O HIS s 14 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASN s 26 " --> pdb=" O ALA s 22 " (cutoff:3.500A) Processing helix chain 's' and resid 70 through 76 removed outlier: 4.423A pdb=" N PHE s 74 " --> pdb=" O LYS s 70 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ALA s 75 " --> pdb=" O LEU s 71 " (cutoff:3.500A) Proline residue: s 76 - end of helix No H-bonds generated for 'chain 's' and resid 70 through 76' Processing helix chain 't' and resid 4 through 42 removed outlier: 3.616A pdb=" N LEU t 24 " --> pdb=" O HIS t 20 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY t 42 " --> pdb=" O ALA t 38 " (cutoff:3.500A) Processing helix chain 't' and resid 43 through 65 Proline residue: t 56 - end of helix Processing helix chain 't' and resid 68 through 87 removed outlier: 3.774A pdb=" N LEU t 86 " --> pdb=" O GLN t 82 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA t 87 " --> pdb=" O VAL t 83 " (cutoff:3.500A) Processing helix chain 'u' and resid 11 through 27 Processing helix chain 'u' and resid 28 through 37 removed outlier: 4.991A pdb=" N PHE u 37 " --> pdb=" O ARG u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 40 through 64 Processing sheet with id= 1, first strand: chain '0' and resid 15 through 21 removed outlier: 6.175A pdb=" N TYR 0 15 " --> pdb=" O SER 0 9 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ILE 0 44 " --> pdb=" O SER 0 10 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N MET 0 30 " --> pdb=" O GLU 0 47 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '2' and resid 21 through 24 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain '3' and resid 1 through 4 removed outlier: 6.608A pdb=" N HIS 3 33 " --> pdb=" O CYS 3 27 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N CYS 3 27 " --> pdb=" O HIS 3 33 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N ILE 3 23 " --> pdb=" O GLN 3 37 " (cutoff:3.500A) removed outlier: 8.115A pdb=" N SER 3 13 " --> pdb=" O SER 3 28 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'C' and resid 3 through 6 removed outlier: 5.131A pdb=" N VAL C 16 " --> pdb=" O CYS C 6 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 80 through 83 removed outlier: 3.885A pdb=" N ARG C 80 " --> pdb=" O LEU C 93 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N LEU C 93 " --> pdb=" O GLU C 79 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ASP C 114 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N GLY C 127 " --> pdb=" O LYS C 115 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLN C 117 " --> pdb=" O GLY C 127 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 162 through 165 removed outlier: 6.749A pdb=" N ILE C 173 " --> pdb=" O LEU C 165 " (cutoff:3.500A) removed outlier: 9.090A pdb=" N SER C 170 " --> pdb=" O VAL C 186 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLU C 180 " --> pdb=" O LEU C 176 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 90 through 96 removed outlier: 5.267A pdb=" N HIS C 90 " --> pdb=" O ALA C 106 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU C 100 " --> pdb=" O TYR C 96 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 12 through 17 removed outlier: 4.182A pdb=" N VAL D 21 " --> pdb=" O THR D 17 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N VAL D 27 " --> pdb=" O CYS D 10 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLY D 202 " --> pdb=" O LYS D 9 " (cutoff:3.500A) removed outlier: 13.593A pdb=" N GLY D 201 " --> pdb=" O LYS D 117 " (cutoff:3.500A) removed outlier: 11.782A pdb=" N LYS D 117 " --> pdb=" O GLY D 201 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N ASP D 203 " --> pdb=" O GLN D 115 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N GLN D 115 " --> pdb=" O ASP D 203 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLU D 171 " --> pdb=" O SER D 116 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 80 through 84 removed outlier: 6.866A pdb=" N GLN D 50 " --> pdb=" O THR D 36 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N GLY D 97 " --> pdb=" O ILE D 35 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 182 through 185 Processing sheet with id= 11, first strand: chain 'D' and resid 25 through 29 No H-bonds generated for sheet with id= 11 Processing sheet with id= 12, first strand: chain 'E' and resid 1 through 5 removed outlier: 4.592A pdb=" N SER E 9 " --> pdb=" O THR E 5 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'E' and resid 43 through 46 removed outlier: 6.927A pdb=" N ARG E 43 " --> pdb=" O PRO E 88 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ALA E 86 " --> pdb=" O HIS E 45 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 116 through 119 removed outlier: 3.810A pdb=" N LYS E 184 " --> pdb=" O ARG E 144 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'F' and resid 65 through 69 removed outlier: 5.284A pdb=" N ILE F 85 " --> pdb=" O VAL F 40 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLY F 39 " --> pdb=" O GLY F 151 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N GLY F 151 " --> pdb=" O GLY F 39 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 16 through 19 Processing sheet with id= 17, first strand: chain 'G' and resid 41 through 45 Processing sheet with id= 18, first strand: chain 'G' and resid 82 through 89 removed outlier: 6.182A pdb=" N LEU G 133 " --> pdb=" O ARG G 85 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N THR G 129 " --> pdb=" O LEU G 89 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'G' and resid 94 through 98 Processing sheet with id= 20, first strand: chain 'H' and resid 15 through 20 removed outlier: 6.943A pdb=" N ASP H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N LYS H 35 " --> pdb=" O LEU H 6 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'I' and resid 74 through 78 removed outlier: 4.487A pdb=" N GLY I 83 " --> pdb=" O THR I 78 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 6 through 9 removed outlier: 4.102A pdb=" N THR J 6 " --> pdb=" O CYS J 21 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N LYS J 40 " --> pdb=" O ILE J 22 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ASP J 37 " --> pdb=" O VAL J 62 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ASP J 56 " --> pdb=" O VAL J 43 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN J 59 " --> pdb=" O LEU J 87 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N ASP J 81 " --> pdb=" O LYS J 66 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LYS J 66 " --> pdb=" O ASP J 81 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'J' and resid 68 through 71 removed outlier: 3.949A pdb=" N SER J 75 " --> pdb=" O ARG J 71 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'L' and resid 39 through 42 Processing sheet with id= 25, first strand: chain 'L' and resid 63 through 67 removed outlier: 6.041A pdb=" N LEU L 103 " --> pdb=" O ARG L 67 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR L 104 " --> pdb=" O ILE L 34 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE L 32 " --> pdb=" O ILE L 106 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N SER L 31 " --> pdb=" O ARG L 134 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 33 through 37 removed outlier: 4.835A pdb=" N ARG M 103 " --> pdb=" O ALA M 107 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N GLY M 101 " --> pdb=" O PRO M 109 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N ALA M 111 " --> pdb=" O LYS M 99 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LYS M 99 " --> pdb=" O ALA M 111 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N VAL M 113 " --> pdb=" O VAL M 97 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N VAL M 97 " --> pdb=" O VAL M 113 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N LEU M 115 " --> pdb=" O LEU M 95 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU M 95 " --> pdb=" O LEU M 115 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 50 through 53 removed outlier: 3.793A pdb=" N ALA N 50 " --> pdb=" O VAL N 40 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL N 29 " --> pdb=" O ASP N 92 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'O' and resid 41 through 48 removed outlier: 6.643A pdb=" N THR O 28 " --> pdb=" O LYS O 90 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS O 86 " --> pdb=" O GLN O 32 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 52 through 56 removed outlier: 3.968A pdb=" N ALA O 52 " --> pdb=" O THR O 63 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ARG O 56 " --> pdb=" O ASN O 59 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N SER O 60 " --> pdb=" O THR O 79 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'Q' and resid 11 through 15 removed outlier: 4.138A pdb=" N MET Q 40 " --> pdb=" O VAL Q 4 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N LEU Q 39 " --> pdb=" O GLY Q 50 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'Q' and resid 17 through 22 removed outlier: 3.922A pdb=" N GLU Q 18 " --> pdb=" O ILE Q 98 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N GLU Q 95 " --> pdb=" O ILE Q 64 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N THR Q 60 " --> pdb=" O THR Q 99 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ALA Q 31 " --> pdb=" O VAL Q 63 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'Q' and