Starting phenix.real_space_refine on Wed Feb 21 00:02:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eti_24395/02_2024/8eti_24395.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.008 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 1812 5.49 5 S 97 5.16 5 C 49511 2.51 5 N 16965 2.21 5 O 22070 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "4 GLU 37": "OE1" <-> "OE2" Residue "4 GLU 89": "OE1" <-> "OE2" Residue "4 GLU 149": "OE1" <-> "OE2" Residue "A GLU 275": "OE1" <-> "OE2" Residue "A GLU 287": "OE1" <-> "OE2" Residue "E TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 176": "OE1" <-> "OE2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L GLU 114": "OE1" <-> "OE2" Residue "M GLU 9": "OE1" <-> "OE2" Residue "M GLU 20": "OE1" <-> "OE2" Residue "M GLU 97": "OE1" <-> "OE2" Residue "O GLU 184": "OE1" <-> "OE2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "P GLU 99": "OE1" <-> "OE2" Residue "P GLU 103": "OE1" <-> "OE2" Residue "P GLU 152": "OE1" <-> "OE2" Residue "P GLU 154": "OE1" <-> "OE2" Residue "Y GLU 37": "OE1" <-> "OE2" Residue "e GLU 80": "OE1" <-> "OE2" Residue "e GLU 92": "OE1" <-> "OE2" Residue "h GLU 22": "OE1" <-> "OE2" Residue "h GLU 62": "OE1" <-> "OE2" Residue "m GLU 251": "OE1" <-> "OE2" Residue "m GLU 255": "OE1" <-> "OE2" Residue "m GLU 257": "OE1" <-> "OE2" Residue "n GLU 75": "OE1" <-> "OE2" Residue "n GLU 83": "OE1" <-> "OE2" Residue "n PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 101": "OE1" <-> "OE2" Residue "n GLU 107": "OE1" <-> "OE2" Residue "v GLU 143": "OE1" <-> "OE2" Residue "v GLU 144": "OE1" <-> "OE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 90456 Number of models: 1 Model: "" Number of chains: 46 Chain: "1" Number of atoms: 33816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1579, 33816 Classifications: {'RNA': 1579} Modifications used: {'rna2p_pur': 171, 'rna2p_pyr': 102, 'rna3p_pur': 722, 'rna3p_pyr': 584} Link IDs: {'rna2p': 272, 'rna3p': 1306} Chain breaks: 28 Chain: "2" Number of atoms: 3229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 3229 Classifications: {'RNA': 152} Modifications used: {'rna2p_pur': 15, 'rna2p_pyr': 11, 'rna3p_pur': 62, 'rna3p_pyr': 64} Link IDs: {'rna2p': 25, 'rna3p': 126} Chain breaks: 1 Chain: "3" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1576 Classifications: {'peptide': 190} Link IDs: {'PTRANS': 7, 'TRANS': 182} Chain: "4" Number of atoms: 1762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1762 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 8, 'TRANS': 200} Chain: "5" Number of atoms: 2686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2686 Classifications: {'peptide': 340} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 325} Chain breaks: 1 Chain: "6" Number of atoms: 1717 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 1717 Classifications: {'RNA': 81} Modifications used: {'rna2p_pur': 13, 'rna2p_pyr': 15, 'rna3p_pur': 28, 'rna3p_pyr': 25} Link IDs: {'rna2p': 28, 'rna3p': 52} Chain breaks: 3 Chain: "A" Number of atoms: 1427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 1427 Classifications: {'peptide': 254} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 181} Link IDs: {'PTRANS': 12, 'TRANS': 241} Chain breaks: 1 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 665 Unresolved non-hydrogen angles: 845 Unresolved non-hydrogen dihedrals: 553 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 10, 'TYR:plan': 5, 'ASN:plan1': 12, 'TRP:plan': 1, 'HIS:plan': 6, 'PHE:plan': 12, 'GLU:plan': 11, 'ARG:plan': 15} Unresolved non-hydrogen planarities: 351 Chain: "B" Number of atoms: 2641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 332, 2641 Classifications: {'peptide': 332} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 318} Chain breaks: 1 Chain: "C" Number of atoms: 2571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 328, 2571 Classifications: {'peptide': 328} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 310} Chain breaks: 1 Chain: "D" Number of atoms: 1931 Number of conformers: 1 Conformer: "" Number of residues, atoms: 391, 1931 Classifications: {'peptide': 391} Incomplete info: {'truncation_to_alanine': 338} Link IDs: {'PTRANS': 16, 'TRANS': 374} Chain breaks: 2 Unresolved chain link angles: 16 Unresolved non-hydrogen bonds: 1241 Unresolved non-hydrogen angles: 1573 Unresolved non-hydrogen dihedrals: 1030 Unresolved non-hydrogen chiralities: 116 Planarities with less than four sites: {'GLN:plan1': 17, 'HIS:plan': 6, 'TYR:plan': 14, 'ASN:plan1': 19, 'TRP:plan': 1, 'ASP:plan': 19, 'PHE:plan': 22, 'GLU:plan': 21, 'ARG:plan': 21} Unresolved non-hydrogen planarities: 640 Chain: "E" Number of atoms: 1328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1328 Classifications: {'peptide': 170} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 156} Chain: "F" Number of atoms: 1939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1939 Classifications: {'peptide': 239} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 227} Chain: "G" Number of atoms: 1464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1464 Classifications: {'peptide': 186} Link IDs: {'PTRANS': 8, 'TRANS': 177} Chain: "H" Number of atoms: 902 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 902 Classifications: {'peptide': 183} Incomplete info: {'truncation_to_alanine': 164} Link IDs: {'PTRANS': 4, 'TRANS': 178} Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 569 Unresolved non-hydrogen angles: 726 Unresolved non-hydrogen dihedrals: 456 Unresolved non-hydrogen chiralities: 64 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 4, 'TYR:plan': 5, 'ASN:plan1': 16, 'TRP:plan': 1, 'ASP:plan': 7, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 13} Unresolved non-hydrogen planarities: 288 Chain: "J" Number of atoms: 564 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 564 Classifications: {'peptide': 113} Incomplete info: {'truncation_to_alanine': 100} Link IDs: {'PTRANS': 3, 'TRANS': 109} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 367 Unresolved non-hydrogen angles: 461 Unresolved non-hydrogen dihedrals: 300 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 2, 'TYR:plan': 4, 'ASN:plan1': 6, 'ASP:plan': 7, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 207 Chain: "K" Number of atoms: 1190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1190 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 213} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 225} Chain breaks: 1 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 728 Unresolved non-hydrogen angles: 920 Unresolved non-hydrogen dihedrals: 612 Unresolved non-hydrogen chiralities: 71 Planarities with less than four sites: {'GLN:plan1': 9, 'HIS:plan': 3, 'TYR:plan': 7, 'ASN:plan1': 11, 'TRP:plan': 3, 'ASP:plan': 8, 'PHE:plan': 7, 'GLU:plan': 13, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 328 Chain: "L" Number of atoms: 938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 938 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 9, 'TRANS': 105} Chain: "M" Number of atoms: 1007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1007 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 3, 'TRANS': 121} Chain: "N" Number of atoms: 1401 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1401 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 160} Chain breaks: 2 Chain: "O" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1557 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 186} Chain: "P" Number of atoms: 1154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1154 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 6, 'TRANS': 140} Chain breaks: 1 Chain: "Q" Number of atoms: 1057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1057 Classifications: {'peptide': 136} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 5, 'TRANS': 130} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 1395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1395 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 11, 'TRANS': 155} Chain breaks: 1 Chain: "V" Number of atoms: 624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 624 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 99} Link IDs: {'PTRANS': 7, 'TRANS': 119} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 353 Unresolved non-hydrogen angles: 447 Unresolved non-hydrogen dihedrals: 296 Unresolved non-hydrogen chiralities: 34 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 4, 'ASN:plan1': 7, 'TRP:plan': 2, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 162 Chain: "W" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 850 Classifications: {'peptide': 173} Incomplete info: {'truncation_to_alanine': 146} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 8 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 552 Unresolved non-hydrogen angles: 707 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 54 Planarities with less than four sites: {'GLN:plan1': 9, 'ARG:plan': 9, 'TYR:plan': 6, 'ASN:plan1': 5, 'TRP:plan': 2, 'ASP:plan': 6, 'PHE:plan': 12, 'GLU:plan': 6, 'HIS:plan': 4} Unresolved non-hydrogen planarities: 290 Chain: "X" Number of atoms: 750 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 750 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 64} Link IDs: {'PTRANS': 6, 'TRANS': 115} Chain breaks: 3 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 233 Unresolved non-hydrogen angles: 294 Unresolved non-hydrogen dihedrals: 193 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'ARG:plan': 3, 'TYR:plan': 2, 'ASN:plan1': 6, 'HIS:plan': 2, 'PHE:plan': 4, 'GLU:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 103 Chain: "Y" Number of atoms: 998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 998 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 4, 'TRANS': 120} Chain: "b" Number of atoms: 1939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 391, 1939 Classifications: {'peptide': 391} Incomplete info: {'truncation_to_alanine': 346} Link IDs: {'PTRANS': 14, 'TRANS': 376} Chain breaks: 3 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 1250 Unresolved non-hydrogen angles: 1597 Unresolved non-hydrogen dihedrals: 1022 Unresolved non-hydrogen chiralities: 127 Planarities with less than four sites: {'GLN:plan1': 17, 'HIS:plan': 8, 'TYR:plan': 15, 'ASN:plan1': 15, 'TRP:plan': 2, 'ASP:plan': 28, 'PHE:plan': 15, 'GLU:plan': 19, 'ARG:plan': 26} Unresolved non-hydrogen planarities: 656 Chain: "d" Number of atoms: 483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 483 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 89} Link IDs: {'PTRANS': 4, 'TRANS': 92} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 343 Unresolved non-hydrogen angles: 433 Unresolved non-hydrogen dihedrals: 288 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 4, 'PHE:plan': 2, 'GLU:plan': 5, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 186 Chain: "e" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 986 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 4, 'TRANS': 118} Chain: "f" Number of atoms: 839 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 839 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} Chain: "h" Number of atoms: 994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 994 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 116} Chain: "i" Number of atoms: 696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 696 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 81} Chain: "j" Number of atoms: 563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 563 Classifications: {'peptide': 71} Link IDs: {'PCIS': 1, 'PTRANS': 1, 'TRANS': 68} Chain: "m" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 859 Classifications: {'peptide': 121} Incomplete info: {'truncation_to_alanine': 44} Link IDs: {'PTRANS': 13, 'TRANS': 107} Chain breaks: 2 Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 172 Unresolved non-hydrogen angles: 218 Unresolved non-hydrogen dihedrals: 152 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'ASP:plan': 1, 'TYR:plan': 5, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 94 Chain: "n" Number of atoms: 2215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 369, 2215 Classifications: {'peptide': 369} Incomplete info: {'truncation_to_alanine': 218} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 348} Chain breaks: 1 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 835 Unresolved non-hydrogen angles: 1077 Unresolved non-hydrogen dihedrals: 720 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 7, 'TYR:plan': 12, 'ASN:plan1': 7, 'TRP:plan': 3, 'ASP:plan': 13, 'PHE:plan': 21, 'GLU:plan': 14, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 475 Chain: "o" Number of atoms: 666 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 666 Classifications: {'peptide': 134} Incomplete info: {'truncation_to_alanine': 119} Link IDs: {'PTRANS': 6, 'TRANS': 127} Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 471 Unresolved non-hydrogen angles: 588 Unresolved non-hydrogen dihedrals: 406 Unresolved non-hydrogen chiralities: 32 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 4, 'TYR:plan': 6, 'ASN:plan1': 5, 'HIS:plan': 7, 'PHE:plan': 7, 'GLU:plan': 8, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 253 Chain: "r" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 823 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 145} Link IDs: {'PTRANS': 5, 'TRANS': 160} Chain breaks: 3 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 554 Unresolved non-hydrogen angles: 688 Unresolved non-hydrogen dihedrals: 460 Unresolved non-hydrogen chiralities: 44 Planarities with less than four sites: {'GLN:plan1': 10, 'ASP:plan': 3, 'TYR:plan': 6, 'ASN:plan1': 8, 'HIS:plan': 5, 'PHE:plan': 3, 'GLU:plan': 15, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 288 Chain: "t" Number of atoms: 1115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1115 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 200} Link IDs: {'PTRANS': 7, 'TRANS': 217} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 780 Unresolved non-hydrogen angles: 976 Unresolved non-hydrogen dihedrals: 649 Unresolved non-hydrogen chiralities: 62 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 5, 'TYR:plan': 7, 'ASN:plan1': 17, 'TRP:plan': 1, 'ASP:plan': 5, 'PHE:plan': 10, 'GLU:plan': 21, 'ARG:plan': 22} Unresolved non-hydrogen planarities: 427 Chain: "u" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 546 Classifications: {'peptide': 110} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'PTRANS': 4, 'TRANS': 105} Chain breaks: 1 Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 393 Unresolved non-hydrogen angles: 491 Unresolved non-hydrogen dihedrals: 346 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 5, 'TYR:plan': 6, 'ASN:plan1': 6, 'TRP:plan': 1, 'ASP:plan': 3, 'PHE:plan': 6, 'GLU:plan': 2, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 221 Chain: "v" Number of atoms: 1299 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1299 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 7, 'TRANS': 153} Chain breaks: 1 Chain: "x" Number of atoms: 2503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2503 Classifications: {'peptide': 303} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 291} Chain: "y" Number of atoms: 1107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1107 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 189} Link IDs: {'PTRANS': 7, 'TRANS': 217} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 614 Unresolved non-hydrogen angles: 802 Unresolved non-hydrogen dihedrals: 474 Unresolved non-hydrogen chiralities: 79 Planarities with less than four sites: {'GLN:plan1': 9, 'HIS:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 13, 'PHE:plan': 7, 'GLU:plan': 16, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 335 Chain: "z" Number of atoms: 173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 173 Classifications: {'peptide': 35} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 1, 'TRANS': 33} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 125 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 115 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ASP:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 59 Chain: "T" Number of atoms: 175 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 175 Classifications: {'peptide': 23} Link IDs: {'PTRANS': 5, 'TRANS': 17} Chain: "j" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 78457 SG CYS j 19 97.717 109.878 172.551 1.00 25.11 S ATOM 78485 SG CYS j 22 100.284 110.485 169.750 1.00 22.23 S ATOM 78581 SG CYS j 34 99.284 106.940 170.462 1.00 23.35 S ATOM 78598 SG CYS j 37 101.179 108.716 173.068 1.00 19.70 S Time building chain proxies: 38.83, per 1000 atoms: 0.43 Number of scatterers: 90456 At special positions: 0 Unit cell: (236.38, 213.06, 320.12, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 97 16.00 P 1812 15.00 O 22070 8.00 N 16965 7.00 C 49511 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: 36.85 Conformation dependent library (CDL) restraints added in 8.