resid 57 through 60 Processing sheet with id= 33, first strand: chain 'Q' and resid 65 through 69 removed outlier: 3.836A pdb=" N GLY Q 65 " --> pdb=" O GLU Q 95 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLN Q 91 " --> pdb=" O HIS Q 69 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'R' and resid 2 through 8 Processing sheet with id= 35, first strand: chain 'S' and resid 11 through 14 removed outlier: 4.068A pdb=" N LYS S 80 " --> pdb=" O VAL S 33 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N LYS S 65 " --> pdb=" O ARG S 76 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ASP S 78 " --> pdb=" O LYS S 63 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N LYS S 63 " --> pdb=" O ASP S 78 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N LYS S 80 " --> pdb=" O ILE S 61 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N ILE S 61 " --> pdb=" O LYS S 80 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ALA S 82 " --> pdb=" O THR S 59 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N THR S 59 " --> pdb=" O ALA S 82 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N VAL S 84 " --> pdb=" O VAL S 57 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL S 57 " --> pdb=" O VAL S 84 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'T' and resid 38 through 44 removed outlier: 5.634A pdb=" N ASN T 38 " --> pdb=" O ALA T 61 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'T' and resid 80 through 83 removed outlier: 7.362A pdb=" N ARG T 80 " --> pdb=" O LYS T 95 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'U' and resid 4 through 7 Processing sheet with id= 39, first strand: chain 'U' and resid 41 through 46 removed outlier: 3.666A pdb=" N ALA U 93 " --> pdb=" O PRO U 31 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'U' and resid 82 through 85 removed outlier: 6.626A pdb=" N GLN U 82 " --> pdb=" O MET U 91 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N THR U 89 " --> pdb=" O HIS U 84 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'V' and resid 45 through 48 removed outlier: 6.034A pdb=" N VAL V 82 " --> pdb=" O GLY V 48 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'V' and resid 51 through 54 removed outlier: 4.533A pdb=" N THR V 58 " --> pdb=" O GLY V 54 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'W' and resid 12 through 19 removed outlier: 4.312A pdb=" N ASN W 23 " --> pdb=" O SER W 19 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Y' and resid 32 through 38 removed outlier: 4.279A pdb=" N HIS Y 33 " --> pdb=" O GLN Y 8 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N MET Y 53 " --> pdb=" O THR Y 9 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'Z' and resid 28 through 31 removed outlier: 3.896A pdb=" N GLU Z 35 " --> pdb=" O ASP Z 30 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'b' and resid 92 through 95 Processing sheet with id= 47, first strand: chain 'c' and resid 54 through 59 removed outlier: 3.862A pdb=" N ASN c 54 " --> pdb=" O SER c 69 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'c' and resid 164 through 169 removed outlier: 6.796A pdb=" N ASP c 181 " --> pdb=" O ARG c 204 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'd' and resid 143 through 146 removed outlier: 3.876A pdb=" N ASP d 143 " --> pdb=" O PHE d 184 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'e' and resid 10 through 15 removed outlier: 6.854A pdb=" N LEU e 35 " --> pdb=" O VAL e 15 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'e' and resid 83 through 87 removed outlier: 3.931A pdb=" N ALA e 98 " --> pdb=" O ASN e 121 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N ASN e 121 " --> pdb=" O ALA e 98 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'e' and resid 32 through 40 removed outlier: 6.506A pdb=" N ARG e 44 " --> pdb=" O ASP e 40 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'f' and resid 38 through 42 removed outlier: 6.123A pdb=" N TYR f 59 " --> pdb=" O TRP f 42 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N HIS f 3 " --> pdb=" O ARG f 92 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ARG f 86 " --> pdb=" O LEU f 9 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'f' and resid 43 through 47 removed outlier: 3.721A pdb=" N GLY f 43 " --> pdb=" O TYR f 59 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'h' and resid 23 through 29 removed outlier: 6.372A pdb=" N GLN h 23 " --> pdb=" O LEU h 64 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N SER h 58 " --> pdb=" O SER h 29 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN h 48 " --> pdb=" O THR h 63 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'h' and resid 75 through 78 removed outlier: 4.766A pdb=" N MET h 75 " --> pdb=" O SER h 131 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA h 128 " --> pdb=" O ILE h 104 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ILE h 104 " --> pdb=" O ILE h 127 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'i' and resid 3 through 9 Processing sheet with id= 58, first strand: chain 'i' and resid 24 through 28 removed outlier: 3.924A pdb=" N LYS i 25 " --> pdb=" O TYR i 59 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'j' and resid 35 through 38 Processing sheet with id= 60, first strand: chain 'j' and resid 39 through 42 removed outlier: 4.948A pdb=" N LYS j 71 " --> pdb=" O MET j 42 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'j' and resid 44 through 53 removed outlier: 8.315A pdb=" N ALA j 61 " --> pdb=" O THR j 53 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'k' and resid 28 through 35 removed outlier: 3.737A pdb=" N ASN k 28 " --> pdb=" O SER k 25 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLY k 18 " --> pdb=" O ASN k 80 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'l' and resid 29 through 32 removed outlier: 5.225A pdb=" N LEU l 81 " --> pdb=" O VAL l 98 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'l' and resid 36 through 41 removed outlier: 4.915A pdb=" N LYS l 51 " --> pdb=" O ILE l 67 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'p' and resid 34 through 37 removed outlier: 3.679A pdb=" N GLY p 55 " --> pdb=" O ILE p 37 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'q' and resid 8 through 12 removed outlier: 6.947A pdb=" N THR q 61 " --> pdb=" O VAL q 77 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'q' and resid 20 through 31 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'q' and resid 57 through 60 removed outlier: 7.908A pdb=" N GLY q 57 " --> pdb=" O ALA q 83 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA q 83 " --> pdb=" O GLY q 57 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU q 81 " --> pdb=" O VAL q 59 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 's' and resid 30 through 34 removed outlier: 4.375A pdb=" N LEU s 47 " --> pdb=" O VAL s 62 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N ASN s 56 " --> pdb=" O ASN s 53 " (cutoff:3.500A) 1864 hydrogen bonds defined for protein. 5499 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3636 hydrogen bonds 5704 hydrogen bond angles 0 basepair planarities 1453 basepair parallelities 2146 stacking parallelities Total time for adding SS restraints: 297.36 Time building geometry restraints manager: 58.31 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.05 - 1.20: 8 1.20 - 1.36: 36303 1.36 - 1.51: 72797 1.51 - 1.66: 41232 1.66 - 1.82: 254 Bond restraints: 150594 Sorted by residual: bond pdb=" C14 YQM A3201 " pdb=" C15 YQM A3201 " ideal model delta sigma weight residual 1.035 1.575 -0.540 2.00e-02 2.50e+03 7.29e+02 bond pdb=" C14 YQM A3202 " pdb=" C15 YQM A3202 " ideal model delta sigma weight residual 1.035 1.570 -0.535 2.00e-02 2.50e+03 7.15e+02 bond pdb=" C14 YQM a1601 " pdb=" C15 YQM a1601 " ideal model delta sigma weight residual 1.035 1.562 -0.527 2.00e-02 2.50e+03 6.94e+02 bond pdb=" C08 YQM A3201 " pdb=" C09 YQM A3201 " ideal model delta sigma weight residual 1.951 1.551 0.400 2.00e-02 2.50e+03 4.01e+02 bond pdb=" C08 YQM A3202 " pdb=" C09 YQM A3202 " ideal model delta sigma weight residual 1.951 1.553 0.398 2.00e-02 2.50e+03 3.96e+02 ... (remaining 150589 not shown) Histogram of bond angle deviations from ideal: 79.63 - 92.93: 2 92.93 - 106.24: 26005 106.24 - 119.54: 132114 119.54 - 132.84: 67205 132.84 - 146.15: 62 Bond angle restraints: 225388 Sorted by residual: angle pdb=" N PRO g 71 " pdb=" CD PRO g 71 " pdb=" CG PRO g 71 " ideal model delta sigma weight residual 103.20 79.63 23.57 1.50e+00 4.44e-01 2.47e+02 angle pdb=" CB GLU b 138 " pdb=" CG GLU b 138 " pdb=" CD GLU b 138 " ideal model delta sigma weight residual 112.60 133.54 -20.94 1.70e+00 3.46e-01 1.52e+02 angle pdb=" CB ARG b 141 " pdb=" CG ARG b 141 " pdb=" CD ARG b 141 " ideal model delta sigma weight residual 111.30 138.85 -27.55 2.30e+00 1.89e-01 1.43e+02 angle pdb=" CA PRO g 71 " pdb=" N PRO g 71 " pdb=" CD PRO g 71 " ideal model delta sigma weight residual 112.00 97.32 14.68 1.40e+00 5.10e-01 1.10e+02 angle pdb=" CG ARG b 141 " pdb=" CD ARG b 141 " pdb=" NE ARG b 141 " ideal model delta sigma weight residual 112.00 131.26 -19.26 2.20e+00 2.07e-01 7.66e+01 ... (remaining 225383 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.88: 84512 35.88 - 71.75: 10396 71.75 - 107.63: 1167 107.63 - 143.50: 36 143.50 - 179.38: 80 Dihedral angle restraints: 96191 sinusoidal: 80507 harmonic: 15684 Sorted by residual: dihedral pdb=" O4' U A2473 " pdb=" C1' U A2473 " pdb=" N1 U A2473 " pdb=" C2 U A2473 " ideal model delta sinusoidal sigma weight residual -160.00 18.87 -178.87 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' C a1448 " pdb=" C1' C a1448 " pdb=" N1 C a1448 " pdb=" C2 C a1448 " ideal model delta sinusoidal sigma weight residual 200.00 27.85 172.15 1 1.50e+01 4.44e-03 8.49e+01 dihedral pdb=" O4' C A 715 " pdb=" C1' C A 715 " pdb=" N1 C A 715 " pdb=" C2 C A 715 " ideal model delta sinusoidal sigma weight residual -160.00 11.87 -171.87 1 1.50e+01 4.44e-03 8.49e+01 ... (remaining 96188 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 27720 0.081 - 0.162: 1039 0.162 - 0.244: 21 0.244 - 0.325: 8 0.325 - 0.406: 6 Chirality restraints: 28794 Sorted by residual: chirality pdb=" C05 YQM A3201 " pdb=" C04 YQM A3201 " pdb=" C06 YQM A3201 " pdb=" C19 YQM A3201 " both_signs ideal model delta sigma weight residual False 2.36 2.76 -0.41 2.00e-01 2.50e+01 4.12e+00 chirality pdb=" C05 YQM a1601 " pdb=" C04 YQM a1601 " pdb=" C06 YQM a1601 " pdb=" C19 YQM a1601 " both_signs ideal model delta sigma weight residual False 2.36 2.76 -0.40 2.00e-01 2.50e+01 3.98e+00 chirality pdb=" C05 YQM A3202 " pdb=" C04 YQM A3202 " pdb=" C06 YQM A3202 " pdb=" C19 YQM A3202 " both_signs ideal model delta sigma weight residual False 2.36 2.75 -0.40 2.00e-01 2.50e+01 3.91e+00 ... (remaining 28791 not shown) Planarity restraints: 12033 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 7MG A2065 " 0.061 2.00e-02 2.50e+03 6.16e-01 8.55e+03 pdb=" C4' 7MG A2065 " 0.453 2.00e-02 2.50e+03 pdb=" O4' 7MG A2065 " 0.700 2.00e-02 2.50e+03 pdb=" C3' 7MG A2065 " -0.592 2.00e-02 2.50e+03 pdb=" O3' 7MG A2065 " -0.644 2.00e-02 2.50e+03 pdb=" C2' 7MG A2065 " -0.185 2.00e-02 2.50e+03 pdb=" O2' 7MG A2065 " 0.971 2.00e-02 2.50e+03 pdb=" C1' 7MG A2065 " 0.204 2.00e-02 2.50e+03 pdb=" N9 7MG A2065 " -0.968 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 5MU v 55 " 0.022 2.00e-02 2.50e+03 6.11e-01 8.40e+03 pdb=" C4' 5MU v 55 " 0.496 2.00e-02 2.50e+03 pdb=" O4' 5MU v 55 " 0.929 2.00e-02 2.50e+03 pdb=" C3' 5MU v 55 " -0.560 2.00e-02 2.50e+03 pdb=" O3' 5MU v 55 " -0.501 2.00e-02 2.50e+03 pdb=" C2' 5MU v 55 " -0.311 2.00e-02 2.50e+03 pdb=" O2' 5MU v 55 " 0.767 2.00e-02 2.50e+03 pdb=" C1' 5MU v 55 " 0.147 2.00e-02 2.50e+03 pdb=" N1 5MU v 55 " -0.988 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG A2441 " 0.040 2.00e-02 2.50e+03 5.94e-01 7.93e+03 pdb=" C4' 2MG A2441 " 0.446 2.00e-02 2.50e+03 pdb=" O4' 2MG A2441 " 0.695 2.00e-02 2.50e+03 pdb=" C3' 2MG A2441 " -0.592 2.00e-02 2.50e+03 pdb=" O3' 2MG A2441 " -0.595 2.00e-02 2.50e+03 pdb=" C2' 2MG A2441 " -0.210 2.00e-02 2.50e+03 pdb=" O2' 2MG A2441 " 0.922 2.00e-02 2.50e+03 pdb=" C1' 2MG A2441 " 0.212 2.00e-02 2.50e+03 pdb=" N9 2MG A2441 " -0.918 2.00e-02 2.50e+03 ... (remaining 12030 not shown) Histogram of nonbonded interaction distances: 1.78 - 2.41: 1053 2.41 - 3.03: 74837 3.03 - 3.65: 246223 3.65 - 4.28: 399905 4.28 - 4.90: 536207 Nonbonded interactions: 1258225 Sorted by model distance: nonbonded pdb=" O LEU b 137 " pdb=" OG1 THR b 140 " model vdw 1.783 2.440 nonbonded pdb="MG MG a1637 " pdb=" O HOH a1716 " model vdw 1.793 2.170 nonbonded pdb="MG MG a1651 " pdb=" O HOH a1789 " model vdw 1.803 2.170 nonbonded pdb=" O2' U a 403 " pdb=" OE1 GLU d 115 " model vdw 1.821 2.440 nonbonded pdb="MG MG a1651 " pdb=" O HOH a1721 " model vdw 1.839 2.170 ... (remaining 1258220 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 5.360 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.600 Construct map_model_manager: 0.100 Extract box with map and model: 29.930 Check model and map are aligned: 1.500 Set scattering table: 0.940 Process input model: 576.820 Find NCS groups from input model: 2.870 Set up NCS constraints: 0.310 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:13.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 631.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7105 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.540 150594 Z= 0.416 Angle : 0.579 27.545 225388 Z= 0.305 Chirality : 0.034 0.406 28794 Planarity : 0.017 0.616 12033 Dihedral : 23.649 179.379 86089 Min Nonbonded Distance : 1.783 Molprobity Statistics. All-atom Clashscore : 3.47 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.49 % Favored : 97.34 % Rotamer: Outliers : 2.14 % Allowed : 23.40 % Favored : 74.46 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 1.73 % 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: 1.41 (0.11), residues: 5413 helix: 2.37 (0.12), residues: 1864 sheet: 0.65 (0.16), residues: 1027 loop : 0.02 (0.12), residues: 2522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP g 103 HIS 0.009 0.001 HIS f 94 PHE 0.014 0.001 PHE e 140 TYR 0.010 0.001 TYR d 4 ARG 0.022 0.001 ARG b 139 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1054 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 958 time to evaluate : 5.758 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 150 ARG cc_start: 0.4138 (mtp85) cc_final: 0.3925 (mtp85) REVERT: J 71 ARG cc_start: 0.7816 (mmt90) cc_final: 0.7561 (mmt90) REVERT: b 169 ASP cc_start: 0.5248 (OUTLIER) cc_final: 0.5032 (p0) REVERT: c 187 MET cc_start: 0.7127 (mmm) cc_final: 0.6670 (tpt) REVERT: d 61 GLN cc_start: 0.8067 (mm110) cc_final: 0.7835 (mm110) outliers start: 96 outliers final: 84 residues processed: 1043 average time/residue: 2.3147 time to fit residues: 3345.3687 Evaluate side-chains 983 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 898 time to evaluate : 5.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 64 ILE Chi-restraints excluded: chain 3 residue 10 ILE Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 139 SER Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 40 THR Chi-restraints excluded: chain D residue 91 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 122 GLU Chi-restraints excluded: chain E residue 139 ASP Chi-restraints excluded: chain F residue 18 GLU Chi-restraints excluded: chain F residue 54 VAL Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 34 SER Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain N residue 41 ILE Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain O residue 41 GLU Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain X residue 4 LYS Chi-restraints excluded: chain X residue 5 ASP Chi-restraints excluded: chain X residue 12 GLU Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 118 ASP Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 17 ARG Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain d residue 101 ASP Chi-restraints excluded: chain d residue 121 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 129 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 93 GLU Chi-restraints excluded: chain g residue 65 THR Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 81 ASP Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain p residue 66 GLU Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 42 SER Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 59 VAL Chi-restraints excluded: chain s residue 35 SER Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain u residue 28 VAL Chi-restraints excluded: chain u residue 63 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 822 optimal weight: 2.9990 chunk 738 optimal weight: 5.9990 chunk 409 optimal weight: 0.0970 chunk 252 optimal weight: 9.9990 chunk 497 optimal weight: 9.9990 chunk 394 optimal weight: 5.9990 chunk 763 optimal weight: 1.9990 chunk 295 optimal weight: 20.0000 chunk 464 optimal weight: 10.0000 chunk 568 optimal weight: 0.9990 chunk 884 optimal weight: 4.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 41 GLN 1 29 GLN 2 42 GLN C 117 GLN C 239 ASN D 47 GLN D 63 ASN E 29 GLN E 105 GLN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 17 ASN M 72 ASN O 9 GLN O 32 GLN P 56 GLN Q 86 GLN R 34 ASN S 29 GLN S 36 ASN S 58 ASN Y 24 GLN Y 48 ASN Z 4 GLN c 88 GLN g 29 HIS g 54 ASN h 18 GLN l 46 ASN o 35 GLN o 71 ASN r 36 ASN s 56 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7212 moved from start: 0.0982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 150594 Z= 0.239 Angle : 0.715 17.409 225388 Z= 0.378 Chirality : 0.040 0.586 28794 Planarity : 0.006 0.133 12033 Dihedral : 23.627 179.656 75502 Min Nonbonded Distance : 1.695 Molprobity Statistics. All-atom Clashscore : 3.92 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.70 % Favored : 97.10 % Rotamer: Outliers : 4.57 % Allowed : 21.64 % Favored : 73.