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN j 101 " pdb="ZN ZN j 101 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 101 " - pdb=" SG CYS j 19 " pdb="ZN ZN j 101 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 101 " - pdb=" SG CYS j 34 " Number of angles added : 6 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14478 Finding SS restraints... Secondary structure from input PDB file: 294 helices and 83 sheets defined 40.7% alpha, 12.7% beta 508 base pairs and 929 stacking pairs defined. Time for finding SS restraints: 29.95 Creating SS restraints... Processing helix chain '3' and resid 66 through 70 removed outlier: 3.615A pdb=" N ARG 3 69 " --> pdb=" O THR 3 66 " (cutoff:3.500A) Processing helix chain '3' and resid 85 through 97 removed outlier: 3.744A pdb=" N GLN 3 95 " --> pdb=" O GLU 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 128 removed outlier: 3.501A pdb=" N LEU 3 115 " --> pdb=" O ARG 3 111 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR 3 118 " --> pdb=" O ARG 3 114 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ARG 3 124 " --> pdb=" O LEU 3 120 " (cutoff:3.500A) Processing helix chain '3' and resid 137 through 153 removed outlier: 3.522A pdb=" N ARG 3 143 " --> pdb=" O LYS 3 139 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU 3 144 " --> pdb=" O GLN 3 140 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ARG 3 149 " --> pdb=" O ALA 3 145 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LYS 3 150 " --> pdb=" O SER 3 146 " (cutoff:3.500A) Processing helix chain '3' and resid 156 through 171 removed outlier: 3.586A pdb=" N ILE 3 161 " --> pdb=" O LEU 3 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU 3 164 " --> pdb=" O ASN 3 160 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS 3 167 " --> pdb=" O LYS 3 163 " (cutoff:3.500A) Processing helix chain '3' and resid 185 through 192 Processing helix chain '4' and resid 7 through 12 removed outlier: 3.825A pdb=" N LEU 4 11 " --> pdb=" O PHE 4 7 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA 4 12 " --> pdb=" O ILE 4 8 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 7 through 12' Processing helix chain '4' and resid 15 through 31 removed outlier: 4.116A pdb=" N LYS 4 21 " --> pdb=" O LYS 4 17 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N SER 4 25 " --> pdb=" O LYS 4 21 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN 4 27 " --> pdb=" O LEU 4 23 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG 4 28 " --> pdb=" O GLU 4 24 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER 4 31 " --> pdb=" O GLN 4 27 " (cutoff:3.500A) Processing helix chain '4' and resid 37 through 45 Processing helix chain '4' and resid 46 through 54 removed outlier: 3.925A pdb=" N TYR 4 50 " --> pdb=" O LYS 4 46 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 70 removed outlier: 4.322A pdb=" N ASP 4 66 " --> pdb=" O GLN 4 62 " (cutoff:3.500A) Processing helix chain '4' and resid 71 through 75 Processing helix chain '4' and resid 79 through 91 removed outlier: 3.600A pdb=" N GLN 4 84 " --> pdb=" O ARG 4 80 " (cutoff:3.500A) Processing helix chain '4' and resid 99 through 125 removed outlier: 3.948A pdb=" N ASP 4 104 " --> pdb=" O ILE 4 100 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N LYS 4 105 " --> pdb=" O LEU 4 101 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LEU 4 108 " --> pdb=" O ASP 4 104 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU 4 109 " --> pdb=" O LYS 4 105 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N MET 4 110 " --> pdb=" O PHE 4 106 " (cutoff:3.500A) Processing helix chain '4' and resid 129 through 144 removed outlier: 3.913A pdb=" N VAL 4 133 " --> pdb=" O LEU 4 129 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA 4 135 " --> pdb=" O ASP 4 131 " (cutoff:3.500A) Processing helix chain '4' and resid 154 through 164 removed outlier: 4.167A pdb=" N LEU 4 158 " --> pdb=" O PRO 4 154 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N HIS 4 160 " --> pdb=" O GLY 4 156 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP 4 163 " --> pdb=" O PHE 4 159 " (cutoff:3.500A) Processing helix chain '4' and resid 166 through 173 removed outlier: 3.779A pdb=" N VAL 4 172 " --> pdb=" O GLU 4 168 " (cutoff:3.500A) Processing helix chain '4' and resid 183 through 193 removed outlier: 3.563A pdb=" N ILE 4 190 " --> pdb=" O PHE 4 186 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N SER 4 192 " --> pdb=" O SER 4 188 " (cutoff:3.500A) Processing helix chain '4' and resid 195 through 201 Processing helix chain '4' and resid 201 through 206 Processing helix chain '5' and resid 84 through 89 removed outlier: 4.072A pdb=" N THR 5 89 " --> pdb=" O SER 5 85 " (cutoff:3.500A) Processing helix chain '5' and resid 166 through 170 Processing helix chain 'A' and resid 54 through 68 removed outlier: 3.690A pdb=" N LEU A 60 " --> pdb=" O ARG A 56 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU A 61 " --> pdb=" O GLN A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 94 removed outlier: 4.185A pdb=" N LEU A 89 " --> pdb=" O GLN A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 103 through 107 removed outlier: 3.693A pdb=" N ARG A 106 " --> pdb=" O SER A 103 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 158 removed outlier: 3.680A pdb=" N ALA A 158 " --> pdb=" O THR A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 172 Processing helix chain 'A' and resid 251 through 253 No H-bonds generated for 'chain 'A' and resid 251 through 253' Processing helix chain 'A' and resid 254 through 273 removed outlier: 3.806A pdb=" N ILE A 258 " --> pdb=" O VAL A 254 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN A 261 " --> pdb=" O ALA A 257 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALA A 262 " --> pdb=" O ILE A 258 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR A 266 " --> pdb=" O ALA A 262 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL A 267 " --> pdb=" O ALA A 263 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG A 269 " --> pdb=" O ARG A 265 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 283 Processing helix chain 'B' and resid 111 through 116 Processing helix chain 'B' and resid 130 through 140 Processing helix chain 'B' and resid 140 through 155 removed outlier: 3.961A pdb=" N ILE B 144 " --> pdb=" O SER B 140 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TYR B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 197 Processing helix chain 'B' and resid 204 through 208 removed outlier: 3.578A pdb=" N SER B 207 " --> pdb=" O ASP B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 296 through 300 removed outlier: 4.052A pdb=" N ALA B 300 " --> pdb=" O ASP B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 352 Processing helix chain 'B' and resid 372 through 380 removed outlier: 3.705A pdb=" N LYS B 377 " --> pdb=" O PRO B 373 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN B 378 " --> pdb=" O ALA B 374 " (cutoff:3.500A) Processing helix chain 'C' and resid 25 through 30 removed outlier: 3.606A pdb=" N LYS C 29 " --> pdb=" O PHE C 26 " (cutoff:3.500A) Processing helix chain 'C' and resid 35 through 45 removed outlier: 3.592A pdb=" N ALA C 43 " --> pdb=" O SER C 39 " (cutoff:3.500A) Processing helix chain 'C' and resid 116 through 130 removed outlier: 3.522A pdb=" N ALA C 125 " --> pdb=" O ARG C 121 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 139 removed outlier: 3.683A pdb=" N LEU C 137 " --> pdb=" O VAL C 133 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU C 138 " --> pdb=" O PRO C 134 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA C 139 " --> pdb=" O SER C 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 133 through 139' Processing helix chain 'C' and resid 155 through 161 removed outlier: 3.661A pdb=" N PHE C 161 " --> pdb=" O VAL C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 166 Processing helix chain 'C' and resid 167 through 174 Processing helix chain 'C' and resid 176 through 185 removed outlier: 3.838A pdb=" N VAL C 180 " --> pdb=" O ALA C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 194 through 198 removed outlier: 4.092A pdb=" N ASN C 198 " --> pdb=" O LYS C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 222 Processing helix chain 'C' and resid 236 through 241 Processing helix chain 'C' and resid 242 through 245 Processing helix chain 'C' and resid 254 through 258 Processing helix chain 'C' and resid 259 through 264 removed outlier: 3.791A pdb=" N PHE C 264 " --> pdb=" O LEU C 260 " (cutoff:3.500A) Processing helix chain 'C' and resid 325 through 331 Processing helix chain 'C' and resid 353 through 361 Processing helix chain 'D' and resid 97 through 108 Processing helix chain 'D' and resid 113 through 118 Processing helix chain 'D' and resid 119 through 125 removed outlier: 3.503A pdb=" N ALA D 125 " --> pdb=" O PRO D 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 138 through 155 removed outlier: 3.887A pdb=" N PHE D 143 " --> pdb=" O LYS D 139 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LEU D 144 " --> pdb=" O THR D 140 " (cutoff:3.500A) Proline residue: D 146 - end of helix removed outlier: 3.508A pdb=" N GLU D 149 " --> pdb=" O ILE D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 185 removed outlier: 3.837A pdb=" N VAL D 180 " --> pdb=" O GLN D 176 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU D 185 " --> pdb=" O ALA D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 188 No H-bonds generated for 'chain 'D' and resid 186 through 188' Processing helix chain 'D' and resid 204 through 209 removed outlier: 3.577A pdb=" N LEU D 208 " --> pdb=" O GLU D 204 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 227 removed outlier: 3.878A pdb=" N GLN D 227 " --> pdb=" O LEU D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 249 Processing helix chain 'D' and resid 250 through 252 No H-bonds generated for 'chain 'D' and resid 250 through 252' Processing helix chain 'D' and resid 255 through 261 removed outlier: 3.636A pdb=" N MET D 261 " --> pdb=" O MET D 257 " (cutoff:3.500A) Processing helix chain 'D' and resid 322 through 334 removed outlier: 3.938A pdb=" N LEU D 326 " --> pdb=" O LYS D 322 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU D 327 " --> pdb=" O ARG D 323 " (cutoff:3.500A) Processing helix chain 'D' and resid 345 through 359 removed outlier: 3.542A pdb=" N MET D 352 " --> pdb=" O SER D 348 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU D 354 " --> pdb=" O LYS D 350 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 385 Processing helix chain 'D' and resid 394 through 398 Processing helix chain 'D' and resid 416 through 425 removed outlier: 3.554A pdb=" N TYR D 420 " --> pdb=" O ASP D 416 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ILE D 421 " --> pdb=" O PRO D 417 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N VAL D 424 " --> pdb=" O TYR D 420 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N GLY D 425 " --> pdb=" O ILE D 421 " (cutoff:3.500A) Processing helix chain 'D' and resid 446 through 455 Processing helix chain 'D' and resid 465 through 469 Processing helix chain 'D' and resid 474 through 483 removed outlier: 3.673A pdb=" N VAL D 480 " --> pdb=" O LEU D 476 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N SER D 481 " --> pdb=" O GLU D 477 " (cutoff:3.500A) Processing helix chain 'D' and resid 483 through 503 removed outlier: 3.534A pdb=" N TYR D 494 " --> pdb=" O ALA D 490 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER D 496 " --> pdb=" O ASP D 492 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN D 499 " --> pdb=" O ARG D 495 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N TYR D 501 " --> pdb=" O TYR D 497 " (cutoff:3.500A) Processing helix chain 'D' and resid 511 through 515 removed outlier: 3.741A pdb=" N LEU D 515 " --> pdb=" O ILE D 512 " (cutoff:3.500A) Processing helix chain 'D' and resid 518 through 523 removed outlier: 3.859A pdb=" N LYS D 522 " --> pdb=" O ALA D 518 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N SER D 523 " --> pdb=" O LYS D 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 518 through 523' Processing helix chain 'E' and resid 85 through 90 Processing helix chain 'E' and resid 115 through 119 removed outlier: 3.687A pdb=" N LYS E 118 " --> pdb=" O SER E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 135 through 140 Processing helix chain 'E' and resid 150 through 163 Processing helix chain 'E' and resid 164 through 171 removed outlier: 3.777A pdb=" N ILE E 171 " --> pdb=" O ALA E 167 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 180 removed outlier: 3.766A pdb=" N ALA E 179 " --> pdb=" O LYS E 175 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ALA E 180 " --> pdb=" O GLU E 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 16 through 42 removed outlier: 3.771A pdb=" N ALA F 25 " --> pdb=" O LYS F 21 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS F 27 " --> pdb=" O THR F 23 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG F 30 " --> pdb=" O GLN F 26 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE F 33 " --> pdb=" O SER F 29 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ALA F 36 " --> pdb=" O GLN F 32 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA F 38 " --> pdb=" O VAL F 34 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LYS F 40 " --> pdb=" O ALA F 36 " (cutoff:3.500A) Processing helix chain 'F' and resid 45 through 80 removed outlier: 3.807A pdb=" N GLU F 49 " --> pdb=" O GLN F 45 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ALA F 52 " --> pdb=" O ARG F 48 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA F 57 " --> pdb=" O LYS F 53 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG F 63 " --> pdb=" O GLU F 59 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLU F 68 " --> pdb=" O ALA F 64 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLN F 69 " --> pdb=" O ALA F 65 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA F 73 " --> pdb=" O GLN F 69 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA F 76 " --> pdb=" O LEU F 72 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA F 78 " --> pdb=" O ARG F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 103 through 112 removed outlier: 3.800A pdb=" N ILE F 109 " --> pdb=" O LYS F 105 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET F 110 " --> pdb=" O ALA F 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 127 through 135 removed outlier: 3.840A pdb=" N MET F 133 " --> pdb=" O ALA F 129 " (cutoff:3.500A) Processing helix chain 'F' and resid 136 through 140 Proline residue: F 139 - end of helix No H-bonds generated for 'chain 'F' and resid 136 through 140' Processing helix chain 'F' and resid 149 through 157 removed outlier: 4.252A pdb=" N ILE F 155 " --> pdb=" O VAL F 151 " (cutoff:3.500A) Processing helix chain 'F' and resid 172 through 181 removed outlier: 3.659A pdb=" N ILE F 176 " --> pdb=" O ASP F 172 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ALA F 179 " --> pdb=" O ILE F 175 " (cutoff:3.500A) Processing helix chain 'F' and resid 182 through 184 No H-bonds generated for 'chain 'F' and resid 182 through 184' Processing helix chain 'F' and resid 187 through 197 Processing helix chain 'F' and resid 201 through 207 Processing helix chain 'F' and resid 228 through 232 Processing helix chain 'F' and resid 242 through 250 removed outlier: 4.476A pdb=" N LYS F 248 " --> pdb=" O GLY F 244 " (cutoff:3.500A) Processing helix chain 'G' and resid 55 through 60 Processing helix chain 'G' and resid 60 through 69 removed outlier: 3.883A pdb=" N ASN G 66 " --> pdb=" O ARG G 62 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU G 67 " --> pdb=" O LYS G 63 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU G 69 " --> pdb=" O LEU G 65 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 77 removed outlier: 3.999A pdb=" N GLN G 77 " --> pdb=" O PRO G 73 " (cutoff:3.500A) Processing helix chain 'G' and resid 89 through 95 Processing helix chain 'G' and resid 101 through 117 removed outlier: 3.664A pdb=" N LYS G 106 " --> pdb=" O ALA G 102 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ALA G 115 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL G 116 " --> pdb=" O GLU G 112 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA G 117 " --> pdb=" O ALA G 113 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 126 removed outlier: 3.524A pdb=" N SER G 126 " --> pdb=" O GLN G 123 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 145 removed outlier: 3.851A pdb=" N ALA G 141 " --> pdb=" O ASN G 137 " (cutoff:3.500A) Processing helix chain 'G' and resid 159 through 163 removed outlier: 3.528A pdb=" N VAL G 163 " --> pdb=" O ILE G 160 " (cutoff:3.500A) Processing helix chain 'G' and resid 165 through 174 Processing helix chain 'G' and resid 182 through 190 removed outlier: 3.607A pdb=" N VAL G 189 " --> pdb=" O ARG G 185 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE G 190 " --> pdb=" O LEU G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 222 removed outlier: 3.689A pdb=" N SER G 213 " --> pdb=" O ASN G 209 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER G 216 " --> pdb=" O ALA G 212 " (cutoff:3.500A) Processing helix chain 'H' and resid 21 through 23 No H-bonds generated for 'chain 'H' and resid 21 through 23' Processing helix chain 'H' and resid 61 through 66 Processing helix chain 'H' and resid 67 through 84 removed outlier: 3.520A pdb=" N VAL H 71 " --> pdb=" O CYS H 67 " (cutoff:3.500A) Processing helix chain 'H' and resid 114 through 118 Processing helix chain 'H' and resid 148 through 163 removed outlier: 3.634A pdb=" N CYS H 163 " --> pdb=" O ILE H 159 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 107 Processing helix chain 'J' and resid 114 through 119 Processing helix chain 'J' and resid 134 through 161 removed outlier: 3.639A pdb=" N ARG J 138 " --> pdb=" O ASP J 134 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 205 removed outlier: 3.923A pdb=" N LYS J 190 " --> pdb=" O GLN J 186 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU J 191 " --> pdb=" O GLU J 187 " (cutoff:3.500A) Processing helix chain 'K' and resid 15 through 27 Processing helix chain 'K' and resid 94 through 105 removed outlier: 4.382A pdb=" N TYR K 98 " --> pdb=" O PRO K 94 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP K 100 " --> pdb=" O ARG K 96 " (cutoff:3.500A) Processing helix chain 'K' and resid 117 through 123 Processing helix chain 'K' and resid 126 through 137 removed outlier: 4.035A pdb=" N PHE K 137 " --> pdb=" O LEU K 133 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 148 Proline residue: K 148 - end of helix No H-bonds generated for 'chain 'K' and resid 145 through 148' Processing helix chain 'K' and resid 149 through 154 removed outlier: 3.727A pdb=" N ILE K 153 " --> pdb=" O MET K 149 " (cutoff:3.500A) Processing helix chain 'K' and resid 155 through 160 Processing helix chain 'K' and resid 174 through 187 removed outlier: 3.605A pdb=" N GLU K 181 " --> pdb=" O GLN K 177 " (cutoff:3.500A) Processing helix chain 'K' and resid 209 through 228 Processing helix chain 'K' and resid 231 through 234 removed outlier: 3.562A pdb=" N LYS K 234 " --> pdb=" O ASP K 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 231 through 234' Processing helix chain 'K' and resid 256 through 265 Processing helix chain 'L' and resid 27 through 46 removed outlier: 3.667A pdb=" N ALA L 43 " --> pdb=" O ARG L 39 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS L 45 " --> pdb=" O THR L 41 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE L 46 " --> pdb=" O LYS L 42 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 82 Processing helix chain 'L' and resid 86 through 91 removed outlier: 4.563A pdb=" N SER L 91 " --> pdb=" O ARG L 87 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 123 removed outlier: 4.246A pdb=" N ASN L 112 " --> pdb=" O SER L 108 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU L 114 " --> pdb=" O GLN L 110 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG L 115 " --> pdb=" O ARG L 111 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N VAL L 118 " --> pdb=" O GLU L 114 " (cutoff:3.500A) Processing helix chain 'M' and resid 52 through 54 No H-bonds generated for 'chain 'M' and resid 52 through 54' Processing helix chain 'M' and resid 70 through 81 Processing helix chain 'M' and resid 90 through 102 removed outlier: 3.527A pdb=" N LYS M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 106 through 122 removed outlier: 4.067A pdb=" N MET M 114 " --> pdb=" O ARG M 110 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU M 122 " --> pdb=" O LYS M 118 " (cutoff:3.500A) Processing helix chain 'M' and resid 123 through 125 No H-bonds generated for 'chain 'M' and resid 123 through 125' Processing helix chain 'N' and resid 3 through 11 removed outlier: 3.559A pdb=" N ALA N 11 " --> pdb=" O LEU N 7 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 33 Processing helix chain 'N' and resid 46 through 52 Processing helix chain 'N' and resid 97 through 110 removed outlier: 3.623A pdb=" N VAL N 106 " --> pdb=" O ALA N 102 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 152 removed outlier: 3.612A pdb=" N VAL N 152 " --> pdb=" O ASN N 149 " (cutoff:3.500A) Processing helix chain 'N' and resid 153 through 157 removed outlier: 3.508A pdb=" N LYS N 157 " --> pdb=" O PRO N 154 " (cutoff:3.500A) Processing helix chain 'N' and resid 158 through 163 removed outlier: 3.646A pdb=" N ARG N 162 " --> pdb=" O HIS N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 172 removed outlier: 3.824A pdb=" N LYS N 170 " --> pdb=" O SER N 166 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG N 172 " --> pdb=" O GLY N 168 " (cutoff:3.500A) Processing helix chain 