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.10 (0.11), residues: 5413 helix: 1.96 (0.12), residues: 1869 sheet: 0.62 (0.16), residues: 1028 loop : -0.11 (0.12), residues: 2516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP c 201 HIS 0.008 0.001 HIS f 94 PHE 0.022 0.002 PHE s 10 TYR 0.021 0.002 TYR d 4 ARG 0.009 0.001 ARG f 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1129 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 924 time to evaluate : 5.841 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 201 ASN cc_start: 0.7401 (p0) cc_final: 0.7147 (p0) REVERT: C 268 ILE cc_start: 0.7685 (OUTLIER) cc_final: 0.7449 (tt) REVERT: I 72 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8016 (tttm) REVERT: J 71 ARG cc_start: 0.7823 (mmt90) cc_final: 0.7603 (mmt90) REVERT: K 78 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.7016 (tm-30) REVERT: c 110 ASP cc_start: 0.7195 (OUTLIER) cc_final: 0.6905 (t0) REVERT: c 187 MET cc_start: 0.7065 (mmm) cc_final: 0.6623 (tpt) REVERT: c 206 GLU cc_start: 0.6590 (mt-10) cc_final: 0.6388 (mt-10) REVERT: g 102 ARG cc_start: 0.6262 (OUTLIER) cc_final: 0.5626 (mtp180) REVERT: m 11 ASP cc_start: 0.6777 (OUTLIER) cc_final: 0.6519 (m-30) REVERT: m 107 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7958 (mmt180) REVERT: n 7 ILE cc_start: 0.8636 (OUTLIER) cc_final: 0.8281 (mt) REVERT: n 45 MET cc_start: 0.7365 (ttm) cc_final: 0.6997 (tpt) REVERT: q 18 MET cc_start: 0.6869 (mtm) cc_final: 0.6347 (mtm) outliers start: 205 outliers final: 116 residues processed: 1046 average time/residue: 2.2749 time to fit residues: 3313.9849 Evaluate side-chains 1015 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 891 time to evaluate : 5.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 64 ILE Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 118 SER Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 268 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 40 THR Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain E residue 122 GLU Chi-restraints excluded: chain E residue 139 ASP Chi-restraints excluded: chain E residue 147 ILE Chi-restraints excluded: chain F residue 54 VAL Chi-restraints excluded: chain F residue 89 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain I residue 31 GLU Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 128 SER Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain M residue 24 LEU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 27 GLU Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 5 ASP Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain c residue 49 ASN Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 88 GLN Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain g residue 7 VAL Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain g residue 144 MET Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 56 ILE Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain s residue 27 SER Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain u residue 28 VAL Chi-restraints excluded: chain u residue 63 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 491 optimal weight: 9.9990 chunk 274 optimal weight: 10.0000 chunk 736 optimal weight: 5.9990 chunk 602 optimal weight: 6.9990 chunk 243 optimal weight: 8.9990 chunk 886 optimal weight: 0.8980 chunk 957 optimal weight: 6.9990 chunk 789 optimal weight: 1.9990 chunk 878 optimal weight: 7.9990 chunk 302 optimal weight: 0.3980 chunk 710 optimal weight: 3.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 41 GLN 1 29 GLN 2 42 GLN C 117 GLN C 239 ASN D 47 GLN D 63 ASN D 115 GLN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 72 ASN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN P 101 HIS Q 86 GLN R 34 ASN S 36 ASN S 58 ASN U 16 GLN V 35 ASN Y 24 GLN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 25 ASN c 88 GLN d 56 GLN e 88 HIS o 35 GLN o 71 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7239 moved from start: 0.1361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.108 150594 Z= 0.275 Angle : 0.740 16.643 225388 Z= 0.391 Chirality : 0.042 0.402 28794 Planarity : 0.007 0.138 12033 Dihedral : 23.634 179.929 75436 Min Nonbonded Distance : 1.685 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.94 % Favored : 96.90 % Rotamer: Outliers : 5.55 % Allowed : 20.86 % Favored : 73.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.83 (0.11), residues: 5413 helix: 1.73 (0.12), residues: 1859 sheet: 0.50 (0.16), residues: 1031 loop : -0.26 (0.12), residues: 2523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP c 201 HIS 0.009 0.002 HIS j 56 PHE 0.025 0.002 PHE s 10 TYR 0.024 0.002 TYR d 4 ARG 0.010 0.001 ARG t 34 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1163 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 914 time to evaluate : 5.780 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 9 GLU cc_start: 0.7159 (OUTLIER) cc_final: 0.6917 (tp30) REVERT: 1 13 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7738 (mmtp) REVERT: C 199 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6709 (mt-10) REVERT: C 201 ASN cc_start: 0.7653 (p0) cc_final: 0.7203 (p0) REVERT: D 103 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.7758 (tt) REVERT: I 72 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8023 (tttm) REVERT: K 78 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.6957 (tm-30) REVERT: T 9 GLN cc_start: 0.6455 (OUTLIER) cc_final: 0.6238 (mt0) REVERT: c 110 ASP cc_start: 0.7213 (OUTLIER) cc_final: 0.6914 (t0) REVERT: c 187 MET cc_start: 0.7129 (mmm) cc_final: 0.6666 (tpt) REVERT: g 40 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6678 (tp30) REVERT: g 102 ARG cc_start: 0.6390 (OUTLIER) cc_final: 0.5750 (mtp180) REVERT: i 35 GLN cc_start: 0.7765 (mt0) cc_final: 0.7552 (mt0) REVERT: i 43 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.6784 (mtt-85) REVERT: m 11 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6533 (m-30) REVERT: n 7 ILE cc_start: 0.8686 (OUTLIER) cc_final: 0.8374 (mt) REVERT: n 45 MET cc_start: 0.7348 (OUTLIER) cc_final: 0.7013 (tpt) REVERT: n 85 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.6850 (tmt90) REVERT: q 18 MET cc_start: 0.6670 (mtm) cc_final: 0.6414 (mtm) REVERT: u 40 LYS cc_start: 0.6705 (mmmt) cc_final: 0.6272 (mtpt) outliers start: 249 outliers final: 138 residues processed: 1059 average time/residue: 2.3087 time to fit residues: 3389.5188 Evaluate side-chains 1053 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 901 time to evaluate : 5.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 9 GLU Chi-restraints excluded: chain 1 residue 13 LYS Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 GLU Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain E residue 122 GLU Chi-restraints excluded: chain E residue 139 ASP Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 89 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 31 GLU Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 39 LEU Chi-restraints excluded: chain Q residue 86 GLN Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 9 GLN Chi-restraints excluded: chain T residue 44 GLN Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 27 GLU Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 51 LEU Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain c residue 214 VAL Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 101 ASP Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 60 ILE Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain g residue 144 MET Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 81 ASP Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 45 MET Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain s residue 27 SER Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain u residue 28 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 875 optimal weight: 9.9990 chunk 666 optimal weight: 3.9990 chunk 459 optimal weight: 7.9990 chunk 98 optimal weight: 10.0000 chunk 422 optimal weight: 9.9990 chunk 595 optimal weight: 4.9990 chunk 889 optimal weight: 0.8980 chunk 941 optimal weight: 8.9990 chunk 464 optimal weight: 5.9990 chunk 842 optimal weight: 3.9990 chunk 253 optimal weight: 10.0000 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 41 GLN 1 29 GLN 2 42 GLN C 21 HIS C 48 HIS C 117 GLN C 198 GLN C 239 ASN D 47 GLN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN R 34 ASN S 36 ASN S 58 ASN Y 48 ASN b 67 ASN c 25 ASN h 18 GLN o 35 GLN o 37 ASN o 71 ASN p 64 GLN r 36 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7276 moved from start: 0.1692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.088 150594 Z= 0.390 Angle : 0.864 16.641 225388 Z= 0.445 Chirality : 0.047 0.430 28794 Planarity : 0.008 0.147 12033 Dihedral : 23.719 179.814 75421 Min Nonbonded Distance : 1.589 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.10 % Favored : 96.75 % Rotamer: Outliers : 5.38 % Allowed : 21.15 % Favored : 73.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.46 (0.11), residues: 5413 helix: 1.32 (0.12), residues: 1863 sheet: 0.43 (0.16), residues: 1008 loop : -0.46 (0.11), residues: 2542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP s 34 HIS 0.011 0.002 HIS j 56 PHE 0.030 0.003 PHE s 10 TYR 0.030 0.003 TYR d 4 ARG 0.014 0.001 ARG b 141 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1132 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 891 time to evaluate : 5.925 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 9 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6891 (tp30) REVERT: C 199 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6750 (mt-10) REVERT: D 103 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.7801 (tt) REVERT: I 72 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8063 (tttm) REVERT: K 78 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.7029 (tm-30) REVERT: c 187 MET cc_start: 0.7180 (mmm) cc_final: 0.6687 (tpt) REVERT: d 15 GLU cc_start: 0.6921 (mm-30) cc_final: 0.6498 (mm-30) REVERT: g 102 ARG cc_start: 0.6502 (OUTLIER) cc_final: 0.5787 (mtt180) REVERT: i 35 GLN cc_start: 0.7893 (mt0) cc_final: 0.7678 (mt0) REVERT: i 43 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.6819 (mtt-85) REVERT: m 11 ASP cc_start: 0.6836 (OUTLIER) cc_final: 0.6551 (m-30) REVERT: n 7 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8413 (mt) REVERT: n 45 MET cc_start: 0.7370 (OUTLIER) cc_final: 0.7118 (tpt) REVERT: q 18 MET cc_start: 0.6519 (mtm) cc_final: 0.6279 (mtm) REVERT: q 40 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.6490 (mtm110) REVERT: s 44 PHE cc_start: 0.7904 (OUTLIER) cc_final: 0.6918 (m-10) REVERT: u 40 LYS cc_start: 0.6795 (mmmt) cc_final: 0.6331 (mtpt) outliers start: 241 outliers final: 155 residues processed: 1037 average time/residue: 2.2702 time to fit residues: 3274.1940 Evaluate side-chains 1042 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 875 time to evaluate : 5.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 5 ILE Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 0 residue 39 ILE Chi-restraints excluded: chain 1 residue 9 GLU Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 GLU Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 15 GLU Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 115 ASP Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 89 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 28 SER Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 24 LEU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain O residue 86 LYS Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain Q residue 39 LEU Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 27 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 85 LYS Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain g residue 144 MET Chi-restraints excluded: chain h residue 80 SER Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 44 MET Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 88 MET Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain l residue 110 ARG Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 78 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 23 LYS Chi-restraints excluded: chain n residue 34 VAL Chi-restraints excluded: chain n residue 45 MET Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 83 LYS Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 40 ARG Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 58 ASP Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 44 PHE Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 784 optimal weight: 7.9990 chunk 534 optimal weight: 9.9990 chunk 13 optimal weight: 6.9990 chunk 700 optimal weight: 4.9990 chunk 388 optimal weight: 20.0000 chunk 803 optimal weight: 2.9990 chunk 650 optimal weight: 5.9990 chunk 1 optimal weight: 9.9990 chunk 480 optimal weight: 6.9990 chunk 845 optimal weight: 0.9980 chunk 237 optimal weight: 10.0000 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 41 GLN 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN D 47 GLN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN R 34 ASN S 36 ASN S 58 ASN Y 48 ASN b 67 ASN c 88 GLN c 139 GLN h 23 GLN l 46 ASN o 35 GLN o 71 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7284 moved from start: 0.1837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.091 150594 Z= 0.425 Angle : 0.891 17.258 225388 Z= 0.455 Chirality : 0.049 0.441 28794 Planarity : 0.008 0.189 12033 Dihedral : 23.694 179.845 75411 Min Nonbonded Distance : 1.583 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.31 % Favored : 96.55 % Rotamer: Outliers : 5.62 % Allowed : 21.35 % Favored : 73.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.24 (0.11), residues: 5413 helix: 1.12 (0.12), residues: 1863 sheet: 0.38 (0.16), residues: 986 loop : -0.60 (0.11), residues: 2564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP s 34 HIS 0.009 0.002 HIS j 56 PHE 0.032 0.003 PHE s 10 TYR 0.031 0.003 TYR d 4 ARG 0.014 0.001 ARG m 101 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1142 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 890 time to evaluate : 5.908 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 9 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6888 (tp30) REVERT: 1 25 LYS cc_start: 0.7954 (OUTLIER) cc_final: 0.7667 (ttpp) REVERT: C 199 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6736 (mt-10) REVERT: D 103 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.7794 (tt) REVERT: G 155 GLU cc_start: 0.7343 (pp20) cc_final: 0.6977 (pp20) REVERT: I 72 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8084 (tttm) REVERT: K 78 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7031 (tm-30) REVERT: c 187 MET cc_start: 0.7164 (mmm) cc_final: 0.6678 (tpt) REVERT: d 131 ARG cc_start: 0.7960 (mtp180) cc_final: 0.7735 (mtp180) REVERT: g 102 ARG cc_start: 0.6524 (OUTLIER) cc_final: 0.5808 (mtt180) REVERT: i 43 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.6851 (mtt-85) REVERT: m 11 ASP cc_start: 0.6839 (OUTLIER) cc_final: 0.6559 (m-30) REVERT: n 7 ILE cc_start: 0.8762 (OUTLIER) cc_final: 0.8399 (mt) REVERT: n 45 MET cc_start: 0.7355 (OUTLIER) cc_final: 0.7142 (tpt) REVERT: n 85 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.6905 (tmt90) REVERT: u 40 LYS cc_start: 0.6815 (mmmt) cc_final: 0.6404 (mtpt) outliers start: 252 outliers final: 170 residues processed: 1044 average time/residue: 2.2942 time to fit residues: 3329.1706 Evaluate side-chains 1056 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 874 time to evaluate : 5.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 0 residue 39 ILE Chi-restraints excluded: chain 1 residue 9 GLU Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 GLU Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 25 VAL Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 89 VAL Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 28 SER Chi-restraints excluded: chain J residue 29 HIS Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 24 LEU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain O residue 86 LYS Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain Q residue 37 ASP Chi-restraints excluded: chain Q residue 39 LEU Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 35 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 32 VAL Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 9 SER Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 49 ASN Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 88 GLN Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 85 LYS Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain h residue 80 SER Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain l residue 110 ARG Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 56 ILE Chi-restraints excluded: chain m residue 78 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 101 ARG Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 23 LYS Chi-restraints excluded: chain n residue 34 VAL Chi-restraints excluded: chain n residue 45 MET Chi-restraints excluded: chain n residue 83 LYS Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 26 ILE Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 27 SER Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 28 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 316 optimal weight: 5.9990 chunk 847 optimal weight: 0.9990 chunk 186 optimal weight: 7.9990 chunk 552 optimal weight: 5.9990 chunk 232 optimal weight: 30.0000 chunk 942 optimal weight: 2.9990 chunk 782 optimal weight: 10.0000 chunk 436 optimal weight: 3.9990 chunk 78 optimal weight: 9.9990 chunk 311 optimal weight: 3.9990 chunk 494 optimal weight: 6.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN R 34 ASN S 36 ASN S 58 ASN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 192 ASN c 88 GLN c 139 GLN h 18 GLN o 35 GLN o 71 ASN r 36 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7272 moved from start: 0.1824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 150594 Z= 0.354 Angle : 0.823 16.272 225388 Z= 0.426 Chirality : 0.045 0.422 28794 Planarity : 0.007 0.151 12033 Dihedral : 23.621 179.929 75408 Min Nonbonded Distance : 1.625 Molprobity Statistics. All-atom Clashscore : 4.81 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.20 % Favored : 96.64 % Rotamer: Outliers : 5.44 % Allowed : 21.95 % Favored : 72.