'O' and resid 16 through 30 removed outlier: 3.867A pdb=" N SER O 22 " --> pdb=" O GLY O 18 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS O 26 " --> pdb=" O SER O 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 38 through 41 Processing helix chain 'O' and resid 47 through 60 removed outlier: 4.258A pdb=" N ASN O 51 " --> pdb=" O HIS O 47 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LYS O 52 " --> pdb=" O PHE O 48 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS O 54 " --> pdb=" O ARG O 50 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N TYR O 58 " --> pdb=" O LYS O 54 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG O 60 " --> pdb=" O LEU O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 66 through 70 removed outlier: 3.719A pdb=" N GLY O 70 " --> pdb=" O PRO O 67 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 85 removed outlier: 3.602A pdb=" N PHE O 81 " --> pdb=" O PRO O 77 " (cutoff:3.500A) Processing helix chain 'O' and resid 95 through 100 Processing helix chain 'O' and resid 101 through 103 No H-bonds generated for 'chain 'O' and resid 101 through 103' Processing helix chain 'O' and resid 110 through 115 removed outlier: 4.017A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) Processing helix chain 'O' and resid 125 through 130 Processing helix chain 'O' and resid 139 through 143 Processing helix chain 'O' and resid 144 through 147 Processing helix chain 'O' and resid 150 through 186 removed outlier: 3.793A pdb=" N VAL O 154 " --> pdb=" O TYR O 150 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU O 159 " --> pdb=" O ALA O 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL O 163 " --> pdb=" O GLU O 159 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA O 171 " --> pdb=" O ALA O 167 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS O 178 " --> pdb=" O ALA O 174 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE O 179 " --> pdb=" O LYS O 175 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLU O 184 " --> pdb=" O ALA O 180 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 192 removed outlier: 3.668A pdb=" N LYS O 191 " --> pdb=" O PRO O 187 " (cutoff:3.500A) Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.846A pdb=" N SER P 29 " --> pdb=" O HIS P 25 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG P 30 " --> pdb=" O PHE P 26 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N GLU P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL P 32 " --> pdb=" O ASN P 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 53 removed outlier: 3.730A pdb=" N ASN P 50 " --> pdb=" O ILE P 46 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL P 51 " --> pdb=" O PHE P 47 " (cutoff:3.500A) Processing helix chain 'P' and resid 71 through 76 removed outlier: 4.181A pdb=" N LYS P 74 " --> pdb=" O ALA P 71 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N PHE P 76 " --> pdb=" O GLY P 73 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 106 removed outlier: 3.544A pdb=" N ASN P 97 " --> pdb=" O ASP P 93 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ALA P 102 " --> pdb=" O ALA P 98 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ALA P 104 " --> pdb=" O ALA P 100 " (cutoff:3.500A) Processing helix chain 'P' and resid 108 through 110 No H-bonds generated for 'chain 'P' and resid 108 through 110' Processing helix chain 'Q' and resid 25 through 36 removed outlier: 3.537A pdb=" N VAL Q 29 " --> pdb=" O LEU Q 25 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE Q 34 " --> pdb=" O LYS Q 30 " (cutoff:3.500A) Processing helix chain 'Q' and resid 43 through 52 removed outlier: 4.565A pdb=" N LYS Q 49 " --> pdb=" O LYS Q 45 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG Q 50 " --> pdb=" O ALA Q 46 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N PHE Q 52 " --> pdb=" O LEU Q 48 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 71 removed outlier: 3.592A pdb=" N SER Q 71 " --> pdb=" O ALA Q 67 " (cutoff:3.500A) Processing helix chain 'Q' and resid 111 through 116 removed outlier: 3.608A pdb=" N LEU Q 116 " --> pdb=" O ARG Q 112 " (cutoff:3.500A) Processing helix chain 'Q' and resid 117 through 119 No H-bonds generated for 'chain 'Q' and resid 117 through 119' Processing helix chain 'Q' and resid 124 through 130 Processing helix chain 'S' and resid 32 through 48 removed outlier: 3.701A pdb=" N ALA S 36 " --> pdb=" O ASN S 32 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER S 38 " --> pdb=" O SER S 34 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TRP S 41 " --> pdb=" O LYS S 37 " (cutoff:3.500A) Processing helix chain 'S' and resid 97 through 113 removed outlier: 3.559A pdb=" N VAL S 102 " --> pdb=" O ARG S 98 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU S 103 " --> pdb=" O VAL S 99 " (cutoff:3.500A) Processing helix chain 'S' and resid 136 through 142 removed outlier: 3.543A pdb=" N LEU S 142 " --> pdb=" O TYR S 138 " (cutoff:3.500A) Processing helix chain 'V' and resid 121 through 128 removed outlier: 3.675A pdb=" N ASP V 126 " --> pdb=" O LYS V 122 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU V 127 " --> pdb=" O GLU V 123 " (cutoff:3.500A) Processing helix chain 'V' and resid 128 through 134 removed outlier: 3.939A pdb=" N ASN V 134 " --> pdb=" O ARG V 130 " (cutoff:3.500A) Processing helix chain 'W' and resid 21 through 35 Processing helix chain 'W' and resid 49 through 59 removed outlier: 3.807A pdb=" N LEU W 53 " --> pdb=" O ARG W 49 " (cutoff:3.500A) Processing helix chain 'W' and resid 71 through 78 Processing helix chain 'W' and resid 89 through 95 Processing helix chain 'W' and resid 113 through 119 Processing helix chain 'W' and resid 161 through 169 removed outlier: 3.816A pdb=" N ARG W 166 " --> pdb=" O GLU W 162 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY W 169 " --> pdb=" O VAL W 165 " (cutoff:3.500A) Processing helix chain 'W' and resid 195 through 205 removed outlier: 3.533A pdb=" N LEU W 204 " --> pdb=" O ARG W 200 " (cutoff:3.500A) Processing helix chain 'X' and resid 3 through 8 Processing helix chain 'X' and resid 12 through 16 Processing helix chain 'X' and resid 57 through 62 removed outlier: 4.820A pdb=" N ILE X 62 " --> pdb=" O GLU X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 68 through 77 removed outlier: 3.651A pdb=" N LYS X 73 " --> pdb=" O GLU X 69 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLU X 76 " --> pdb=" O MET X 72 " (cutoff:3.500A) Processing helix chain 'X' and resid 90 through 101 removed outlier: 3.828A pdb=" N GLU X 96 " --> pdb=" O PHE X 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 132 through 138 Processing helix chain 'Y' and resid 10 through 20 removed outlier: 3.750A pdb=" N PHE Y 19 " --> pdb=" O ARG Y 15 " (cutoff:3.500A) Processing helix chain 'Y' and resid 24 through 29 removed outlier: 4.160A pdb=" N VAL Y 28 " --> pdb=" O SER Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 111 through 119 Processing helix chain 'b' and resid 14 through 29 Processing helix chain 'b' and resid 39 through 69 removed outlier: 3.721A pdb=" N LYS b 50 " --> pdb=" O PHE b 46 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 88 removed outlier: 3.544A pdb=" N TYR b 87 " --> pdb=" O LEU b 83 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP b 88 " --> pdb=" O ASN b 84 " (cutoff:3.500A) Processing helix chain 'b' and resid 88 through 118 removed outlier: 3.609A pdb=" N THR b 101 " --> pdb=" O SER b 97 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA b 102 " --> pdb=" O GLN b 98 " (cutoff:3.500A) Processing helix chain 'b' and resid 122 through 144 removed outlier: 3.690A pdb=" N LEU b 134 " --> pdb=" O LYS b 130 " (cutoff:3.500A) Processing helix chain 'b' and resid 146 through 161 removed outlier: 3.639A pdb=" N PHE b 150 " --> pdb=" O SER b 146 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU b 151 " --> pdb=" O SER b 147 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN b 153 " --> pdb=" O GLU b 149 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 187 Processing helix chain 'b' and resid 235 through 246 removed outlier: 3.925A pdb=" N HIS b 246 " --> pdb=" O THR b 242 " (cutoff:3.500A) Processing helix chain 'b' and resid 264 through 275 Processing helix chain 'b' and resid 306 through 311 Processing helix chain 'b' and resid 328 through 344 Processing helix chain 'b' and resid 398 through 407 removed outlier: 3.626A pdb=" N GLY b 407 " --> pdb=" O GLU b 403 " (cutoff:3.500A) Processing helix chain 'b' and resid 424 through 430 Processing helix chain 'b' and resid 448 through 465 Processing helix chain 'd' and resid 21 through 25 Processing helix chain 'd' and resid 32 through 49 Processing helix chain 'd' and resid 57 through 67 removed outlier: 4.027A pdb=" N ARG d 67 " --> pdb=" O GLU d 63 " (cutoff:3.500A) Processing helix chain 'e' and resid 51 through 55 removed outlier: 3.576A pdb=" N TYR e 54 " --> pdb=" O LYS e 51 " (cutoff:3.500A) Processing helix chain 'e' and resid 79 through 84 removed outlier: 4.217A pdb=" N MET e 84 " --> pdb=" O LEU e 81 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 110 removed outlier: 3.557A pdb=" N GLU e 104 " --> pdb=" O ARG e 100 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE e 105 " --> pdb=" O LYS e 101 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU e 107 " --> pdb=" O VAL e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 41 through 45 removed outlier: 3.914A pdb=" N PHE f 44 " --> pdb=" O GLU f 41 " (cutoff:3.500A) Processing helix chain 'h' and resid 12 through 31 removed outlier: 4.105A pdb=" N GLN h 21 " --> pdb=" O ALA h 17 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLU h 22 " --> pdb=" O GLU h 18 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU h 23 " --> pdb=" O GLN h 19 " (cutoff:3.500A) Processing helix chain 'h' and resid 31 through 37 removed outlier: 3.791A pdb=" N ILE h 35 " --> pdb=" O ARG h 31 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 72 removed outlier: 3.545A pdb=" N ILE h 56 " --> pdb=" O ASP h 52 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR h 58 " --> pdb=" O ALA h 54 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU h 66 " --> pdb=" O GLU h 62 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA h 67 " --> pdb=" O SER h 63 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU h 70 " --> pdb=" O LEU h 66 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 92 Processing helix chain 'h' and resid 95 through 100 Processing helix chain 'h' and resid 104 through 109 Processing helix chain 'i' and resid 32 through 46 removed outlier: 3.889A pdb=" N GLU i 44 " --> pdb=" O SER i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 61 Processing helix chain 'i' and resid 63 through 76 Processing helix chain 'i' and resid 77 through 99 removed outlier: 4.279A pdb=" N ILE i 85 " --> pdb=" O ALA i 81 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SER i 90 " --> pdb=" O GLU i 86 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL i 91 " --> pdb=" O GLU i 87 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N LEU i 97 " --> pdb=" O GLN i 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 55 removed outlier: 3.892A pdb=" N ARG j 55 " --> pdb=" O ALA j 51 " (cutoff:3.500A) Processing helix chain 'j' and resid 66 through 75 removed outlier: 3.513A pdb=" N HIS j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N SER j 73 " --> pdb=" O LYS j 69 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS j 75 " --> pdb=" O HIS j 71 " (cutoff:3.500A) Processing helix chain 'm' and resid 221 through 225 removed outlier: 3.744A pdb=" N ARG m 224 " --> pdb=" O PRO m 221 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 244 removed outlier: 3.516A pdb=" N ARG m 243 " --> pdb=" O ALA m 239 " (cutoff:3.500A) Processing helix chain 'm' and resid 249 through 256 removed outlier: 3.656A pdb=" N ARG m 256 " --> pdb=" O GLN m 252 " (cutoff:3.500A) Processing helix chain 'm' and resid 328 through 342 removed outlier: 3.882A pdb=" N TYR m 341 " --> pdb=" O CYS m 337 " (cutoff:3.500A) Processing helix chain 'n' and resid 11 through 15 removed outlier: 4.006A pdb=" N ILE n 15 " --> pdb=" O GLY n 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 11 through 15' Processing helix chain 'n' and resid 19 through 27 Processing helix chain 'n' and resid 29 through 37 removed outlier: 3.586A pdb=" N ILE n 36 " --> pdb=" O ASP n 32 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N CYS n 37 " --> pdb=" O PHE n 33 " (cutoff:3.500A) Processing helix chain 'n' and resid 49 through 54 Processing helix chain 'n' and resid 66 through 70 Processing helix chain 'n' and resid 76 through 96 removed outlier: 3.546A pdb=" N ARG n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N PHE n 87 " --> pdb=" O GLU n 83 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA n 88 " --> pdb=" O TYR n 84 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS n 93 " --> pdb=" O ARG n 89 " (cutoff:3.500A) Processing helix chain 'n' and resid 99 through 109 removed outlier: 3.586A pdb=" N ALA n 103 " --> pdb=" O GLU n 99 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU n 106 " --> pdb=" O THR n 102 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLU n 107 " --> pdb=" O ALA n 103 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA n 108 " --> pdb=" O LYS n 104 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG n 109 " --> pdb=" O ARG n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 116 through 123 removed outlier: 4.101A pdb=" N GLU n 121 " --> pdb=" O HIS n 117 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ARG n 122 " --> pdb=" O ILE n 118 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR n 123 " --> pdb=" O ILE n 119 " (cutoff:3.500A) Processing helix chain 'n' and resid 125 through 132 Processing helix chain 'n' and resid 133 through 143 Processing helix chain 'n' and resid 153 through 175 removed outlier: 3.577A pdb=" N ALA n 158 " --> pdb=" O ALA n 154 " (cutoff:3.500A) Processing helix chain 'n' and resid 215 through 242 removed outlier: 3.576A pdb=" N ALA n 228 " --> pdb=" O GLU n 224 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU n 229 " --> pdb=" O PHE n 225 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN n 239 " --> pdb=" O PHE n 235 " (cutoff:3.500A) Processing helix chain 'n' and resid 250 through 256 Processing helix chain 'n' and resid 258 through 261 Processing helix chain 'n' and resid 365 through 376 Processing helix chain 'n' and resid 420 through 431 removed outlier: 3.832A pdb=" N VAL n 424 " --> pdb=" O GLN n 420 " (cutoff:3.500A) Processing helix chain 'o' and resid 117 through 126 Processing helix chain 'o' and resid 127 through 129 No H-bonds generated for 'chain 'o' and resid 127 through 129' Processing helix chain 'o' and resid 155 through 164 Processing helix chain 'o' and resid 187 through 192 removed outlier: 4.112A pdb=" N PHE o 191 " --> pdb=" O GLU o 188 " (cutoff:3.500A) Processing helix chain 'o' and resid 202 through 212 Processing helix chain 'o' and resid 216 through 224 removed outlier: 3.590A pdb=" N LEU o 223 " --> pdb=" O LYS o 219 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE o 224 " --> pdb=" O ALA o 220 " (cutoff:3.500A) Processing helix chain 'o' and resid 226 through 238 removed outlier: 3.673A pdb=" N LEU o 238 " --> pdb=" O LYS o 234 " (cutoff:3.500A) Processing helix chain 'r' and resid 7 through 15 Processing helix chain 'r' and resid 19 through 41 removed outlier: 3.958A pdb=" N LYS r 24 " --> pdb=" O HIS r 20 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ALA r 32 " --> pdb=" O ALA r 28 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N SER r 36 " --> pdb=" O ALA r 32 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU r 37 " --> pdb=" O HIS r 33 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 73 Processing helix chain 'r' and resid 205 through 212 Processing helix chain 'r' and resid 247 through 252 Processing helix chain 't' and resid 26 through 47 removed outlier: 3.582A pdb=" N LYS t 39 " --> pdb=" O GLN t 35 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU t 41 " --> pdb=" O ILE t 37 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 76 removed outlier: 4.087A pdb=" N PHE t 57 " --> pdb=" O ARG t 53 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ILE t 58 " --> pdb=" O ALA t 54 " (cutoff:3.500A) Processing helix chain 't' and resid 102 through 112 Processing helix chain 't' and resid 126 through 134 Processing helix chain 't' and resid 146 through 158 removed outlier: 3.546A pdb=" N VAL t 150 " --> pdb=" O ASN t 146 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR t 155 " --> pdb=" O ARG t 151 " (cutoff:3.500A) Processing helix chain 't' and resid 171 through 179 removed outlier: 3.635A pdb=" N ILE t 175 " --> pdb=" O ASP t 171 " (cutoff:3.500A) Processing helix chain 't' and resid 186 through 196 Processing helix chain 't' and resid 199 through 208 removed outlier: 4.462A pdb=" N GLU t 203 " --> pdb=" O SER t 199 " (cutoff:3.500A) Processing helix chain 't' and resid 238 through 249 removed outlier: 3.578A pdb=" N ASN t 242 " --> pdb=" O GLY t 238 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL t 249 " --> pdb=" O ILE t 245 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 43 Processing helix chain 'u' and resid 45 through 49 removed outlier: 3.680A pdb=" N VAL u 49 " --> pdb=" O PRO u 46 " (cutoff:3.500A) Processing helix chain 'u' and resid 52 through 58 removed outlier: 3.942A pdb=" N ARG u 56 " --> pdb=" O THR u 52 " (cutoff:3.500A) Processing helix chain 'u' and resid 67 through 71 removed outlier: 3.970A pdb=" N ALA u 70 " --> pdb=" O THR u 67 " (cutoff:3.500A) Processing helix chain 'u' and resid 83 through 114 removed outlier: 3.721A pdb=" N MET u 94 " --> pdb=" O THR u 90 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS u 95 " --> pdb=" O LEU u 91 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ARG u 96 " --> pdb=" O ASN u 92 " (cutoff:3.500A) Processing helix chain 'v' and resid 3 through 12 removed outlier: 3.725A pdb=" N ASN v 8 " --> pdb=" O PRO v 4 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS v 9 " --> pdb=" O ARG v 5 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLN v 10 " --> pdb=" O GLN v 6 " (cutoff:3.500A) Processing helix chain 'v' and resid 34 through 40 Processing helix chain 'v' and resid 45 through 51 Processing helix chain 'v' and resid 136 through 152 removed outlier: 3.508A pdb=" N GLU v 142 " --> pdb=" O VAL v 138 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS v 148 " --> pdb=" O GLU v 144 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ALA v 149 " --> pdb=" O ALA v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 160 through 175 removed outlier: 3.918A pdb=" N LYS v 173 " --> pdb=" O ARG v 169 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR v 174 " --> pdb=" O LEU v 170 " (cutoff:3.500A) Processing helix chain 'v' and resid 178 through 182 removed outlier: 3.648A pdb=" N SER v 181 " --> pdb=" O ASP v 178 " (cutoff:3.500A) Processing helix chain 'v' and resid 196 through 207 removed outlier: 3.532A pdb=" N LYS v 206 " --> pdb=" O TYR v 202 " (cutoff:3.500A) Processing helix chain 'x' and resid 12 through 37 removed outlier: 3.507A pdb=" N GLN x 20 " --> pdb=" O LYS x 16 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS x 23 " --> pdb=" O HIS x 19 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS x 25 " --> pdb=" O LYS x 21 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU x 26 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU x 31 " --> pdb=" O GLU x 27 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG x 32 " --> pdb=" O ARG x 28 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS x 34 " --> pdb=" O LYS x 30 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU x 35 " --> pdb=" O GLU x 31 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU x 36 " --> pdb=" O ARG x 32 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLU x 37 " --> pdb=" O ALA x 33 " (cutoff:3.500A) Processing helix chain 'x' and resid 39 through 50 removed outlier: 3.950A pdb=" N LYS x 43 " --> pdb=" O ASP x 39 " (cutoff:3.500A) Processing helix chain 'x' and resid 54 through 58 Processing helix chain 'x' and resid 71 through 79 removed outlier: 3.661A pdb=" N GLN x 75 " --> pdb=" O ASP x 71 " (cutoff:3.500A) Processing helix chain 'x' and resid 83 through 87 Processing helix chain 'x' and resid 105 through 110 Processing helix chain 'x' and resid 113 through 119 Processing helix chain 'x' and resid 132 through 142 removed outlier: 3.721A pdb=" N GLU x 138 " --> pdb=" O HIS x 134 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LYS x 142 " --> pdb=" O GLU x 138 " (cutoff:3.500A) Processing helix chain 'x' and resid 207 through 217 removed outlier: 4.796A pdb=" N ARG x 213 " --> pdb=" O MET x 209 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 17 removed outlier: 4.114A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 31 through 43 removed outlier: 3.999A pdb=" N TYR y 35 " --> pdb=" O SER y 31 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 removed outlier: 3.633A pdb=" N THR y 63 " --> pdb=" O ILE y 59 " (cutoff:3.500A) Processing helix chain 'y' and resid 77 through 88 Processing helix chain 'y' and resid 103 through 108 Processing helix chain 'y' and resid 122 through 133 Processing helix chain 'y' and resid 141 through 145 removed outlier: 3.610A pdb=" N GLY y 144 " --> pdb=" O THR y 141 " (cutoff:3.500A) Processing helix chain 'y' and resid 147 through 152 Processing helix chain 'y' and resid 166 through 178 Processing helix chain 'y' and resid 211 through 222 Processing helix chain 'z' and resid 89 through 101 removed outlier: 4.084A pdb=" N TRP z 94 " --> pdb=" O ASN z 90 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA z 95 " --> pdb=" O ARG z 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS z 97 " --> pdb=" O LYS z 93 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS z 101 " --> pdb=" O LYS z 97 " (cutoff:3.500A) Processing helix chain 'z' and resid 102 through 116 removed outlier: 3.824A pdb=" N LYS z 106 " --> pdb=" O GLY z 102 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE z 113 " --> pdb=" O ASN z 109 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '3' and resid 19 through 21 Processing sheet with id=AA2, first strand: chain '3' and resid 51 through 56 removed outlier: 3.749A pdb=" N LYS 3 59 " --> pdb=" O ASP 3 56 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET 3 64 " --> pdb=" O GLN 3 78 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '3' and resid 132 through 133 Processing sheet with id=AA4, first strand: chain '5' and resid 12 through 16 removed outlier: 3.707A pdb=" N GLY 5 6 " --> pdb=" O SER 5 338 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SER 5 338 " --> pdb=" O GLY 5 6 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '5' and resid 45 through 50 removed outlier: 4.589A pdb=" N PHE 5 47 " --> pdb=" O ALA 5 58 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LEU 5 49 " --> pdb=" O PHE 5 56 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N VAL 5 57 " --> pdb=" O GLU 5 65 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N CYS 5 66 " --> pdb=" O SER 5 77 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN 5 68 " --> pdb=" O ILE 5 75 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE 5 75 " --> pdb=" O ASN 5 68 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '5' and resid 101 through 103 Processing sheet with id=AA7, first strand: chain '5' and resid 134 through 135 Processing sheet with id=AA8, first strand: chain '5' and resid 153 through 156 removed outlier: 3.567A pdb=" N PHE 5 180 " --> pdb=" O LEU 5 154 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N SER 5 156 " --> pdb=" O LYS 5 178 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LYS 5 178 " --> pdb=" O SER 5 156 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '5' and resid 198 through 202 removed outlier: 3.936A pdb=" N GLY 5 200 " --> pdb=" O ILE 5 228 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '5' and resid 259 through 262 removed outlier: 3.542A pdb=" N GLY 5 260 " --> pdb=" O TYR 5 269 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU 5 268 " --> pdb=" O PHE 5 280 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N PHE 5 270 " --> pdb=" O SER 5 278 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '5' and resid 298 through 304 removed outlier: 7.326A pdb=" N THR 5 311 " --> pdb=" O SER 5 299 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE 5 301 " --> pdb=" O ALA 5 309 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 5 309 " --> pdb=" O ILE 5 301 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N CYS 5 303 " --> pdb=" O VAL 5 307 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N VAL 5 307 " --> pdb=" O CYS 5 303 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE 5 310 " --> pdb=" O ARG 5 318 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ASN 5 316 " --> pdb=" O GLY 5 312 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA 5 328 " --> pdb=" O ILE 5 319 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 48 through 49 removed outlier: 7.871A pdb=" N LEU A 48 " --> pdb=" O PHE A 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 110 through 113 removed outlier: 3.811A pdb=" N ILE A 113 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N VAL A 126 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR A 228 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N ASN A 128 " --> pdb=" O VAL A 226 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL A 226 " --> pdb=" O ASN A 128 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ARG A 224 " --> pdb=" O HIS A 130 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHE A 225 " --> pdb=" O PHE A 200 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 110 through 113 removed outlier: 3.811A pdb=" N ILE A 113 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N VAL A 126 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR A 228 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N ASN A 128 " --> pdb=" O VAL A 226 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL A 226 " --> pdb=" O ASN A 128 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ARG A 224 " --> pdb=" O HIS A 130 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHE A 225 " --> pdb=" O PHE A 200 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 231 through 233 removed outlier: 6.658A pdb=" N ILE A 232 " --> pdb=" O ILE A 242 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 214 through 215 removed outlier: 5.480A pdb=" N LYS B 281 " --> pdb=" O ASN B 325 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N MET B 323 " --> pdb=" O TYR B 283 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE B 285 " --> pdb=" O PHE B 321 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N PHE B 321 " --> pdb=" O ILE B 285 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG B 58 " --> pdb=" O ILE B 72 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY B 52 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU B 80 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N LYS B 50 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 214 through 215 removed outlier: 5.480A pdb=" N LYS B 281 " --> pdb=" O ASN B 325 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N MET B 323 " --> pdb=" O TYR B 283 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE B 285 " --> pdb=" O PHE B 321 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N PHE B 321 " --> pdb=" O ILE B 285 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG B 58 " --> pdb=" O ILE B 72 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLY B 52 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU B 80 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N LYS B 50 " --> pdb=" O GLU B 80 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N HIS B 55 " --> pdb=" O ILE B 359 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N ILE B 359 " --> pdb=" O HIS B 55 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N VAL B 57 " --> pdb=" O LYS B 357 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 163 through 164 removed outlier: 3.801A pdb=" N MET B 84 " --> pdb=" O VAL B 203 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 98 through 106 removed outlier: 6.545A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N THR B 104 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL B 89 " --> pdb=" O THR B 104 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N VAL B 157 " --> pdb=" O TYR B 92 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 218 through 220 Processing sheet with id=AC3, first strand: chain 'C' and resid 7 through 11 removed outlier: 3.689A pdb=" N ILE C 10 " --> pdb=" O GLU C 20 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N GLU C 20 " --> pdb=" O ILE C 10 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 152 through 154 removed outlier: 6.213A pdb=" N LEU C 152 " --> pdb=" O TRP C 252 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N LEU C 208 " --> pdb=" O ILE C 251 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N THR C 253 " --> pdb=" O LEU C 208 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N VAL C 210 " --> pdb=" O THR C 253 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 188 through 189 Processing sheet with id=AC6, first strand: chain 'D' and resid 192 through 195 removed outlier: 6.708A pdb=" N GLY D 193 " --> pdb=" O VAL D 216 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N VAL D 164 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N ALA D 217 " --> pdb=" O VAL D 164 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ILE D 166 " --> pdb=" O ALA D 217 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU D 240 " --> pdb=" O GLN D 270 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU D 272 " --> pdb=" O LEU D 240 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 364 through 365 removed outlier: 6.662A pdb=" N LEU D 364 " --> pdb=" O LEU D 391 " (cutoff:3.500A) removed outlier: 8.895A pdb=" N THR D 393 " --> pdb=" O LEU D 364 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LYS D 338 " --> pdb=" O TRP D 407 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL D 409 " --> pdb=" O LYS D 338 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N ILE D 340 " --> pdb=" O VAL D 409 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ILE D 408 " --> pdb=" O LEU D 438 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N PHE D 440 " --> pdb=" O ILE D 408 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N GLN D 410 " --> pdb=" O PHE D 440 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N GLY D 314 " --> pdb=" O MET D 439 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N LEU D 441 " --> pdb=" O GLY D 314 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N VAL D 316 " --> pdb=" O LEU D 441 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'E' and resid 93 through 97 removed outlier: 7.396A pdb=" N THR E 79 " --> pdb=" O GLN E 75 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N GLN E 75 " --> pdb=" O THR E 79 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL E 81 " --> pdb=" O LEU E 73 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 82 through 84 removed outlier: 3.515A pdb=" N TYR F 82 " --> pdb=" O VAL T 141 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N HIS T 139 " --> pdb=" O VAL F 84 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 90 through 94 Processing sheet with id=AD2, first strand: chain 'F' and resid 142 through 144 removed outlier: 7.577A pdb=" N TYR F 143 " --> pdb=" O ARG F 238 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'F' and resid 160 through 163 Processing sheet with id=AD4, first strand: chain 'G' and resid 70 through 71 Processing sheet with id=AD5, first strand: chain 'G' and resid 133 through 134 removed outlier: 3.504A pdb=" N LEU G 150 " --> pdb=" O VAL G 200 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 8 through 12 Processing sheet with id=AD7, first strand: chain 'H' and resid 18 through 20 removed outlier: 3.925A pdb=" N ASP H 20 " --> pdb=" O THR H 27 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'H' and resid 130 through 135 removed outlier: 4.733A pdb=" N GLU H 141 " --> pdb=" O SER H 135 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ARG H 91 " --> pdb=" O VAL H 179 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N VAL H 179 " --> pdb=" O ARG H 91 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'H' and resid 100 through 104 Processing sheet with id=AE1, first strand: chain 'K' and resid 198 through 204 removed outlier: 6.813A pdb=" N VAL K 53 " --> pdb=" O CYS K 203 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N LEU K 241 " --> pdb=" O PRO K 250 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'K' and resid 71 through 75 Processing sheet with id=AE3, first strand: chain 'K' and resid 111 through 116 removed outlier: 7.210A pdb=" N ALA K 87 " --> pdb=" O THR K 112 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N VAL K 114 " --> pdb=" O ALA K 87 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N LEU K 89 " --> pdb=" O VAL K 114 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLY K 116 " --> pdb=" O LEU K 89 " (cutoff:3.500A) removed outlier: 5.531A pdb=" N VAL K 91 " --> pdb=" O GLY K 116 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N CYS K 88 " --> pdb=" O LEU K 141 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N ASP K 143 " --> pdb=" O CYS K 88 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ILE K 90 " --> pdb=" O ASP K 143 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL K 168 " --> pdb=" O PHE K 140 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALA K 142 " --> pdb=" O VAL K 168 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'L' and resid 57 through 58 Processing sheet with id=AE5, first strand: chain 'M' and resid 37 through 40 removed outlier: 6.299A pdb=" N LEU M 38 " --> pdb=" O VAL M 29 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG M 12 " --> pdb=" O ILE M 28 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N VAL M 13 " --> pdb=" O THR M 59 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 36 through 38 removed outlier: 6.218A pdb=" N GLU N 131 " --> pdb=" O TRP N 120 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N TRP N 120 " --> pdb=" O GLU N 131 " (cutoff:3.500A) removed outlier: 7.263A pdb=" N ILE N 133 " --> pdb=" O SER N 118 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N SER N 118 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 8.764A pdb=" N VAL N 135 " --> pdb=" O LEU N 116 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N LEU N 116 " --> pdb=" O VAL N 135 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'O' and resid 8 through 11 removed outlier: 6.718A pdb=" N VAL O 34 " --> pdb=" O GLN O 104 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 43 through 45 Processing sheet with id=AE9, first strand: chain 'P' and resid 14 through 22 removed outlier: 5.952A pdb=" N SER P 144 " --> pdb=" O TYR P 21 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N HIS P 145 " --> pdb=" O VAL P 119 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N VAL P 119 " --> pdb=" O HIS P 145 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N GLU P 147 " --> pdb=" O VAL P 117 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N VAL P 117 " --> pdb=" O GLU P 147 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N ILE P 149 " --> pdb=" O LYS P 115 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'P' and resid 58 through 59 Processing sheet with id=AF2, first strand: chain 'Q' and resid 122 through 123 removed outlier: 6.761A pdb=" N ILE Q 102 " --> pdb=" O LEU Q 123 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N THR Q 82 " --> pdb=" O ALA Q 103 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Q' and resid 87 through 88 Processing sheet with id=AF4, first strand: chain 'S' and resid 55 through 62 removed outlier: 5.111A pdb=" N ILE S 57 " --> pdb=" O ARG S 11 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ARG S 11 " --> pdb=" O ILE S 57 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA S 59 " --> pdb=" O VAL S 9 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU S 28 " --> pdb=" O TYR S 6 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'S' and resid 88 through 95 removed outlier: 4.269A pdb=" N VAL S 73 " --> pdb=" O VAL S 128 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N ARG S 79 " --> pdb=" O ILE S 122 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ILE S 122 " --> pdb=" O ARG S 79 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'V' and resid 24 through 27 removed outlier: 5.990A pdb=" N ASN V 35 " --> pdb=" O LYS V 65 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N LEU V 61 " --> pdb=" O VAL V 39 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N VAL V 41 " --> pdb=" O MET V 59 " (cutoff:3.500A) removed outlier: 8.302A pdb=" N MET V 59 " --> pdb=" O VAL V 41 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N ALA V 101 " --> pdb=" O VAL V 81 " (cutoff:3.500A) removed outlier: 8.546A pdb=" N GLY V 102 " --> pdb=" O ILE V 24 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASN V 26 " --> pdb=" O GLY V 102 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N ILE V 104 " --> pdb=" O ASN V 26 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'V' and resid 87 through 88 removed outlier: 3.693A pdb=" N TRP V 87 " --> pdb=" O LEU V 95 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU V 95 " --> pdb=" O TRP V 87 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'W' and resid 173 through 175 Processing sheet with id=AF9, first strand: chain 'X' and resid 82 through 83 Processing sheet with id=AG1, first strand: chain 'Y' and resid 31 through 33 removed outlier: 3.525A pdb=" N LEU Y 47 " --> pdb=" O ALA Y 32 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'Y' and resid 66 through 68 removed outlier: 6.700A pdb=" N GLN Y 54 " --> pdb=" O THR Y 106 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'Y' and resid 78 through 79 removed outlier: 3.550A pdb=" N ILE Y 98 " --> pdb=" O LEU Y 79 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'Y' and resid 85 through 87 Processing sheet with id=AG5, first strand: chain 'b' and resid 207 through 208 removed outlier: 3.927A pdb=" N GLY b 208 " --> pdb=" O VAL b 219 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA b 250 " --> pdb=" O THR b 170 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'b' and resid 254 through 256 Processing sheet with id=AG7, first strand: chain 'b' and resid 435 through 436 Processing sheet with id=AG8, first strand: chain 'd' and resid 54 through 56 removed outlier: 3.822A pdb=" N GLN d 97 " --> pdb=" O ARG d 79 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG d 79 " --> pdb=" O GLN d 