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.28 (0.11), residues: 5413 helix: 1.21 (0.12), residues: 1868 sheet: 0.34 (0.16), residues: 1006 loop : -0.61 (0.11), residues: 2539 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP c 201 HIS 0.009 0.002 HIS l 96 PHE 0.031 0.003 PHE s 10 TYR 0.028 0.003 TYR d 4 ARG 0.012 0.001 ARG m 101 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1130 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 886 time to evaluate : 5.984 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 25 LYS cc_start: 0.7930 (OUTLIER) cc_final: 0.7640 (ttpp) REVERT: D 103 LEU cc_start: 0.8274 (OUTLIER) cc_final: 0.7779 (tt) REVERT: G 155 GLU cc_start: 0.7317 (pp20) cc_final: 0.6967 (pp20) REVERT: I 72 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8054 (tttm) REVERT: K 78 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7006 (tm-30) REVERT: O 34 LYS cc_start: 0.7388 (OUTLIER) cc_final: 0.7012 (mtmt) REVERT: P 84 LYS cc_start: 0.7783 (OUTLIER) cc_final: 0.7383 (ttmp) REVERT: T 9 GLN cc_start: 0.6387 (OUTLIER) cc_final: 0.6175 (mt0) REVERT: c 95 MET cc_start: 0.7219 (OUTLIER) cc_final: 0.5603 (mpp) REVERT: c 187 MET cc_start: 0.7130 (mmm) cc_final: 0.6667 (tpt) REVERT: d 131 ARG cc_start: 0.7945 (mtp180) cc_final: 0.7713 (mtp180) REVERT: d 175 VAL cc_start: 0.7512 (OUTLIER) cc_final: 0.7299 (t) REVERT: g 102 ARG cc_start: 0.6471 (OUTLIER) cc_final: 0.5766 (mtt180) REVERT: i 43 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.6831 (mtt-85) REVERT: m 11 ASP cc_start: 0.6830 (OUTLIER) cc_final: 0.6557 (m-30) REVERT: n 7 ILE cc_start: 0.8731 (OUTLIER) cc_final: 0.8389 (mt) REVERT: n 45 MET cc_start: 0.7333 (OUTLIER) cc_final: 0.7104 (tpt) REVERT: n 85 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.6883 (tmt90) REVERT: s 44 PHE cc_start: 0.7877 (OUTLIER) cc_final: 0.6853 (m-10) REVERT: u 40 LYS cc_start: 0.6776 (mmmt) cc_final: 0.6303 (mtpt) outliers start: 244 outliers final: 166 residues processed: 1031 average time/residue: 2.2669 time to fit residues: 3258.3592 Evaluate side-chains 1052 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 870 time to evaluate : 5.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 26 LYS Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 31 GLU Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 28 SER Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 24 LEU Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 59 LEU Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 34 LYS Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain P residue 84 LYS Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain Q residue 39 LEU Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 9 GLN Chi-restraints excluded: chain T residue 11 ILE Chi-restraints excluded: chain T residue 32 VAL Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 95 ASP Chi-restraints excluded: chain b residue 127 THR Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 49 ASN Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 95 MET Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 85 LYS Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 166 GLN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain d residue 193 LEU Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain h residue 80 SER Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain l residue 110 ARG Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 78 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 23 LYS Chi-restraints excluded: chain n residue 34 VAL Chi-restraints excluded: chain n residue 45 MET Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 22 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 28 THR Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 44 PHE Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain t residue 39 ILE Chi-restraints excluded: chain u residue 21 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 908 optimal weight: 0.9980 chunk 106 optimal weight: 9.9990 chunk 536 optimal weight: 9.9990 chunk 688 optimal weight: 10.0000 chunk 533 optimal weight: 1.9990 chunk 793 optimal weight: 6.9990 chunk 526 optimal weight: 8.9990 chunk 938 optimal weight: 2.9990 chunk 587 optimal weight: 4.9990 chunk 572 optimal weight: 20.0000 chunk 433 optimal weight: 2.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN R 34 ASN S 36 ASN S 58 ASN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 123 GLN c 139 GLN o 28 GLN o 35 GLN o 71 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7253 moved from start: 0.1789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 150594 Z= 0.284 Angle : 0.752 16.229 225388 Z= 0.395 Chirality : 0.042 0.416 28794 Planarity : 0.007 0.137 12033 Dihedral : 23.526 179.868 75406 Min Nonbonded Distance : 1.677 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.10 % Favored : 96.77 % Rotamer: Outliers : 5.06 % Allowed : 22.71 % Favored : 72.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.41 (0.11), residues: 5413 helix: 1.38 (0.12), residues: 1867 sheet: 0.38 (0.16), residues: 1004 loop : -0.57 (0.11), residues: 2542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP c 201 HIS 0.008 0.001 HIS j 56 PHE 0.028 0.002 PHE s 10 TYR 0.024 0.002 TYR P 32 ARG 0.011 0.001 ARG C 133 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1119 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 892 time to evaluate : 5.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 25 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7609 (ttpp) REVERT: I 72 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.7978 (tttm) REVERT: K 78 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.7005 (tm-30) REVERT: O 34 LYS cc_start: 0.7389 (OUTLIER) cc_final: 0.7008 (mtmt) REVERT: P 22 LYS cc_start: 0.7821 (mmtp) cc_final: 0.7607 (mmtt) REVERT: P 84 LYS cc_start: 0.7761 (OUTLIER) cc_final: 0.7370 (ttmp) REVERT: c 95 MET cc_start: 0.7191 (OUTLIER) cc_final: 0.5549 (mpp) REVERT: c 110 ASP cc_start: 0.7191 (OUTLIER) cc_final: 0.6975 (t70) REVERT: c 187 MET cc_start: 0.7138 (mmm) cc_final: 0.6664 (tpt) REVERT: d 131 ARG cc_start: 0.7934 (mtp180) cc_final: 0.7716 (mtp180) REVERT: g 102 ARG cc_start: 0.6451 (OUTLIER) cc_final: 0.5823 (mtp180) REVERT: i 43 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.6841 (mtt-85) REVERT: m 11 ASP cc_start: 0.6817 (OUTLIER) cc_final: 0.6551 (m-30) REVERT: m 101 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7719 (ptm-80) REVERT: n 7 ILE cc_start: 0.8689 (OUTLIER) cc_final: 0.8346 (mt) REVERT: n 45 MET cc_start: 0.7312 (ttm) cc_final: 0.7059 (tpt) REVERT: n 85 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.6716 (tmt90) REVERT: r 54 GLN cc_start: 0.7137 (mt0) cc_final: 0.6869 (mt0) REVERT: u 40 LYS cc_start: 0.6748 (mmmt) cc_final: 0.6269 (mtpt) outliers start: 227 outliers final: 170 residues processed: 1027 average time/residue: 2.2893 time to fit residues: 3271.2462 Evaluate side-chains 1059 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 876 time to evaluate : 5.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 1 residue 25 LYS Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain 2 residue 56 SER Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 26 LYS Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 147 ASP Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 31 GLU Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 28 SER Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 59 LEU Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 34 LYS Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain P residue 84 LYS Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain S residue 2 ASN Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 11 ILE Chi-restraints excluded: chain T residue 32 VAL Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 65 ILE Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain T residue 99 GLU Chi-restraints excluded: chain U residue 27 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 9 SER Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 51 LEU Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 77 ILE Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 95 MET Chi-restraints excluded: chain c residue 107 ASP Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 85 LYS Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 166 GLN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain h residue 80 SER Chi-restraints excluded: chain h residue 97 LYS Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 101 ARG Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 23 LYS Chi-restraints excluded: chain n residue 34 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 83 LYS Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 22 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain s residue 43 ASP Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain t residue 39 ILE Chi-restraints excluded: chain u residue 21 ARG Chi-restraints excluded: chain u residue 28 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 580 optimal weight: 10.0000 chunk 374 optimal weight: 50.0000 chunk 560 optimal weight: 9.9990 chunk 282 optimal weight: 10.0000 chunk 184 optimal weight: 10.0000 chunk 181 optimal weight: 20.0000 chunk 596 optimal weight: 5.9990 chunk 639 optimal weight: 5.9990 chunk 464 optimal weight: 10.0000 chunk 87 optimal weight: 10.0000 chunk 737 optimal weight: 0.0040 overall best weight: 6.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN M 16 HIS ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 32 GLN R 34 ASN S 29 GLN S 36 ASN S 58 ASN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 88 GLN c 139 GLN d 91 ASN f 58 HIS h 18 GLN i 30 ASN o 28 GLN o 35 GLN o 71 ASN r 36 ASN t 3 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7315 moved from start: 0.2112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.131 150594 Z= 0.607 Angle : 1.086 19.307 225388 Z= 0.537 Chirality : 0.057 0.483 28794 Planarity : 0.010 0.252 12033 Dihedral : 23.795 179.911 75404 Min Nonbonded Distance : 1.463 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.81 % Favored : 96.03 % Rotamer: Outliers : 5.22 % Allowed : 22.95 % Favored : 71.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % Cis-general : 0.00 % Twisted Proline : 0.58 % 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: -0.12 (0.11), residues: 5413 helix: 0.77 (0.12), residues: 1861 sheet: 0.22 (0.16), residues: 987 loop : -0.78 (0.11), residues: 2565 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.005 TRP s 34 HIS 0.013 0.003 HIS j 56 PHE 0.037 0.004 PHE s 10 TYR 0.038 0.004 TYR P 32 ARG 0.020 0.001 ARG m 101 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1114 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 880 time to evaluate : 5.926 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 115 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7468 (ptmt) REVERT: C 199 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6461 (mt-10) REVERT: D 103 LEU cc_start: 0.8269 (OUTLIER) cc_final: 0.7797 (tt) REVERT: I 72 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8190 (tttm) REVERT: K 78 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7186 (tm-30) REVERT: O 34 LYS cc_start: 0.7408 (OUTLIER) cc_final: 0.7012 (mtmt) REVERT: Q 86 GLN cc_start: 0.6804 (OUTLIER) cc_final: 0.6179 (pp30) REVERT: c 95 MET cc_start: 0.7431 (OUTLIER) cc_final: 0.5818 (mpp) REVERT: c 187 MET cc_start: 0.7168 (OUTLIER) cc_final: 0.6748 (tpt) REVERT: d 131 ARG cc_start: 0.8014 (mtp180) cc_final: 0.7803 (mtp180) REVERT: d 175 VAL cc_start: 0.7510 (OUTLIER) cc_final: 0.7294 (t) REVERT: g 102 ARG cc_start: 0.6638 (OUTLIER) cc_final: 0.5926 (mtt180) REVERT: i 43 ARG cc_start: 0.8245 (OUTLIER) cc_final: 0.6864 (mtt-85) REVERT: m 101 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7786 (ptm-80) REVERT: n 7 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8453 (mt) REVERT: s 44 PHE cc_start: 0.7958 (OUTLIER) cc_final: 0.6926 (m-10) REVERT: u 40 LYS cc_start: 0.6891 (mmmt) cc_final: 0.6442 (mtpt) REVERT: u 46 LYS cc_start: 0.7525 (mtpt) cc_final: 0.6952 (mtpp) outliers start: 234 outliers final: 165 residues processed: 1024 average time/residue: 2.3029 time to fit residues: 3274.7134 Evaluate side-chains 1053 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 873 time to evaluate : 5.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 0 residue 39 ILE Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain 2 residue 17 THR Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 26 LYS Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 91 ILE Chi-restraints excluded: chain C residue 115 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 GLU Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 32 THR Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 25 VAL Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 72 LYS Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain J residue 28 SER Chi-restraints excluded: chain J residue 29 HIS Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 59 LEU Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 34 LYS Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 69 SER Chi-restraints excluded: chain O residue 86 LYS Chi-restraints excluded: chain P residue 15 LYS Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain Q residue 37 ASP Chi-restraints excluded: chain Q residue 86 GLN Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain S residue 2 ASN Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 32 VAL Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain U residue 27 GLU Chi-restraints excluded: chain U residue 87 LYS Chi-restraints excluded: chain V residue 9 SER Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 25 THR Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 17 LYS Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 23 THR Chi-restraints excluded: chain Z residue 28 THR Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 153 VAL Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 77 ILE Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 95 MET Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 187 MET Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 38 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 70 ARG Chi-restraints excluded: chain g residue 72 MET Chi-restraints excluded: chain g residue 97 THR Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain h residue 80 SER Chi-restraints excluded: chain h residue 97 LYS Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 43 ARG Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 108 LYS Chi-restraints excluded: chain l residue 110 ARG Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 56 ILE Chi-restraints excluded: chain m residue 78 LYS Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 101 ARG Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 23 LYS Chi-restraints excluded: chain n residue 34 VAL Chi-restraints excluded: chain n residue 83 LYS Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 68 ILE Chi-restraints excluded: chain r residue 28 THR Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 54 GLN Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 44 PHE Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain t residue 4 SER Chi-restraints excluded: chain u residue 28 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 853 optimal weight: 0.9980 chunk 899 optimal weight: 0.9990 chunk 820 optimal weight: 1.9990 chunk 874 optimal weight: 2.9990 chunk 526 optimal weight: 3.9990 chunk 381 optimal weight: 10.0000 chunk 686 optimal weight: 1.9990 chunk 268 optimal weight: 6.9990 chunk 790 optimal weight: 2.9990 chunk 827 optimal weight: 0.6980 chunk 871 optimal weight: 5.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN D 47 GLN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 61 GLN I 63 GLN O 9 GLN R 34 ASN S 58 ASN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 139 GLN o 28 GLN o 35 GLN o 71 ASN r 36 ASN t 3 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7211 moved from start: 0.1762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 150594 Z= 0.167 Angle : 0.657 16.023 225388 Z= 0.354 Chirality : 0.038 0.401 28794 Planarity : 0.006 0.130 12033 Dihedral : 23.453 179.893 75399 Min Nonbonded Distance : 1.785 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.60 % Favored : 97.25 % Rotamer: Outliers : 3.52 % Allowed : 25.01 % Favored : 71.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.51 (0.11), residues: 5413 helix: 1.53 (0.12), residues: 1864 sheet: 0.45 (0.16), residues: 999 loop : -0.57 (0.11), residues: 2550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP c 201 HIS 0.006 0.001 HIS f 94 PHE 0.021 0.001 PHE s 10 TYR 0.016 0.002 TYR P 32 ARG 0.014 0.001 ARG C 133 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1049 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 891 time to evaluate : 5.865 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: O 34 LYS cc_start: 0.7362 (OUTLIER) cc_final: 0.6983 (mtmt) REVERT: P 22 LYS cc_start: 0.7690 (mmtp) cc_final: 0.7467 (mmtt) REVERT: c 95 MET cc_start: 0.7120 (OUTLIER) cc_final: 0.5584 (mpp) REVERT: c 110 ASP cc_start: 0.7142 (OUTLIER) cc_final: 0.6848 (t0) REVERT: c 187 MET cc_start: 0.7071 (mmm) cc_final: 0.6651 (tpt) REVERT: g 102 ARG cc_start: 0.6323 (OUTLIER) cc_final: 0.5633 (mtt180) REVERT: j 14 ASP cc_start: 0.6621 (t70) cc_final: 0.6387 (t70) REVERT: m 11 ASP cc_start: 0.6786 (OUTLIER) cc_final: 0.6515 (m-30) REVERT: m 101 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7588 (ptm-80) REVERT: m 107 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7613 (mmt180) REVERT: n 7 ILE cc_start: 0.8591 (OUTLIER) cc_final: 0.8306 (mt) REVERT: n 85 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.6539 (tmt90) REVERT: r 54 GLN cc_start: 0.7066 (mt0) cc_final: 0.6798 (mt0) REVERT: u 40 LYS cc_start: 0.6691 (mmmt) cc_final: 0.6228 (mtpt) outliers start: 158 outliers final: 117 residues processed: 988 average time/residue: 2.3362 time to fit residues: 3207.2703 Evaluate side-chains 1006 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 880 time to evaluate : 6.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 59 LEU Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 34 LYS Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain P residue 15 LYS Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain S residue 2 ASN Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 95 MET Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 166 GLN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 70 ARG Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain g residue 144 MET Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 49 MET Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 101 ARG Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain o residue 22 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain r residue 28 THR Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 58 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 574 optimal weight: 20.0000 chunk 925 optimal weight: 4.9990 chunk 564 optimal weight: 5.9990 chunk 438 optimal weight: 0.0010 chunk 643 optimal weight: 5.9990 chunk 970 optimal weight: 5.9990 chunk 893 optimal weight: 5.9990 chunk 772 optimal weight: 2.9990 chunk 80 optimal weight: 9.9990 chunk 596 optimal weight: 5.9990 chunk 473 optimal weight: 0.6980 overall best weight: 2.9392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 61 GLN I 63 GLN M 72 ASN O 9 GLN R 34 ASN S 29 GLN S 58 ASN Y 24 GLN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 139 GLN g 21 GLN h 18 GLN m 8 ASN o 28 GLN o 35 GLN o 71 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7258 moved from start: 0.1886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 150594 Z= 0.298 Angle : 0.765 15.901 225388 Z= 0.400 Chirality : 0.042 0.414 28794 Planarity : 0.007 0.138 12033 Dihedral : 23.501 179.977 75398 Min Nonbonded Distance : 1.660 Molprobity Statistics. All-atom Clashscore : 4.92 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.29 % Favored : 96.58 % Rotamer: Outliers : 3.39 % Allowed : 25.18 % Favored : 71.