97 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'e' and resid 69 through 73 removed outlier: 6.227A pdb=" N LYS e 69 " --> pdb=" O ALA e 90 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N GLU e 92 " --> pdb=" O LYS e 69 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N PHE e 71 " --> pdb=" O GLU e 92 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N LYS e 115 " --> pdb=" O TYR e 89 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'f' and resid 11 through 19 removed outlier: 8.834A pdb=" N ALA f 12 " --> pdb=" O VAL f 31 " (cutoff:3.500A) removed outlier: 9.185A pdb=" N VAL f 31 " --> pdb=" O ALA f 12 " (cutoff:3.500A) removed outlier: 9.469A pdb=" N HIS f 14 " --> pdb=" O SER f 29 " (cutoff:3.500A) removed outlier: 10.254A pdb=" N SER f 29 " --> pdb=" O HIS f 14 " (cutoff:3.500A) removed outlier: 11.952A pdb=" N SER f 16 " --> pdb=" O GLY f 27 " (cutoff:3.500A) removed outlier: 8.825A pdb=" N GLY f 27 " --> pdb=" O SER f 16 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLN f 18 " --> pdb=" O HIS f 25 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N GLY f 27 " --> pdb=" O PHE f 86 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N PHE f 86 " --> pdb=" O GLY f 27 " (cutoff:3.500A) removed outlier: 7.471A pdb=" N ALA f 81 " --> pdb=" O PRO f 75 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ARG f 83 " --> pdb=" O ALA f 73 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG f 100 " --> pdb=" O CYS f 51 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA f 12 " --> pdb=" O LEU f 99 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'f' and resid 53 through 60 removed outlier: 3.624A pdb=" N ARG f 66 " --> pdb=" O TYR f 54 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N LYS f 64 " --> pdb=" O SER f 56 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'j' and resid 17 through 18 removed outlier: 3.548A pdb=" N HIS j 28 " --> pdb=" O THR j 33 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'n' and resid 16 through 18 Processing sheet with id=AH5, first strand: chain 'n' and resid 177 through 182 removed outlier: 5.413A pdb=" N LEU n 177 " --> pdb=" O GLU n 192 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N GLU n 192 " --> pdb=" O LEU n 177 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'n' and resid 248 through 249 Processing sheet with id=AH7, first strand: chain 'o' and resid 106 through 110 removed outlier: 4.775A pdb=" N TYR o 148 " --> pdb=" O SER o 137 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER o 137 " --> pdb=" O TYR o 148 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'o' and resid 169 through 171 Processing sheet with id=AH9, first strand: chain 'r' and resid 180 through 184 removed outlier: 4.940A pdb=" N VAL r 199 " --> pdb=" O GLU r 221 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N GLU r 221 " --> pdb=" O VAL r 199 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 't' and resid 89 through 92 removed outlier: 4.023A pdb=" N VAL t 92 " --> pdb=" O VAL t 121 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VAL t 121 " --> pdb=" O VAL t 92 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 't' and resid 159 through 162 Processing sheet with id=AI3, first strand: chain 'u' and resid 4 through 5 removed outlier: 3.608A pdb=" N HIS u 4 " --> pdb=" O VAL u 13 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'u' and resid 19 through 22 Processing sheet with id=AI5, first strand: chain 'x' and resid 122 through 124 removed outlier: 6.591A pdb=" N LEU x 96 " --> pdb=" O GLU x 123 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU x 151 " --> pdb=" O THR x 99 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA x 160 " --> pdb=" O ASN x 152 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N ASN x 159 " --> pdb=" O LEU x 176 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS x 165 " --> pdb=" O PRO x 170 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N MET x 276 " --> pdb=" O TYR x 173 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR x 175 " --> pdb=" O LEU x 274 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N LEU x 274 " --> pdb=" O THR x 175 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N SER x 177 " --> pdb=" O MET x 272 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N MET x 272 " --> pdb=" O SER x 177 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'x' and resid 197 through 201 removed outlier: 6.270A pdb=" N GLU x 197 " --> pdb=" O VAL x 231 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N ILE x 233 " --> pdb=" O GLU x 197 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE x 199 " --> pdb=" O ILE x 233 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N CYS x 235 " --> pdb=" O ILE x 199 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ASN x 201 " --> pdb=" O CYS x 235 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'y' and resid 4 through 5 Processing sheet with id=AI8, first strand: chain 'y' and resid 18 through 19 removed outlier: 6.540A pdb=" N ALA y 24 " --> pdb=" O VAL y 49 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'y' and resid 64 through 65 removed outlier: 3.676A pdb=" N GLN y 95 " --> pdb=" O LEU y 70 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'y' and resid 109 through 110 Processing sheet with id=AJ2, first strand: chain 'y' and resid 153 through 154 2128 hydrogen bonds defined for protein. 6024 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1242 hydrogen bonds 2018 hydrogen bond angles 0 basepair planarities 508 basepair parallelities 929 stacking parallelities Total time for adding SS restraints: 61.94 Time building geometry restraints manager: 39.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 14921 1.33 - 1.45: 33655 1.45 - 1.57: 43364 1.57 - 1.70: 3591 1.70 - 1.82: 156 Bond restraints: 95687 Sorted by residual: bond pdb=" CA MET B 323 " pdb=" CB MET B 323 " ideal model delta sigma weight residual 1.525 1.569 -0.044 1.47e-02 4.63e+03 9.11e+00 bond pdb=" CA ALA P 100 " pdb=" C ALA P 100 " ideal model delta sigma weight residual 1.522 1.471 0.051 1.72e-02 3.38e+03 8.74e+00 bond pdb=" CG GLN G 59 " pdb=" CD GLN G 59 " ideal model delta sigma weight residual 1.516 1.450 0.066 2.50e-02 1.60e+03 7.00e+00 bond pdb=" CG LYS X 5 " pdb=" CD LYS X 5 " ideal model delta sigma weight residual 1.520 1.599 -0.079 3.00e-02 1.11e+03 6.97e+00 bond pdb=" CB LYS X 5 " pdb=" CG LYS X 5 " ideal model delta sigma weight residual 1.520 1.584 -0.064 3.00e-02 1.11e+03 4.58e+00 ... (remaining 95682 not shown) Histogram of bond angle deviations from ideal: 97.07 - 104.46: 8395 104.46 - 111.86: 50263 111.86 - 119.26: 31486 119.26 - 126.66: 42842 126.66 - 134.06: 5548 Bond angle restraints: 138534 Sorted by residual: angle pdb=" CA LYS B 34 " pdb=" CB LYS B 34 " pdb=" CG LYS B 34 " ideal model delta sigma weight residual 114.10 123.28 -9.18 2.00e+00 2.50e-01 2.11e+01 angle pdb=" N LEU S 142 " pdb=" CA LEU S 142 " pdb=" C LEU S 142 " ideal model delta sigma weight residual 113.02 107.52 5.50 1.20e+00 6.94e-01 2.10e+01 angle pdb=" CA ARG A 255 " pdb=" CB ARG A 255 " pdb=" CG ARG A 255 " ideal model delta sigma weight residual 114.10 123.01 -8.91 2.00e+00 2.50e-01 1.99e+01 angle pdb=" C GLN M 49 " pdb=" CA GLN M 49 " pdb=" CB GLN M 49 " ideal model delta sigma weight residual 110.56 118.86 -8.30 1.88e+00 2.83e-01 1.95e+01 angle pdb=" CA GLN S 141 " pdb=" CB GLN S 141 " pdb=" CG GLN S 141 " ideal model delta sigma weight residual 114.10 122.55 -8.45 2.00e+00 2.50e-01 1.78e+01 ... (remaining 138529 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.95: 54353 35.95 - 71.89: 4819 71.89 - 107.84: 524 107.84 - 143.79: 20 143.79 - 179.73: 39 Dihedral angle restraints: 59755 sinusoidal: 37572 harmonic: 22183 Sorted by residual: dihedral pdb=" O4' U 11330 " pdb=" C1' U 11330 " pdb=" N1 U 11330 " pdb=" C2 U 11330 " ideal model delta sinusoidal sigma weight residual 200.00 21.25 178.75 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 1 300 " pdb=" C1' U 1 300 " pdb=" N1 U 1 300 " pdb=" C2 U 1 300 " ideal model delta sinusoidal sigma weight residual 200.00 23.24 176.76 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 11139 " pdb=" C1' U 11139 " pdb=" N1 U 11139 " pdb=" C2 U 11139 " ideal model delta sinusoidal sigma weight residual -160.00 10.99 -170.99 1 1.50e+01 4.44e-03 8.48e+01 ... (remaining 59752 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 16152 0.070 - 0.140: 1234 0.140 - 0.210: 61 0.210 - 0.280: 5 0.280 - 0.350: 2 Chirality restraints: 17454 Sorted by residual: chirality pdb=" CB THR i 16 " pdb=" CA THR i 16 " pdb=" OG1 THR i 16 " pdb=" CG2 THR i 16 " both_signs ideal model delta sigma weight residual False 2.55 2.20 0.35 2.00e-01 2.50e+01 3.07e+00 chirality pdb=" CB THR A 247 " pdb=" CA THR A 247 " pdb=" OG1 THR A 247 " pdb=" CG2 THR A 247 " both_signs ideal model delta sigma weight residual False 2.55 2.25 0.30 2.00e-01 2.50e+01 2.26e+00 chirality pdb=" CG LEU i 58 " pdb=" CB LEU i 58 " pdb=" CD1 LEU i 58 " pdb=" CD2 LEU i 58 " both_signs ideal model delta sigma weight residual False -2.59 -2.85 0.26 2.00e-01 2.50e+01 1.70e+00 ... (remaining 17451 not shown) Planarity restraints: 11238 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR N 62 " -0.015 2.00e-02 2.50e+03 2.27e-02 1.03e+01 pdb=" CG TYR N 62 " 0.045 2.00e-02 2.50e+03 pdb=" CD1 TYR N 62 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 TYR N 62 " -0.035 2.00e-02 2.50e+03 pdb=" CE1 TYR N 62 " -0.008 2.00e-02 2.50e+03 pdb=" CE2 TYR N 62 " 0.023 2.00e-02 2.50e+03 pdb=" CZ TYR N 62 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR N 62 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG G 62 " 0.286 9.50e-02 1.11e+02 1.28e-01 1.01e+01 pdb=" NE ARG G 62 " -0.016 2.00e-02 2.50e+03 pdb=" CZ ARG G 62 " -0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG G 62 " -0.002 2.00e-02 2.50e+03 pdb=" NH2 ARG G 62 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG m 256 " 0.270 9.50e-02 1.11e+02 1.21e-01 9.37e+00 pdb=" NE ARG m 256 " -0.020 2.00e-02 2.50e+03 pdb=" CZ ARG m 256 " 0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG m 256 " -0.006 2.00e-02 2.50e+03 pdb=" NH2 ARG m 256 " 0.006 2.00e-02 2.50e+03 ... (remaining 11235 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.64: 2208 2.64 - 3.20: 79626 3.20 - 3.77: 166558 3.77 - 4.33: 215864 4.33 - 4.90: 305111 Nonbonded interactions: 769367 Sorted by model distance: nonbonded pdb=" O ASN x 168 " pdb=" ND2 ASN x 168 " model vdw 2.074 2.520 nonbonded pdb=" O2' G 13085 " pdb=" O5' A 13086 " model vdw 2.125 2.440 nonbonded pdb=" O ARG O 141 " pdb=" NH1 ARG O 141 " model vdw 2.145 2.520 nonbonded pdb=" O2' C 11308 " pdb=" O5' A 11309 " model vdw 2.179 2.440 nonbonded pdb=" O2' A 1 116 " pdb=" OP1 U 1 117 " model vdw 2.180 2.440 ... (remaining 769362 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 group one per residue 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: 9.530 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 29.160 Check model and map are aligned: 1.140 Set scattering table: 0.660 Process input model: 253.930 Find NCS groups from input model: 2.530 Set up NCS constraints: 0.250 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 299.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4415 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 : 0.004 0.079 95687 Z= 0.267 Angle : 0.619 9.713 138534 Z= 0.326 Chirality : 0.038 0.350 17454 Planarity : 0.005 0.128 11238 Dihedral : 22.473 179.735 45277 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.37 % Favored : 94.58 % Rotamer: Outliers : 0.78 % Allowed : 17.96 % Favored : 81.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -3.47 (0.08), residues: 7487 helix: -2.66 (0.08), residues: 2718 sheet: -2.08 (0.16), residues: 920 loop : -2.03 (0.09), residues: 3849 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP 5 197 HIS 0.009 0.001 HIS m 230 PHE 0.045 0.002 PHE A 248 TYR 0.045 0.002 TYR N 62 ARG 0.022 0.001 ARG A 255 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1014 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 984 time to evaluate : 6.073 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: 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: symmetry clash REVERT: B 137 TYR cc_start: 0.7601 (t80) cc_final: 0.7300 (t80) REVERT: B 358 TRP cc_start: 0.3193 (t60) cc_final: 0.2790 (t60) REVERT: C 228 GLU cc_start: 0.6068 (mt-10) cc_final: 0.5557 (mm-30) REVERT: C 301 ILE cc_start: 0.6955 (pt) cc_final: 0.6717 (pt) REVERT: F 110 MET cc_start: 0.7792 (mtm) cc_final: 0.7396 (mtp) REVERT: F 239 ASP cc_start: 0.7047 (OUTLIER) cc_final: 0.6834 (m-30) REVERT: L 59 LYS cc_start: 0.8744 (mttt) cc_final: 0.8516 (mttt) REVERT: L 103 ASN cc_start: 0.7132 (m110) cc_final: 0.6863 (t0) REVERT: M 74 VAL cc_start: 0.6645 (t) cc_final: 0.6398 (t) REVERT: O 54 LYS cc_start: 0.5700 (mtmt) cc_final: 0.4967 (tptp) REVERT: P 109 MET cc_start: 0.4671 (mmt) cc_final: 0.3716 (mmt) REVERT: S 90 TYR cc_start: 0.7085 (t80) cc_final: 0.6485 (t80) REVERT: e 92 GLU cc_start: 0.6703 (tp30) cc_final: 0.6205 (tp30) REVERT: f 38 SER cc_start: 0.7523 (t) cc_final: 0.7261 (m) REVERT: h 52 ASP cc_start: 0.6598 (t70) cc_final: 0.6345 (t0) REVERT: j 24 LYS cc_start: 0.7222 (pttp) cc_final: 0.6994 (pttm) REVERT: j 48 ASN cc_start: 0.5459 (m110) cc_final: 0.5057 (m110) REVERT: n 48 LYS cc_start: 0.1824 (ptpp) cc_final: 0.0056 (tmtt) outliers start: 30 outliers final: 10 residues processed: 1008 average time/residue: 0.9475 time to fit residues: 1559.1705 Evaluate side-chains 566 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 555 time to evaluate : 5.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 189 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain C residue 118 ASN Chi-restraints excluded: chain F residue 239 ASP Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 238 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 782 optimal weight: 40.0000 chunk 702 optimal weight: 2.9990 chunk 389 optimal weight: 1.9990 chunk 240 optimal weight: 8.9990 chunk 473 optimal weight: 10.0000 chunk 375 optimal weight: 10.0000 chunk 726 optimal weight: 0.8980 chunk 281 optimal weight: 2.9990 chunk 441 optimal weight: 30.0000 chunk 540 optimal weight: 1.9990 chunk 841 optimal weight: 9.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 33 ASN ** 4 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 261 GLN B 25 GLN ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 286 ASN C 363 ASN F 243 ASN L 28 GLN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 34 HIS ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 119 GLN ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 43 ASN O 102 HIS ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 145 HIS Q 57 ASN Q 127 GLN Y 54 GLN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 48 GLN x 20 GLN x 168 ASN ** x 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 139 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5229 moved from start: 0.3997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.164 95687 Z= 0.360 Angle : 0.792 12.011 138534 Z= 0.409 Chirality : 0.044 0.658 17454 Planarity : 0.007 0.123 11238 Dihedral : 22.827 179.610 35995 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 15.11 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.05 % Favored : 94.90 % Rotamer: Outliers : 5.45 % Allowed : 19.13 % Favored : 75.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -2.42 (0.09), residues: 7487 helix: -1.34 (0.09), residues: 2817 sheet: -1.85 (0.16), residues: 945 loop : -1.68 (0.10), residues: 3725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP S 77 HIS 0.014 0.002 HIS B 274 PHE 0.032 0.003 PHE A 248 TYR 0.039 0.003 TYR B 283 ARG 0.032 0.001 ARG 3 123 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 891 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 682 time to evaluate : 6.028 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 248 PHE cc_start: 0.0846 (p90) cc_final: 0.0113 (t80) REVERT: B 25 GLN cc_start: 0.6178 (OUTLIER) cc_final: 0.5904 (mt0) REVERT: B 102 LEU cc_start: 0.7962 (OUTLIER) cc_final: 0.7643 (tp) REVERT: B 151 ILE cc_start: 0.8488 (mm) cc_final: 0.8268 (mt) REVERT: B 216 ASP cc_start: 0.6185 (OUTLIER) cc_final: 0.5888 (p0) REVERT: B 269 ASN cc_start: 0.6801 (OUTLIER) cc_final: 0.6014 (m-40) REVERT: B 281 LYS cc_start: 0.4240 (OUTLIER) cc_final: 0.2427 (tptt) REVERT: B 314 TYR cc_start: 0.5439 (t80) cc_final: 0.5141 (t80) REVERT: C 140 ARG cc_start: 0.7865 (OUTLIER) cc_final: 0.7644 (tpt90) REVERT: E 91 VAL cc_start: 0.3439 (t) cc_final: 0.3067 (t) REVERT: F 110 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.7826 (mtp) REVERT: F 239 ASP cc_start: 0.6702 (m-30) cc_final: 0.6294 (m-30) REVERT: M 110 ARG cc_start: 0.7159 (OUTLIER) cc_final: 0.6888 (mtm110) REVERT: N 9 GLU cc_start: 0.5725 (mm-30) cc_final: 0.5506 (tp30) REVERT: N 179 ARG cc_start: 0.6554 (tpm170) cc_final: 0.5956 (tpp-160) REVERT: O 104 GLN cc_start: 0.8107 (tp40) cc_final: 0.7842 (tp40) REVERT: P 14 CYS cc_start: 0.3728 (OUTLIER) cc_final: 0.2970 (m) REVERT: Q 126 ASP cc_start: 0.7819 (t0) cc_final: 0.7495 (t0) REVERT: Y 85 THR cc_start: 0.7420 (p) cc_final: 0.7094 (p) REVERT: e 92 GLU cc_start: 0.7308 (tp30) cc_final: 0.6935 (tp30) REVERT: f 29 SER cc_start: 0.8511 (m) cc_final: 0.8286 (p) REVERT: i 15 LEU cc_start: 0.5613 (OUTLIER) cc_final: 0.4661 (mp) REVERT: j 24 LYS cc_start: 0.7273 (pttp) cc_final: 0.7031 (ptmt) REVERT: j 31 LYS cc_start: 0.7171 (mttm) cc_final: 0.6878 (mttt) REVERT: j 39 TYR cc_start: 0.7392 (t80) cc_final: 0.6970 (t80) outliers start: 209 outliers final: 85 residues processed: 824 average time/residue: 0.8609 time to fit residues: 1196.0862 Evaluate side-chains 629 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 534 time to evaluate : 5.