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % 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: 0.43 (0.11), residues: 5413 helix: 1.41 (0.12), residues: 1864 sheet: 0.45 (0.16), residues: 1005 loop : -0.60 (0.11), residues: 2544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP c 201 HIS 0.008 0.001 HIS j 15 PHE 0.029 0.002 PHE s 10 TYR 0.025 0.002 TYR P 32 ARG 0.030 0.001 ARG u 21 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10826 Ramachandran restraints generated. 5413 Oldfield, 0 Emsley, 5413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1036 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 884 time to evaluate : 5.950 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 78 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: O 34 LYS cc_start: 0.7383 (OUTLIER) cc_final: 0.6999 (mtmt) REVERT: P 22 LYS cc_start: 0.7855 (mmtp) cc_final: 0.7620 (mmtt) REVERT: c 95 MET cc_start: 0.7224 (OUTLIER) cc_final: 0.5593 (mpp) REVERT: c 110 ASP cc_start: 0.7202 (OUTLIER) cc_final: 0.6989 (t70) REVERT: c 187 MET cc_start: 0.7104 (mmm) cc_final: 0.6692 (tpt) REVERT: g 102 ARG cc_start: 0.6423 (OUTLIER) cc_final: 0.5707 (mtt180) REVERT: m 11 ASP cc_start: 0.6821 (OUTLIER) cc_final: 0.6547 (m-30) REVERT: m 101 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7666 (ptm-80) REVERT: n 7 ILE cc_start: 0.8694 (OUTLIER) cc_final: 0.8350 (mt) REVERT: n 85 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.6880 (tmt90) REVERT: r 54 GLN cc_start: 0.7126 (mt0) cc_final: 0.6871 (mt0) REVERT: u 40 LYS cc_start: 0.6775 (mmmt) cc_final: 0.6306 (mtpt) outliers start: 152 outliers final: 131 residues processed: 982 average time/residue: 2.3787 time to fit residues: 3268.8321 Evaluate side-chains 1017 residues out of total 4483 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 877 time to evaluate : 5.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 9 SER Chi-restraints excluded: chain 1 residue 41 SER Chi-restraints excluded: chain C residue 10 SER Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 177 ARG Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 204 SER Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 18 ASP Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 99 ILE Chi-restraints excluded: chain D residue 179 GLU Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain E residue 74 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 118 VAL Chi-restraints excluded: chain F residue 22 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 101 ASP Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 149 ILE Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain I residue 2 LYS Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 31 GLU Chi-restraints excluded: chain I residue 93 VAL Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain L residue 55 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain M residue 116 VAL Chi-restraints excluded: chain N residue 59 LEU Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain O residue 34 LYS Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain P residue 15 LYS Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain Q residue 7 SER Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain S residue 2 ASN Chi-restraints excluded: chain S residue 6 ILE Chi-restraints excluded: chain S residue 34 ASP Chi-restraints excluded: chain S residue 40 LEU Chi-restraints excluded: chain S residue 43 LYS Chi-restraints excluded: chain S residue 60 THR Chi-restraints excluded: chain T residue 3 LYS Chi-restraints excluded: chain T residue 11 ILE Chi-restraints excluded: chain T residue 63 LEU Chi-restraints excluded: chain T residue 66 SER Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain V residue 10 THR Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 54 LYS Chi-restraints excluded: chain X residue 55 THR Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 49 LYS Chi-restraints excluded: chain Z residue 36 THR Chi-restraints excluded: chain Z residue 52 GLN Chi-restraints excluded: chain b residue 127 THR Chi-restraints excluded: chain b residue 141 ARG Chi-restraints excluded: chain b residue 143 MET Chi-restraints excluded: chain b residue 169 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 221 ASP Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 53 SER Chi-restraints excluded: chain c residue 76 VAL Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 95 MET Chi-restraints excluded: chain c residue 110 ASP Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain c residue 214 VAL Chi-restraints excluded: chain d residue 26 LYS Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 136 SER Chi-restraints excluded: chain d residue 166 GLN Chi-restraints excluded: chain d residue 175 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 60 SER Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain g residue 3 ARG Chi-restraints excluded: chain g residue 70 ARG Chi-restraints excluded: chain g residue 102 ARG Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 18 ILE Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain k residue 29 THR Chi-restraints excluded: chain k residue 79 LYS Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 10 LYS Chi-restraints excluded: chain l residue 14 THR Chi-restraints excluded: chain l residue 43 LYS Chi-restraints excluded: chain l residue 55 VAL Chi-restraints excluded: chain l residue 58 THR Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 86 ARG Chi-restraints excluded: chain l residue 98 VAL Chi-restraints excluded: chain l residue 107 VAL Chi-restraints excluded: chain l residue 110 ARG Chi-restraints excluded: chain m residue 7 VAL Chi-restraints excluded: chain m residue 11 ASP Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 101 ARG Chi-restraints excluded: chain m residue 107 ARG Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 83 LYS Chi-restraints excluded: chain n residue 85 ARG Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 22 THR Chi-restraints excluded: chain p residue 80 SER Chi-restraints excluded: chain p residue 87 GLU Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 14 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 24 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain r residue 28 THR Chi-restraints excluded: chain r residue 42 SER Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 67 LEU Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain u residue 28 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 974 random chunks: chunk 613 optimal weight: 5.9990 chunk 823 optimal weight: 0.8980 chunk 236 optimal weight: 9.9990 chunk 712 optimal weight: 3.9990 chunk 114 optimal weight: 10.0000 chunk 214 optimal weight: 8.9990 chunk 773 optimal weight: 3.9990 chunk 323 optimal weight: 3.9990 chunk 794 optimal weight: 8.9990 chunk 97 optimal weight: 7.9990 chunk 142 optimal weight: 8.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 29 GLN 2 42 GLN C 117 GLN C 163 GLN C 239 ASN ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 ASN S 29 GLN S 58 ASN Y 48 ASN b 67 ASN ** b 105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 88 GLN c 139 GLN g 21 GLN o 28 GLN o 35 GLN o 71 ASN r 36 ASN t 3 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.151693 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3697 r_free = 0.3697 target = 0.141834 restraints weight = 155267.377| |-----------------------------------------------------------------------------| r_work (start): 0.3697 rms_B_bonded: 0.32 r_work: 0.3531 rms_B_bonded: 1.34 restraints_weight: 0.5000 r_work: 0.3490 rms_B_bonded: 1.83 restraints_weight: 0.2500 r_work (final): 0.3490 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7415 moved from start: 0.1996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.093 150594 Z= 0.372 Angle : 0.846 15.746 225388 Z= 0.436 Chirality : 0.046 0.436 28794 Planarity : 0.008 0.165 12033 Dihedral : 23.570 179.991 75398 Min Nonbonded Distance : 1.626 Molprobity Statistics. All-atom Clashscore : 4.89 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.31 % Favored : 96.56 % Rotamer: Outliers : 3.59 % Allowed : 25.01 % Favored : 71.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.73 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 0.24 (0.11), residues: 5413 helix: 1.20 (0.12), residues: 1862 sheet: 0.37 (0.16), residues: 1007 loop : -0.67 (0.11), residues: 2544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP c 201 HIS 0.010 0.002 HIS j 56 PHE 0.032 0.003 PHE s 10 TYR 0.030 0.003 TYR d 4 ARG 0.017 0.001 ARG C 133 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 44245.40 seconds wall clock time: 766 minutes 47.88 seconds (46007.88 seconds total)