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 43 CYS Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 4 residue 91 MET Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 166 ILE Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 269 ASN Chi-restraints excluded: chain B residue 281 LYS Chi-restraints excluded: chain B residue 339 ARG Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 159 GLN Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 295 SER Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 112 SER Chi-restraints excluded: chain E residue 116 VAL Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain F residue 110 MET Chi-restraints excluded: chain F residue 151 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain G residue 75 ILE Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 57 VAL Chi-restraints excluded: chain M residue 110 ARG Chi-restraints excluded: chain N residue 65 ARG Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain N residue 135 VAL Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain P residue 21 TYR Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 109 MET Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain S residue 38 SER Chi-restraints excluded: chain S residue 96 THR Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain Y residue 25 VAL Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 101 SER Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 11 THR Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 117 THR Chi-restraints excluded: chain e residue 123 VAL Chi-restraints excluded: chain f residue 20 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 53 VAL Chi-restraints excluded: chain h residue 5 THR Chi-restraints excluded: chain h residue 56 ILE Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain m residue 249 THR Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 29 THR Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 69 ILE Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 62 VAL Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 276 MET Chi-restraints excluded: chain T residue 143 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 467 optimal weight: 6.9990 chunk 261 optimal weight: 0.0980 chunk 700 optimal weight: 0.6980 chunk 573 optimal weight: 4.9990 chunk 232 optimal weight: 50.0000 chunk 843 optimal weight: 9.9990 chunk 911 optimal weight: 10.0000 chunk 751 optimal weight: 0.9990 chunk 836 optimal weight: 50.0000 chunk 287 optimal weight: 0.8980 chunk 676 optimal weight: 40.0000 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 39 ASN ** 4 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 175 ASN 5 230 HIS B 55 HIS B 211 GLN B 277 GLN C 41 HIS C 50 GLN ** C 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 97 ASN ** G 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 28 GLN M 60 HIS ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 ASN P 25 HIS ** P 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 18 GLN h 15 ASN j 48 ASN n 54 ASN ** v 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 202 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5450 moved from start: 0.5369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.165 95687 Z= 0.252 Angle : 0.628 11.678 138534 Z= 0.323 Chirality : 0.039 0.289 17454 Planarity : 0.005 0.115 11238 Dihedral : 22.641 179.600 35979 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.86 % Favored : 96.09 % Rotamer: Outliers : 4.98 % Allowed : 21.16 % Favored : 73.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -1.56 (0.09), residues: 7487 helix: -0.37 (0.10), residues: 2822 sheet: -1.51 (0.16), residues: 959 loop : -1.36 (0.10), residues: 3706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP 3 100 HIS 0.010 0.001 HIS B 198 PHE 0.041 0.002 PHE G 222 TYR 0.039 0.002 TYR B 272 ARG 0.023 0.001 ARG G 204 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 796 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 605 time to evaluate : 6.777 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 4 52 MET cc_start: 0.2008 (tpt) cc_final: 0.1658 (tpp) REVERT: 5 151 ASP cc_start: -0.3777 (OUTLIER) cc_final: -0.4301 (p0) REVERT: 5 181 GLN cc_start: -0.3020 (OUTLIER) cc_final: -0.3638 (pm20) REVERT: A 248 PHE cc_start: 0.0840 (p90) cc_final: -0.0118 (t80) REVERT: A 274 LEU cc_start: 0.2224 (OUTLIER) cc_final: 0.1570 (mp) REVERT: B 20 LYS cc_start: 0.6071 (ptmt) cc_final: 0.5264 (tptt) REVERT: B 25 GLN cc_start: 0.7231 (OUTLIER) cc_final: 0.6736 (tt0) REVERT: B 53 MET cc_start: 0.6806 (mtm) cc_final: 0.6450 (mtm) REVERT: B 102 LEU cc_start: 0.7885 (tp) cc_final: 0.7639 (tp) REVERT: B 281 LYS cc_start: 0.5549 (OUTLIER) cc_final: 0.4072 (tptp) REVERT: C 155 ASP cc_start: 0.8110 (p0) cc_final: 0.7871 (p0) REVERT: C 156 ASP cc_start: 0.7302 (m-30) cc_final: 0.6281 (m-30) REVERT: E 174 MET cc_start: 0.6338 (mmm) cc_final: 0.6056 (mmm) REVERT: F 222 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7369 (mtt90) REVERT: F 249 MET cc_start: 0.8154 (OUTLIER) cc_final: 0.7647 (mtt) REVERT: L 73 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.7306 (ttt-90) REVERT: L 103 ASN cc_start: 0.8188 (m110) cc_final: 0.7982 (m-40) REVERT: N 117 ASN cc_start: 0.8640 (OUTLIER) cc_final: 0.8400 (t0) REVERT: S 105 MET cc_start: 0.9010 (tmm) cc_final: 0.8802 (tmm) REVERT: S 109 MET cc_start: 0.8625 (tpp) cc_final: 0.8253 (tpp) REVERT: Y 85 THR cc_start: 0.7572 (p) cc_final: 0.7274 (p) REVERT: e 64 MET cc_start: 0.6732 (ttm) cc_final: 0.6531 (ttm) REVERT: e 92 GLU cc_start: 0.7554 (tp30) cc_final: 0.7261 (tp30) REVERT: h 84 GLN cc_start: 0.8576 (OUTLIER) cc_final: 0.8220 (pt0) REVERT: h 99 GLN cc_start: 0.8059 (tp40) cc_final: 0.7759 (mm-40) REVERT: i 74 ARG cc_start: 0.5111 (mmm160) cc_final: 0.4801 (ptt180) REVERT: j 24 LYS cc_start: 0.7028 (pttp) cc_final: 0.6765 (ptmt) REVERT: n 99 GLU cc_start: -0.0027 (mm-30) cc_final: -0.0504 (mm-30) REVERT: v 3 ASN cc_start: 0.3278 (OUTLIER) cc_final: 0.2380 (m-40) outliers start: 191 outliers final: 85 residues processed: 744 average time/residue: 0.9066 time to fit residues: 1143.6675 Evaluate side-chains 610 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 514 time to evaluate : 5.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 181 GLN Chi-restraints excluded: chain 5 residue 190 LEU Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 26 ARG Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 55 HIS Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 215 ILE Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 281 LYS Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 339 ARG Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 72 VAL Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 112 SER Chi-restraints excluded: chain E residue 116 VAL Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 249 MET Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 27 VAL Chi-restraints excluded: chain M residue 55 SER Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain N residue 117 ASN Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 126 THR Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 77 SER Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain h residue 5 THR Chi-restraints excluded: chain h residue 84 GLN Chi-restraints excluded: chain h residue 87 THR Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 29 THR Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 48 LYS Chi-restraints excluded: chain n residue 65 TYR Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 3 ASN Chi-restraints excluded: chain x residue 46 ARG Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 276 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 833 optimal weight: 50.0000 chunk 634 optimal weight: 8.9990 chunk 437 optimal weight: 0.9990 chunk 93 optimal weight: 10.0000 chunk 402 optimal weight: 0.9990 chunk 566 optimal weight: 0.9980 chunk 846 optimal weight: 5.9990 chunk 896 optimal weight: 9.9990 chunk 442 optimal weight: 7.9990 chunk 802 optimal weight: 10.0000 chunk 241 optimal weight: 10.0000 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 270 GLN A 282 GLN C 286 ASN E 97 ASN ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 137 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 GLN ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 15 GLN N 32 GLN N 178 HIS O 116 GLN ** P 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 153 HIS X 38 GLN ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 54 ASN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5820 moved from start: 0.7729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.214 95687 Z= 0.454 Angle : 0.837 18.430 138534 Z= 0.426 Chirality : 0.048 0.381 17454 Planarity : 0.007 0.141 11238 Dihedral : 22.871 179.992 35977 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 16.31 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.22 % Favored : 94.70 % Rotamer: Outliers : 5.47 % Allowed : 22.28 % Favored : 72.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.49 (0.09), residues: 7487 helix: -0.29 (0.10), residues: 2871 sheet: -1.48 (0.16), residues: 967 loop : -1.36 (0.10), residues: 3649 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP S 41 HIS 0.018 0.002 HIS B 55 PHE 0.036 0.002 PHE C 28 TYR 0.037 0.002 TYR B 283 ARG 0.044 0.001 ARG B 284 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 831 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 621 time to evaluate : 5.591 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: symmetry clash revert: symmetry clash REVERT: 4 52 MET cc_start: 0.2132 (tpt) cc_final: 0.1761 (tpp) REVERT: 5 151 ASP cc_start: -0.3980 (OUTLIER) cc_final: -0.4521 (p0) REVERT: A 248 PHE cc_start: 0.1378 (p90) cc_final: -0.0231 (t80) REVERT: A 274 LEU cc_start: 0.2017 (OUTLIER) cc_final: 0.1427 (mp) REVERT: B 53 MET cc_start: 0.8267 (mtm) cc_final: 0.7980 (mtm) REVERT: B 145 ASN cc_start: 0.7744 (m-40) cc_final: 0.7525 (m-40) REVERT: B 360 ASP cc_start: 0.5973 (OUTLIER) cc_final: 0.5651 (m-30) REVERT: C 1 MET cc_start: 0.1583 (ptp) cc_final: 0.0549 (mmt) REVERT: E 73 LEU cc_start: 0.8236 (mt) cc_final: 0.8031 (mt) REVERT: F 82 TYR cc_start: 0.6727 (m-10) cc_final: 0.6433 (m-10) REVERT: F 110 MET cc_start: 0.8329 (mtm) cc_final: 0.8059 (mtp) REVERT: F 222 ARG cc_start: 0.8152 (OUTLIER) cc_final: 0.7594 (mtt90) REVERT: F 249 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7247 (mmt) REVERT: G 191 HIS cc_start: 0.5313 (OUTLIER) cc_final: 0.5100 (m-70) REVERT: L 73 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.7114 (ttt-90) REVERT: L 106 GLU cc_start: 0.7371 (mm-30) cc_final: 0.7146 (mm-30) REVERT: M 61 ILE cc_start: 0.6478 (tt) cc_final: 0.6231 (tt) REVERT: N 117 ASN cc_start: 0.8758 (OUTLIER) cc_final: 0.8363 (t0) REVERT: O 195 PHE cc_start: 0.7407 (m-80) cc_final: 0.7085 (m-80) REVERT: P 14 CYS cc_start: 0.6089 (OUTLIER) cc_final: 0.5231 (m) REVERT: P 101 ASN cc_start: 0.7857 (m-40) cc_final: 0.7134 (m110) REVERT: Q 24 TYR cc_start: 0.8653 (m-80) cc_final: 0.8438 (m-80) REVERT: S 69 LEU cc_start: 0.8637 (mm) cc_final: 0.8351 (mp) REVERT: Y 30 MET cc_start: 0.7943 (ptm) cc_final: 0.7581 (ptm) REVERT: Y 86 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8363 (ttt180) REVERT: e 92 GLU cc_start: 0.7390 (tp30) cc_final: 0.7161 (tp30) REVERT: f 99 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8951 (mt) REVERT: h 52 ASP cc_start: 0.7968 (OUTLIER) cc_final: 0.7605 (t0) REVERT: i 74 ARG cc_start: 0.6546 (mmm160) cc_final: 0.5964 (ttt-90) REVERT: n 90 LYS cc_start: 0.2745 (mttm) cc_final: 0.2411 (mmtt) REVERT: v 3 ASN cc_start: 0.3402 (OUTLIER) cc_final: 0.2534 (m-40) REVERT: v 194 ASN cc_start: -0.0750 (OUTLIER) cc_final: -0.0970 (t0) REVERT: x 115 LEU cc_start: 0.2145 (OUTLIER) cc_final: 0.1800 (mm) outliers start: 210 outliers final: 117 residues processed: 766 average time/residue: 0.9127 time to fit residues: 1188.3076 Evaluate side-chains 663 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 531 time to evaluate : 5.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 133 LEU Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 155 ASN Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 1 MET Chi-restraints excluded: chain 5 residue 103 MET Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 277 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 215 ILE Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 311 PHE Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 380 LEU Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 308 SER Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 72 VAL Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 112 SER Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 168 ILE Chi-restraints excluded: chain F residue 50 LEU Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 249 MET Chi-restraints excluded: chain G residue 85 ASN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 191 HIS Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 219 ASP Chi-restraints excluded: chain G residue 225 LYS Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 88 ARG Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain N residue 110 CYS Chi-restraints excluded: chain N residue 117 ASN Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 135 VAL Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain P residue 53 GLU Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 7 GLN Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 96 THR Chi-restraints excluded: chain S residue 122 ILE Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 80 GLU Chi-restraints excluded: chain e residue 96 ASN Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain h residue 14 GLU Chi-restraints excluded: chain h residue 52 ASP Chi-restraints excluded: chain h residue 95 THR Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain j residue 52 LYS Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 29 THR Chi-restraints excluded: chain n residue 33 PHE Chi-restraints excluded: chain n residue 48 LYS Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 3 ASN Chi-restraints excluded: chain v residue 58 THR Chi-restraints excluded: chain v residue 194 ASN Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 82 GLU Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 255 MET Chi-restraints excluded: chain T residue 150 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 746 optimal weight: 7.9990 chunk 508 optimal weight: 1.9990 chunk 13 optimal weight: 5.9990 chunk 667 optimal weight: 30.0000 chunk 369 optimal weight: 2.9990 chunk 764 optimal weight: 6.9990 chunk 619 optimal weight: 40.0000 chunk 1 optimal weight: 3.9990 chunk 457 optimal weight: 7.9990 chunk 804 optimal weight: 9.9990 chunk 226 optimal weight: 50.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 142 HIS ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 42 HIS B 55 HIS B 121 ASN B 142 GLN C 198 ASN ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 86 HIS ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 137 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 99 HIS ** L 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 GLN ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 51 ASN P 25 HIS ** P 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 118 GLN Q 127 GLN S 141 GLN ** e 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 25 GLN n 27 GLN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 39 ASN ** x 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5980 moved from start: 0.9102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.106 95687 Z= 0.510 Angle : 0.852 14.014 138534 Z= 0.431 Chirality : 0.049 0.486 17454 Planarity : 0.007 0.089 11238 Dihedral : 22.981 179.980 35977 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 15.13 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.21 % Favored : 94.72 % Rotamer: Outliers : 6.93 % Allowed : 22.34 % Favored : 70.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.47 (0.09), residues: 7487 helix: -0.11 (0.10), residues: 2857 sheet: -1.37 (0.16), residues: 1003 loop : -1.53 (0.10), residues: 3627 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.003 TRP S 41 HIS 0.045 0.002 HIS B 55 PHE 0.047 0.003 PHE G 91 TYR 0.041 0.003 TYR Y 73 ARG 0.019 0.001 ARG M 115 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 848 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 582 time to evaluate : 5.317 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: 3 3 GLN cc_start: 0.7374 (OUTLIER) cc_final: 0.7011 (tt0) REVERT: 3 136 ILE cc_start: 0.2499 (OUTLIER) cc_final: 0.2041 (tt) REVERT: 3 140 GLN cc_start: 0.1565 (OUTLIER) cc_final: 0.0820 (pt0) REVERT: 4 52 MET cc_start: 0.2272 (tpt) cc_final: 0.1956 (tpp) REVERT: 5 181 GLN cc_start: -0.2990 (OUTLIER) cc_final: -0.3987 (pm20) REVERT: 5 195 ARG cc_start: -0.0872 (OUTLIER) cc_final: -0.1920 (mmt180) REVERT: A 248 PHE cc_start: 0.1752 (p90) cc_final: -0.1017 (t80) REVERT: A 274 LEU cc_start: 0.2177 (OUTLIER) cc_final: 0.1499 (mp) REVERT: A 275 GLU cc_start: 0.0086 (OUTLIER) cc_final: -0.1567 (tm-30) REVERT: B 36 ASP cc_start: 0.7408 (p0) cc_final: 0.6823 (p0) REVERT: B 53 MET cc_start: 0.8474 (OUTLIER) cc_final: 0.8060 (mtm) REVERT: B 121 ASN cc_start: 0.7928 (OUTLIER) cc_final: 0.7483 (t0) REVERT: B 179 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.8045 (tmm) REVERT: B 215 ILE cc_start: 0.9073 (OUTLIER) cc_final: 0.8768 (pt) REVERT: C 1 MET cc_start: 0.1926 (ptp) cc_final: 0.0569 (mmt) REVERT: C 120 LYS cc_start: 0.7826 (mttt) cc_final: 0.7605 (mttm) REVERT: C 140 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.6747 (ttt-90) REVERT: F 222 ARG cc_start: 0.8126 (OUTLIER) cc_final: 0.7565 (mtt90) REVERT: G 132 VAL cc_start: 0.6834 (OUTLIER) cc_final: 0.6072 (p) REVERT: L 73 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.7409 (ttt-90) REVERT: M 41 SER cc_start: 0.8658 (t) cc_final: 0.8224 (m) REVERT: M 56 VAL cc_start: 0.9051 (OUTLIER) cc_final: 0.8750 (m) REVERT: M 122 GLU cc_start: 0.5805 (OUTLIER) cc_final: 0.3868 (mp0) REVERT: P 109 MET cc_start: 0.5283 (OUTLIER) cc_final: 0.4627 (mmt) REVERT: S 7 GLN cc_start: 0.8792 (OUTLIER) cc_final: 0.8578 (tm-30) REVERT: Y 47 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8204 (mp) REVERT: Y 86 ARG cc_start: 0.8808 (OUTLIER) cc_final: 0.7845 (ttt90) REVERT: Y 110 LEU cc_start: 0.8371 (tp) cc_final: 0.8167 (tp) REVERT: f 99 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8960 (mt) REVERT: f 100 ARG cc_start: 0.8703 (OUTLIER) cc_final: 0.8472 (mtt180) REVERT: h 35 ILE cc_start: 0.8263 (OUTLIER) cc_final: 0.7982 (pt) REVERT: h 99 GLN cc_start: 0.8208 (mm-40) cc_final: 0.7926 (mt0) REVERT: i 51 TYR cc_start: 0.6084 (OUTLIER) cc_final: 0.5325 (t80) REVERT: n 21 GLN cc_start: 0.5797 (mm110) cc_final: 0.5412 (mm-40) REVERT: v 3 ASN cc_start: 0.3611 (OUTLIER) cc_final: 0.2359 (m-40) REVERT: x 115 LEU cc_start: 0.2305 (OUTLIER) cc_final: 0.2029 (mm) REVERT: x 265 GLU cc_start: 0.1464 (OUTLIER) cc_final: 0.0373 (mp0) outliers start: 266 outliers final: 140 residues processed: 778 average time/residue: 0.8599 time to fit residues: 1134.7054 Evaluate side-chains 678 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 510 time to evaluate : 5.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 3 GLN Chi-restraints excluded: chain 3 residue 133 LEU Chi-restraints excluded: chain 3 residue 136 ILE Chi-restraints excluded: chain 3 residue 140 GLN Chi-restraints excluded: chain 3 residue 143 ARG Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 155 ASN Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 181 GLN Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 277 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 HIS Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 121 ASN Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 179 MET Chi-restraints excluded: chain B residue 215 ILE Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 358 TRP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 380 LEU Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 359 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 72 VAL Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 112 SER Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 249 MET Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 97 TYR Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain G residue 225 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain M residue 122 GLU Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 35 THR Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 109 MET Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 7 GLN Chi-restraints excluded: chain S residue 8 VAL Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 15 THR Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 24 PHE Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 88 ASN Chi-restraints excluded: chain S residue 96 THR Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain Y residue 47 LEU Chi-restraints excluded: chain Y residue 58 ILE Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 106 THR Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 48 SER Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 69 LYS Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 80 GLU Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 84 MET Chi-restraints excluded: chain e residue 96 ASN Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 16 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 53 VAL Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 100 ARG Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 56 ILE Chi-restraints excluded: chain h residue 87 THR Chi-restraints excluded: chain h residue 117 LYS Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 45 VAL Chi-restraints excluded: chain i residue 51 TYR Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain j residue 52 LYS Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 48 LYS Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 3 ASN Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 58 THR Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 265 GLU Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain T residue 150 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 301 optimal weight: 0.9980 chunk 806 optimal weight: 0.3980 chunk 177 optimal weight: 2.9990 chunk 526 optimal weight: 1.9990 chunk 221 optimal weight: 40.0000 chunk 896 optimal weight: 9.9990 chunk 744 optimal weight: 6.9990 chunk 415 optimal weight: 0.6980 chunk 74 optimal weight: 1.9990 chunk 296 optimal weight: 1.9990 chunk 470 optimal weight: 20.0000 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 245 ASN A 264 GLN B 55 HIS B 68 HIS ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 GLN ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 25 HIS ** P 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 85 HIS e 126 GLN f 107 ASN ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5916 moved from start: 0.9240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.110 95687 Z= 0.198 Angle : 0.583 10.427 138534 Z= 0.301 Chirality : 0.038 0.342 17454 Planarity : 0.004 0.050 11238 Dihedral : 22.706 179.738 35977 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 12.71 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.15 % Favored : 95.82 % Rotamer: Outliers : 4.25 % Allowed : 24.99 % Favored : 70.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -0.84 (0.10), residues: 7487 helix: 0.48 (0.10), residues: 2871 sheet: -1.18 (0.16), residues: 978 loop : -1.19 (0.10), residues: 3638 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP S 41 HIS 0.019 0.001 HIS B 55 PHE 0.018 0.001 PHE E 139 TYR 0.020 0.001 TYR Y 73 ARG 0.013 0.001 ARG i 53 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 728 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 565 time to evaluate : 5.365 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: 4 52 MET cc_start: 0.2120 (tpt) cc_final: 0.1895 (tpp) REVERT: 5 195 ARG cc_start: -0.0947 (OUTLIER) cc_final: -0.1968 (mmt180) REVERT: 5 279 ILE cc_start: 0.1498 (OUTLIER) cc_final: 0.1241 (mt) REVERT: A 248 PHE cc_start: 0.2021 (p90) cc_final: -0.0888 (t80) REVERT: A 274 LEU cc_start: 0.1673 (OUTLIER) cc_final: 0.1044 (mp) REVERT: B 74 GLU cc_start: 0.4143 (mt-10) cc_final: 0.3245 (mm-30) REVERT: B 198 HIS cc_start: 0.8005 (OUTLIER) cc_final: 0.7424 (t70) REVERT: B 273 MET cc_start: 0.7892 (OUTLIER) cc_final: 0.7565 (mmm) REVERT: C 1 MET cc_start: 0.1799 (ptp) cc_final: 0.0496 (mmt) REVERT: C 140 ARG cc_start: 0.8034 (OUTLIER) cc_final: 0.7631 (tpt90) REVERT: F 222 ARG cc_start: 0.7921 (OUTLIER) cc_final: 0.7407 (mtt90) REVERT: L 73 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7322 (ttt-90) REVERT: M 41 SER cc_start: 0.8733 (t) cc_final: 0.8448 (p) REVERT: M 56 VAL cc_start: 0.8971 (OUTLIER) cc_final: 0.8703 (m) REVERT: O 52 LYS cc_start: 0.7992 (OUTLIER) cc_final: 0.7216 (tptm) REVERT: P 109 MET cc_start: 0.5611 (OUTLIER) cc_final: 0.5051 (mmt) REVERT: X 40 SER cc_start: 0.7950 (OUTLIER) cc_final: 0.7701 (t) REVERT: Y 86 ARG cc_start: 0.8717 (OUTLIER) cc_final: 0.7783 (ttt90) REVERT: e 66 ASN cc_start: 0.8176 (p0) cc_final: 0.7941 (m110) REVERT: e 100 ARG cc_start: 0.7017 (ttp-170) cc_final: 0.6479 (ttp80) REVERT: e 104 GLU cc_start: 0.6553 (tp30) cc_final: 0.6305 (tp30) REVERT: f 99 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8872 (mt) REVERT: h 99 GLN cc_start: 0.8108 (mm-40) cc_final: 0.7835 (mt0) REVERT: i 51 TYR cc_start: 0.5864 (OUTLIER) cc_final: 0.4993 (t80) REVERT: j 24 LYS cc_start: 0.7157 (OUTLIER) cc_final: 0.6902 (ptpt) REVERT: n 21 GLN cc_start: 0.5909 (mm110) cc_final: 0.5494 (mm110) REVERT: n 75 GLU cc_start: 0.4042 (pm20) cc_final: 0.3836 (pm20) REVERT: x 115 LEU cc_start: 0.2272 (OUTLIER) cc_final: 0.1826 (mm) REVERT: x 216 GLN cc_start: -0.2357 (OUTLIER) cc_final: -0.2625 (tp-100) outliers start: 163 outliers final: 110 residues processed: 683 average time/residue: 0.8332 time to fit residues: 971.2656 Evaluate side-chains 639 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 511 time to evaluate : 5.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 155 ASN Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 279 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 HIS Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 215 ILE Chi-restraints excluded: chain B residue 273 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 324 LEU Chi-restraints excluded: chain B residue 358 TRP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 181 ILE Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain C residue 359 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 72 VAL Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain G residue 75 ILE Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 155 SER Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 219 ASP Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain O residue 52 LYS Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 80 GLN Chi-restraints excluded: chain P residue 109 MET Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 77 SER Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 41 SER Chi-restraints excluded: chain h residue 87 THR Chi-restraints excluded: chain h residue 92 ARG Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 51 TYR Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain j residue 24 LYS Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 48 LYS Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 65 TYR Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 135 THR Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 216 GLN Chi-restraints excluded: chain x residue 255 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 864 optimal weight: 0.9980 chunk 101 optimal weight: 4.9990 chunk 511 optimal weight: 0.0270 chunk 654 optimal weight: 50.0000 chunk 507 optimal weight: 5.9990 chunk 755 optimal weight: 30.0000 chunk 500 optimal weight: 4.9990 chunk 893 optimal weight: 30.0000 chunk 559 optimal weight: 2.9990 chunk 544 optimal weight: 1.9990 chunk 412 optimal weight: 0.9990 overall best weight: 1.4044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 245 ASN B 121 ASN ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 299 GLN E 98 HIS ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 137 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 ASN S 144 ASN ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 13 GLN ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 25 GLN i 19 GLN m 232 GLN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 216 GLN ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5933 moved from start: 0.9496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 95687 Z= 0.206 Angle : 0.568 9.988 138534 Z= 0.293 Chirality : 0.038 0.445 17454 Planarity : 0.004 0.102 11238 Dihedral : 22.527 179.295 35977 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 12.10 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.23 % Favored : 95.74 % Rotamer: Outliers : 4.77 % Allowed : 24.24 % Favored : 70.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.10), residues: 7487 helix: 0.83 (0.10), residues: 2852 sheet: -0.96 (0.16), residues: 984 loop : -1.06 (0.10), residues: 3651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP N 28 HIS 0.018 0.001 HIS B 55 PHE 0.022 0.001 PHE S 24 TYR 0.016 0.001 TYR Y 73 ARG 0.014 0.001 ARG i 68 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 725 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 542 time to evaluate : 5.447 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: 4 52 MET cc_start: 0.1861 (tpt) cc_final: 0.1648 (tpp) REVERT: 4 54 MET cc_start: 0.0453 (mtp) cc_final: -0.0516 (mtp) REVERT: 5 151 ASP cc_start: -0.3913 (OUTLIER) cc_final: -0.4551 (p0) REVERT: 5 195 ARG cc_start: -0.0819 (OUTLIER) cc_final: -0.1952 (mmt180) REVERT: 5 279 ILE cc_start: 0.2016 (OUTLIER) cc_final: 0.1753 (mt) REVERT: A 248 PHE cc_start: 0.2217 (p90) cc_final: -0.1021 (t80) REVERT: A 274 LEU cc_start: 0.1468 (OUTLIER) cc_final: 0.0829 (mp) REVERT: A 275 GLU cc_start: -0.0212 (OUTLIER) cc_final: -0.1781 (tm-30) REVERT: B 58 ARG cc_start: 0.7027 (ttp80) cc_final: 0.6513 (ttp80) REVERT: B 71 GLU cc_start: 0.6894 (tm-30) cc_final: 0.6193 (pm20) REVERT: B 74 GLU cc_start: 0.4762 (mt-10) cc_final: 0.4558 (mm-30) REVERT: B 198 HIS cc_start: 0.8007 (OUTLIER) cc_final: 0.7245 (t70) REVERT: B 273 MET cc_start: 0.7871 (OUTLIER) cc_final: 0.7546 (mmm) REVERT: C 1 MET cc_start: 0.1338 (ptp) cc_final: 0.0383 (mmt) REVERT: C 140 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7627 (tpt90) REVERT: E 117 GLU cc_start: 0.7294 (pm20) cc_final: 0.7063 (pm20) REVERT: F 116 LEU cc_start: 0.7995 (OUTLIER) cc_final: 0.7597 (pp) REVERT: F 222 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7493 (mtt90) REVERT: L 73 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.7309 (ttt-90) REVERT: L 110 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7233 (mm110) REVERT: M 41 SER cc_start: 0.8703 (t) cc_final: 0.8447 (p) REVERT: M 56 VAL cc_start: 0.8957 (OUTLIER) cc_final: 0.8643 (m) REVERT: O 52 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.7032 (tptm) REVERT: P 99 GLU cc_start: 0.7816 (tp30) cc_final: 0.7266 (tp30) REVERT: P 108 ASP cc_start: 0.5189 (OUTLIER) cc_final: 0.4954 (p0) REVERT: P 109 MET cc_start: 0.5577 (mmt) cc_final: 0.4785 (mmt) REVERT: S 7 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.8510 (tm-30) REVERT: S 47 ILE cc_start: 0.8795 (mm) cc_final: 0.8510 (tt) REVERT: X 40 SER cc_start: 0.7972 (OUTLIER) cc_final: 0.7767 (t) REVERT: Y 86 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.8002 (ttt90) REVERT: Y 110 LEU cc_start: 0.8283 (tp) cc_final: 0.7995 (mp) REVERT: e 100 ARG cc_start: 0.6961 (ttp-170) cc_final: 0.6437 (ttp80) REVERT: f 13 LYS cc_start: 0.9010 (mttt) cc_final: 0.8730 (mttp) REVERT: f 99 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8810 (mt) REVERT: h 99 GLN cc_start: 0.8102 (mm-40) cc_final: 0.7803 (mt0) REVERT: i 51 TYR cc_start: 0.5898 (OUTLIER) cc_final: 0.4720 (t80) REVERT: i 56 MET cc_start: 0.2648 (OUTLIER) cc_final: 0.2303 (mmt) REVERT: j 24 LYS cc_start: 0.7111 (OUTLIER) cc_final: 0.6850 (ptpt) REVERT: x 46 ARG cc_start: -0.0130 (OUTLIER) cc_final: -0.0596 (ttp-110) REVERT: x 115 LEU cc_start: 0.2284 (OUTLIER) cc_final: 0.1967 (mm) REVERT: x 126 LYS cc_start: -0.2095 (OUTLIER) cc_final: -0.2745 (ptmt) REVERT: x 233 ILE cc_start: -0.1029 (OUTLIER) cc_final: -0.1364 (mm) REVERT: x 265 GLU cc_start: 0.1457 (OUTLIER) cc_final: 0.0308 (mp0) outliers start: 183 outliers final: 131 residues processed: 669 average time/residue: 0.8559 time to fit residues: 978.8859 Evaluate side-chains 672 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 515 time to evaluate : 5.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 279 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 59 ASP Chi-restraints excluded: chain B residue 72 ILE Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 273 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 358 TRP Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 181 ILE Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain C residue 359 VAL Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 72 VAL Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 52 LYS Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 80 GLN Chi-restraints excluded: chain P residue 108 ASP Chi-restraints excluded: chain P residue 114 ILE Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 77 SER Chi-restraints excluded: chain Q residue 81 THR Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 7 GLN Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 88 ASN Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 134 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 58 GLU Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 48 SER Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 80 GLU Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 84 MET Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain e residue 96 ASN Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 16 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain h residue 16 LEU Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 92 ARG Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 51 TYR Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 85 ILE Chi-restraints excluded: chain j residue 24 LYS Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 48 LYS Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 135 THR Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain x residue 46 ARG Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 126 LYS Chi-restraints excluded: chain x residue 209 MET Chi-restraints excluded: chain x residue 233 ILE Chi-restraints excluded: chain x residue 255 MET Chi-restraints excluded: chain x residue 265 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 552 optimal weight: 7.9990 chunk 356 optimal weight: 30.0000 chunk 533 optimal weight: 3.9990 chunk 269 optimal weight: 30.0000 chunk 175 optimal weight: 9.9990 chunk 173 optimal weight: 9.9990 chunk 568 optimal weight: 0.9990 chunk 608 optimal weight: 40.0000 chunk 441 optimal weight: 30.0000 chunk 83 optimal weight: 9.9990 chunk 702 optimal weight: 2.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 283 ASN ** B 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 98 HIS ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 59 GLN G 137 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 122 HIS ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 116 GLN P 25 HIS ** P 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 153 HIS X 52 HIS ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 25 GLN i 99 HIS ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6114 moved from start: 1.0592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.133 95687 Z= 0.597 Angle : 0.922 18.127 138534 Z= 0.465 Chirality : 0.053 0.562 17454 Planarity : 0.007 0.110 11238 Dihedral : 23.033 178.712 35977 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 16.95 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.49 % Favored : 93.47 % Rotamer: Outliers : 5.63 % Allowed : 24.60 % Favored : 69.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.10), residues: 7487 helix: 0.23 (0.10), residues: 2892 sheet: -1.06 (0.16), residues: 925 loop : -1.39 (0.10), residues: 3670 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.003 TRP N 28 HIS 0.013 0.002 HIS C 314 PHE 0.039 0.003 PHE C 28 TYR 0.031 0.003 TYR C 122 ARG 0.012 0.001 ARG M 12 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 723 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 507 time to evaluate : 5.498 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: 3 133 LEU cc_start: 0.0884 (OUTLIER) cc_final: 0.0596 (mt) REVERT: 3 140 GLN cc_start: 0.1886 (OUTLIER) cc_final: 0.1401 (pt0) REVERT: 4 52 MET cc_start: 0.1901 (tpt) cc_final: 0.1605 (tpp) REVERT: 5 195 ARG cc_start: -0.0308 (OUTLIER) cc_final: -0.1877 (mmt180) REVERT: 5 279 ILE cc_start: 0.1899 (OUTLIER) cc_final: 0.1693 (mt) REVERT: A 248 PHE cc_start: 0.2879 (p90) cc_final: -0.0951 (t80) REVERT: A 253 MET cc_start: -0.1846 (mtt) cc_final: -0.2183 (mtt) REVERT: A 274 LEU cc_start: 0.1922 (OUTLIER) cc_final: 0.1222 (mp) REVERT: A 275 GLU cc_start: 0.0000 (OUTLIER) cc_final: -0.1361 (tm-30) REVERT: B 198 HIS cc_start: 0.8670 (OUTLIER) cc_final: 0.7583 (t70) REVERT: B 273 MET cc_start: 0.8135 (OUTLIER) cc_final: 0.7059 (mmt) REVERT: B 313 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.8108 (tpp80) REVERT: B 361 THR cc_start: 0.8683 (p) cc_final: 0.8439 (p) REVERT: B 377 LYS cc_start: 0.0727 (OUTLIER) cc_final: 0.0090 (tppt) REVERT: C 1 MET cc_start: 0.1686 (ptp) cc_final: 0.0476 (mmt) REVERT: C 140 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.6822 (ttt-90) REVERT: F 116 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.7972 (pp) REVERT: F 222 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7668 (mtt90) REVERT: L 73 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.7279 (ttt-90) REVERT: M 41 SER cc_start: 0.8958 (t) cc_final: 0.8642 (p) REVERT: M 56 VAL cc_start: 0.9066 (OUTLIER) cc_final: 0.8864 (m) REVERT: N 29 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7577 (mt-10) REVERT: O 52 LYS cc_start: 0.8083 (OUTLIER) cc_final: 0.7108 (tptm) REVERT: P 13 LYS cc_start: 0.7111 (mmmm) cc_final: 0.5521 (mtpp) REVERT: P 109 MET cc_start: 0.6402 (mmt) cc_final: 0.6035 (mmt) REVERT: S 47 ILE cc_start: 0.8896 (mm) cc_final: 0.8659 (tt) REVERT: X 36 THR cc_start: 0.5465 (OUTLIER) cc_final: 0.4910 (p) REVERT: Y 86 ARG cc_start: 0.9013 (OUTLIER) cc_final: 0.7615 (ttt180) REVERT: Y 108 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8293 (mp) REVERT: f 99 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.8997 (mt) REVERT: f 100 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8530 (mtt180) REVERT: f 102 MET cc_start: 0.7978 (mmt) cc_final: 0.7548 (mmt) REVERT: h 99 GLN cc_start: 0.8105 (mm-40) cc_final: 0.7824 (mt0) REVERT: i 51 TYR cc_start: 0.6238 (OUTLIER) cc_final: 0.4542 (t80) REVERT: n 21 GLN cc_start: 0.6317 (mm110) cc_final: 0.6034 (mm110) REVERT: n 27 GLN cc_start: 0.2782 (mt0) cc_final: 0.2345 (mt0) REVERT: v 194 ASN cc_start: 0.0180 (OUTLIER) cc_final: -0.0521 (t0) REVERT: x 46 ARG cc_start: 0.0069 (OUTLIER) cc_final: -0.0297 (ttp-110) REVERT: x 115 LEU cc_start: 0.2117 (OUTLIER) cc_final: 0.1871 (mm) REVERT: x 126 LYS cc_start: -0.1670 (OUTLIER) cc_final: -0.3271 (ptmt) REVERT: x 233 ILE cc_start: -0.0536 (OUTLIER) cc_final: -0.0916 (mm) REVERT: x 265 GLU cc_start: 0.0782 (OUTLIER) cc_final: -0.0143 (mp0) REVERT: T 148 PRO cc_start: 0.7842 (Cg_exo) cc_final: 0.7524 (Cg_endo) outliers start: 216 outliers final: 141 residues processed: 666 average time/residue: 0.8844 time to fit residues: 1009.8360 Evaluate side-chains 641 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 472 time to evaluate : 5.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 88 LYS Chi-restraints excluded: chain 3 residue 133 LEU Chi-restraints excluded: chain 3 residue 140 GLN Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 91 MET Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 155 ASN Chi-restraints excluded: chain 4 residue 161 LEU Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 277 ILE Chi-restraints excluded: chain 5 residue 279 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 67 MET Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 273 MET Chi-restraints excluded: chain B residue 313 ARG Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 358 TRP Chi-restraints excluded: chain B residue 377 LYS Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 118 ASN Chi-restraints excluded: chain C residue 135 SER Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 181 ILE Chi-restraints excluded: chain C residue 266 SER Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 122 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 108 SER Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 174 ILE Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 52 LYS Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 114 ILE Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 73 LYS Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 88 ASN Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 134 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain Y residue 58 ILE Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 70 THR Chi-restraints excluded: chain Y residue 86 ARG Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 106 THR Chi-restraints excluded: chain Y residue 108 LEU Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 48 SER Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 80 GLU Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 84 MET Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain e residue 96 ASN Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 16 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 100 ARG Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 35 ILE Chi-restraints excluded: chain h residue 92 ARG Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 51 TYR Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain j residue 52 LYS Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 118 ILE Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 135 THR Chi-restraints excluded: chain v residue 194 ASN Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 46 ARG Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 126 LYS Chi-restraints excluded: chain x residue 209 MET Chi-restraints excluded: chain x residue 233 ILE Chi-restraints excluded: chain x residue 255 MET Chi-restraints excluded: chain x residue 265 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 812 optimal weight: 20.0000 chunk 855 optimal weight: 0.9990 chunk 780 optimal weight: 9.9990 chunk 832 optimal weight: 50.0000 chunk 501 optimal weight: 0.9980 chunk 362 optimal weight: 3.9990 chunk 653 optimal weight: 0.9990 chunk 255 optimal weight: 30.0000 chunk 752 optimal weight: 0.0070 chunk 787 optimal weight: 20.0000 chunk 829 optimal weight: 9.9990 overall best weight: 1.4004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 283 ASN ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 97 ASN ** S 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 19 GLN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 152 GLN ** x 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6019 moved from start: 1.0587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 95687 Z= 0.207 Angle : 0.604 17.192 138534 Z= 0.311 Chirality : 0.039 0.383 17454 Planarity : 0.004 0.075 11238 Dihedral : 22.689 179.734 35977 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 12.62 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.18 % Favored : 95.78 % Rotamer: Outliers : 4.22 % Allowed : 26.43 % Favored : 69.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -0.60 (0.10), residues: 7487 helix: 0.72 (0.10), residues: 2894 sheet: -0.98 (0.16), residues: 957 loop : -1.12 (0.10), residues: 3636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP N 28 HIS 0.016 0.001 HIS B 55 PHE 0.020 0.001 PHE S 24 TYR 0.022 0.001 TYR F 58 ARG 0.011 0.001 ARG G 231 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 689 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 527 time to evaluate : 6.513 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: symmetry clash revert: symmetry clash REVERT: 3 120 LEU cc_start: 0.3870 (tp) cc_final: 0.3503 (mt) REVERT: 3 133 LEU cc_start: 0.0870 (OUTLIER) cc_final: 0.0407 (mt) REVERT: 4 52 MET cc_start: 0.1754 (tpt) cc_final: 0.1520 (tpp) REVERT: 4 54 MET cc_start: 0.0463 (mtp) cc_final: -0.0081 (mtp) REVERT: 5 2 LYS cc_start: 0.0991 (OUTLIER) cc_final: 0.0029 (ttpp) REVERT: 5 151 ASP cc_start: -0.3895 (OUTLIER) cc_final: -0.4504 (p0) REVERT: 5 195 ARG cc_start: -0.0446 (OUTLIER) cc_final: -0.1680 (mmt180) REVERT: A 248 PHE cc_start: 0.3191 (p90) cc_final: -0.0990 (t80) REVERT: A 253 MET cc_start: -0.1848 (mtt) cc_final: -0.2083 (mtt) REVERT: A 274 LEU cc_start: 0.1784 (OUTLIER) cc_final: 0.1098 (mp) REVERT: A 275 GLU cc_start: 0.0037 (OUTLIER) cc_final: -0.1639 (tm-30) REVERT: B 34 LYS cc_start: 0.8030 (tppp) cc_final: 0.7125 (ptpt) REVERT: B 198 HIS cc_start: 0.8190 (OUTLIER) cc_final: 0.7342 (t70) REVERT: B 273 MET cc_start: 0.8000 (OUTLIER) cc_final: 0.7645 (mmm) REVERT: B 361 THR cc_start: 0.8800 (p) cc_final: 0.8518 (p) REVERT: C 1 MET cc_start: 0.1686 (ptp) cc_final: 0.0362 (mmt) REVERT: C 140 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.6741 (ttt-90) REVERT: E 117 GLU cc_start: 0.6723 (pm20) cc_final: 0.6365 (pm20) REVERT: E 174 MET cc_start: 0.7893 (mmm) cc_final: 0.7617 (mmt) REVERT: F 222 ARG cc_start: 0.7969 (OUTLIER) cc_final: 0.7484 (mtt90) REVERT: G 62 ARG cc_start: 0.7130 (mtm180) cc_final: 0.6881 (ptp-110) REVERT: L 73 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.7258 (ttt-90) REVERT: M 41 SER cc_start: 0.8886 (t) cc_final: 0.8604 (p) REVERT: M 56 VAL cc_start: 0.9024 (OUTLIER) cc_final: 0.8776 (m) REVERT: M 122 GLU cc_start: 0.6855 (pm20) cc_final: 0.5304 (mp0) REVERT: O 11 ASP cc_start: 0.8574 (t0) cc_final: 0.8263 (t70) REVERT: O 38 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7110 (mtm180) REVERT: O 52 LYS cc_start: 0.8033 (OUTLIER) cc_final: 0.7802 (tptm) REVERT: P 109 MET cc_start: 0.6743 (mmt) cc_final: 0.6031 (mmt) REVERT: X 36 THR cc_start: 0.5512 (OUTLIER) cc_final: 0.5083 (p) REVERT: Y 85 THR cc_start: 0.7883 (p) cc_final: 0.7623 (p) REVERT: Y 110 LEU cc_start: 0.8237 (tp) cc_final: 0.7952 (mp) REVERT: f 99 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8897 (mt) REVERT: f 100 ARG cc_start: 0.8650 (OUTLIER) cc_final: 0.8449 (mtt180) REVERT: h 99 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7688 (mt0) REVERT: i 51 TYR cc_start: 0.5910 (OUTLIER) cc_final: 0.4192 (t80) REVERT: n 27 GLN cc_start: 0.2743 (mt0) cc_final: 0.2178 (mt0) REVERT: x 115 LEU cc_start: 0.2244 (OUTLIER) cc_final: 0.2031 (mm) REVERT: x 126 LYS cc_start: -0.1778 (OUTLIER) cc_final: -0.3299 (ptmt) REVERT: x 233 ILE cc_start: -0.0596 (OUTLIER) cc_final: -0.1003 (mm) REVERT: x 265 GLU cc_start: 0.0825 (OUTLIER) cc_final: -0.0060 (mp0) REVERT: T 148 PRO cc_start: 0.7796 (Cg_exo) cc_final: 0.7484 (Cg_endo) outliers start: 162 outliers final: 118 residues processed: 650 average time/residue: 0.8518 time to fit residues: 951.6177 Evaluate side-chains 643 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 503 time to evaluate : 5.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 133 LEU Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 2 LYS Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 277 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 273 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 118 ASN Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 181 ILE Chi-restraints excluded: chain C residue 246 LEU Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 122 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 38 ARG Chi-restraints excluded: chain O residue 52 LYS Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 114 ILE Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 73 LYS Chi-restraints excluded: chain Q residue 77 SER Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 122 ILE Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 134 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 58 GLU Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 35 ILE Chi-restraints excluded: chain e residue 48 SER Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 84 MET Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain e residue 96 ASN Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 16 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 100 ARG Chi-restraints excluded: chain h residue 16 LEU Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 41 SER Chi-restraints excluded: chain h residue 92 ARG Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 51 TYR Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 85 ILE Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 135 THR Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 126 LYS Chi-restraints excluded: chain x residue 209 MET Chi-restraints excluded: chain x residue 233 ILE Chi-restraints excluded: chain x residue 255 MET Chi-restraints excluded: chain x residue 265 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 546 optimal weight: 2.9990 chunk 880 optimal weight: 0.0050 chunk 537 optimal weight: 0.6980 chunk 417 optimal weight: 0.9980 chunk 612 optimal weight: 0.6980 chunk 923 optimal weight: 5.9990 chunk 850 optimal weight: 10.0000 chunk 735 optimal weight: 9.9990 chunk 76 optimal weight: 9.9990 chunk 568 optimal weight: 3.9990 chunk 450 optimal weight: 20.0000 overall best weight: 1.0796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 160 ASN ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 ASN ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 97 ASN ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 123 GLN N 19 ASN ** P 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 HIS ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 99 HIS n 21 GLN ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 201 ASN ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5995 moved from start: 1.0709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 95687 Z= 0.179 Angle : 0.557 15.885 138534 Z= 0.287 Chirality : 0.037 0.387 17454 Planarity : 0.004 0.067 11238 Dihedral : 22.432 179.889 35977 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.55 % Favored : 95.41 % Rotamer: Outliers : 3.57 % Allowed : 27.05 % Favored : 69.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % 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: -0.25 (0.10), residues: 7487 helix: 1.02 (0.10), residues: 2913 sheet: -0.76 (0.17), residues: 941 loop : -0.96 (0.10), residues: 3633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.002 TRP N 28 HIS 0.012 0.001 HIS 3 106 PHE 0.026 0.001 PHE F 123 TYR 0.021 0.001 TYR F 58 ARG 0.022 0.001 ARG 3 107 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14974 Ramachandran restraints generated. 7487 Oldfield, 0 Emsley, 7487 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 677 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 540 time to evaluate : 5.821 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: 3 120 LEU cc_start: 0.3740 (tp) cc_final: 0.3380 (mt) REVERT: 4 52 MET cc_start: 0.1605 (tpt) cc_final: 0.1326 (tpp) REVERT: 4 54 MET cc_start: 0.0556 (mtp) cc_final: -0.0098 (mtp) REVERT: 5 2 LYS cc_start: 0.0959 (OUTLIER) cc_final: 0.0026 (ttpp) REVERT: 5 151 ASP cc_start: -0.3807 (OUTLIER) cc_final: -0.4442 (p0) REVERT: 5 195 ARG cc_start: -0.0403 (OUTLIER) cc_final: -0.1690 (mmt180) REVERT: 5 279 ILE cc_start: 0.1789 (OUTLIER) cc_final: 0.1562 (mt) REVERT: A 248 PHE cc_start: 0.3428 (p90) cc_final: -0.0838 (t80) REVERT: A 253 MET cc_start: -0.1895 (mtt) cc_final: -0.2223 (mtt) REVERT: A 274 LEU cc_start: 0.1669 (OUTLIER) cc_final: 0.1005 (mp) REVERT: B 34 LYS cc_start: 0.8034 (tppp) cc_final: 0.7194 (ptpt) REVERT: B 74 GLU cc_start: 0.6774 (mm-30) cc_final: 0.6447 (mm-30) REVERT: B 198 HIS cc_start: 0.8001 (OUTLIER) cc_final: 0.7259 (t70) REVERT: B 273 MET cc_start: 0.7789 (OUTLIER) cc_final: 0.7528 (mmm) REVERT: C 1 MET cc_start: 0.1228 (ptp) cc_final: 0.0206 (mmt) REVERT: C 118 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8573 (t0) REVERT: C 140 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7700 (tpt90) REVERT: E 117 GLU cc_start: 0.6698 (pm20) cc_final: 0.6486 (pm20) REVERT: F 222 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.7468 (mtt90) REVERT: L 73 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.7133 (ttt-90) REVERT: M 41 SER cc_start: 0.8842 (t) cc_final: 0.8570 (p) REVERT: M 56 VAL cc_start: 0.8959 (OUTLIER) cc_final: 0.8644 (m) REVERT: M 122 GLU cc_start: 0.6758 (pm20) cc_final: 0.5469 (mp0) REVERT: P 55 LYS cc_start: 0.7913 (pttt) cc_final: 0.7644 (pttp) REVERT: P 99 GLU cc_start: 0.8111 (tp30) cc_final: 0.7641 (tt0) REVERT: P 108 ASP cc_start: 0.6672 (p0) cc_final: 0.6145 (p0) REVERT: P 109 MET cc_start: 0.6773 (mmt) cc_final: 0.6074 (mmt) REVERT: X 36 THR cc_start: 0.5603 (OUTLIER) cc_final: 0.5188 (p) REVERT: Y 83 ARG cc_start: 0.6904 (mtm110) cc_final: 0.6650 (mtm110) REVERT: Y 110 LEU cc_start: 0.8237 (tp) cc_final: 0.7896 (mp) REVERT: e 92 GLU cc_start: 0.6881 (OUTLIER) cc_final: 0.6473 (tt0) REVERT: e 100 ARG cc_start: 0.7131 (ttp-170) cc_final: 0.6605 (ttp80) REVERT: e 104 GLU cc_start: 0.6641 (tp30) cc_final: 0.6219 (tp30) REVERT: f 99 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8839 (mt) REVERT: h 99 GLN cc_start: 0.8049 (mm-40) cc_final: 0.7786 (mt0) REVERT: n 21 GLN cc_start: 0.6126 (mm-40) cc_final: 0.5846 (mm110) REVERT: n 27 GLN cc_start: 0.2531 (mt0) cc_final: 0.1898 (mt0) REVERT: x 115 LEU cc_start: 0.2189 (OUTLIER) cc_final: 0.1969 (mm) REVERT: x 126 LYS cc_start: -0.1750 (OUTLIER) cc_final: -0.3256 (ptmt) REVERT: x 233 ILE cc_start: -0.0531 (OUTLIER) cc_final: -0.0988 (mm) REVERT: x 265 GLU cc_start: 0.0662 (OUTLIER) cc_final: -0.0060 (mp0) REVERT: T 148 PRO cc_start: 0.7867 (Cg_exo) cc_final: 0.7543 (Cg_endo) outliers start: 137 outliers final: 107 residues processed: 635 average time/residue: 0.8758 time to fit residues: 964.3005 Evaluate side-chains 646 residues out of total 6624 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 520 time to evaluate : 5.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 24 GLU Chi-restraints excluded: chain 4 residue 108 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 177 VAL Chi-restraints excluded: chain 4 residue 213 THR Chi-restraints excluded: chain 5 residue 2 LYS Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 277 ILE Chi-restraints excluded: chain 5 residue 279 ILE Chi-restraints excluded: chain A residue 249 VAL Chi-restraints excluded: chain A residue 274 LEU Chi-restraints excluded: chain A residue 276 ARG Chi-restraints excluded: chain B residue 25 GLN Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 273 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 55 SER Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 118 ASN Chi-restraints excluded: chain C residue 140 ARG Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 343 ILE Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 122 ILE Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 222 ARG Chi-restraints excluded: chain F residue 227 LYS Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ARG Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 34 HIS Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 116 LEU Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 189 ASN Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 114 ILE Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain Q residue 69 LEU Chi-restraints excluded: chain Q residue 73 LYS Chi-restraints excluded: chain Q residue 77 SER Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 146 HIS Chi-restraints excluded: chain S residue 17 HIS Chi-restraints excluded: chain S residue 44 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 73 VAL Chi-restraints excluded: chain S residue 76 ILE Chi-restraints excluded: chain S residue 122 ILE Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 134 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain Y residue 69 ILE Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain e residue 27 GLU Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain e residue 80 GLU Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 84 MET Chi-restraints excluded: chain e residue 88 THR Chi-restraints excluded: chain e residue 92 GLU Chi-restraints excluded: chain f residue 11 LYS Chi-restraints excluded: chain f residue 16 SER Chi-restraints excluded: chain f residue 28 THR Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain h residue 16 LEU Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 92 ARG Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 20 LEU Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 85 ILE Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 29 ILE Chi-restraints excluded: chain m residue 230 HIS Chi-restraints excluded: chain n residue 18 THR Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 65 TYR Chi-restraints excluded: chain v residue 17 LEU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 135 THR Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 66 ILE Chi-restraints excluded: chain x residue 71 ASP Chi-restraints excluded: chain x residue 93 VAL Chi-restraints excluded: chain x residue 115 LEU Chi-restraints excluded: chain x residue 126 LYS Chi-restraints excluded: chain x residue 209 MET Chi-restraints excluded: chain x residue 233 ILE Chi-restraints excluded: chain x residue 255 MET Chi-restraints excluded: chain x residue 265 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 927 random chunks: chunk 584 optimal weight: 0.2980 chunk 783 optimal weight: 30.0000 chunk 225 optimal weight: 50.0000 chunk 678 optimal weight: 5.9990 chunk 108 optimal weight: 3.9990 chunk 204 optimal weight: 6.9990 chunk 736 optimal weight: 6.9990 chunk 308 optimal weight: 0.6980 chunk 756 optimal weight: 8.9990 chunk 93 optimal weight: 10.0000 chunk 135 optimal weight: 5.9990 overall best weight: 3.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 ASN ** C 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 299 GLN ** F 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 122 HIS ** P 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 74 HIS ** v 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 12 GLN ** x 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.159962 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3953 r_free = 0.3953 target = 0.141958 restraints weight = 222103.241| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3869 r_free = 0.3869 target = 0.136651 restraints weight = 344677.517| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.133142 restraints weight = 266806.905| |-----------------------------------------------------------------------------| r_work (final): 0.3804 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6487 moved from start: 1.1103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.092 95687 Z= 0.389 Angle : 0.699 12.305 138534 Z= 0.357 Chirality : 0.043 0.483 17454 Planarity : 0.005 0.084 11238 Dihedral : 22.560 179.927 35977 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.62 % Favored : 94.35 % Rotamer: Outliers : 3.88 % Allowed : 26.84 % Favored : 69.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.10), residues: 7487 helix: 0.81 (0.10), residues: 2916 sheet: -0.79 (0.16), residues: 956 loop : -1.10 (0.10), residues: 3615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.075 0.002 TRP N 28 HIS 0.012 0.001 HIS B 55 PHE 0.025 0.002 PHE C 28 TYR 0.040 0.002 TYR C 122 ARG 0.015 0.001 ARG C 291 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18346.53 seconds wall clock time: 325 minutes 55.03 seconds (19555.03 seconds total)