Starting phenix.real_space_refine on Tue Mar 12 15:49:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8esr_24422/03_2024/8esr_24422.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.009 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 2372 5.49 5 S 156 5.16 5 C 64065 2.51 5 N 21708 2.21 5 O 28460 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 87": "OE1" <-> "OE2" Residue "F TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "H GLU 150": "OE1" <-> "OE2" Residue "L GLU 114": "OE1" <-> "OE2" Residue "N TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 53": "OE1" <-> "OE2" Residue "R GLU 31": "OE1" <-> "OE2" Residue "V GLU 123": "OE1" <-> "OE2" Residue "a GLU 134": "OE1" <-> "OE2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d GLU 63": "OE1" <-> "OE2" Residue "e GLU 80": "OE1" <-> "OE2" Residue "e GLU 104": "OE1" <-> "OE2" Residue "e GLU 107": "OE1" <-> "OE2" Residue "i GLU 86": "OE1" <-> "OE2" Residue "k ASP 50": "OD1" <-> "OD2" Residue "m ASP 114": "OD1" <-> "OD2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "o GLU 152": "OE1" <-> "OE2" Residue "o GLU 183": "OE1" <-> "OE2" Residue "o GLU 188": "OE1" <-> "OE2" Residue "r GLU 5": "OE1" <-> "OE2" Residue "r GLU 8": "OE1" <-> "OE2" Residue "r GLU 9": "OE1" <-> "OE2" Residue "r GLU 22": "OE1" <-> "OE2" Residue "r GLU 52": "OE1" <-> "OE2" Residue "r GLU 69": "OE1" <-> "OE2" Residue "v GLU 136": "OE1" <-> "OE2" Residue "v GLU 143": "OE1" <-> "OE2" Residue "v TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 177": "OE1" <-> "OE2" Residue "w GLU 451": "OE1" <-> "OE2" Residue "w GLU 680": "OE1" <-> "OE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 116762 Number of models: 1 Model: "" Number of chains: 57 Chain: "1" Number of atoms: 45883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2143, 45883 Classifications: {'RNA': 2143} Modifications used: {'rna2p_pur': 228, 'rna2p_pyr': 137, 'rna3p_pur': 978, 'rna3p_pyr': 800} Link IDs: {'rna2p': 364, 'rna3p': 1778} Chain breaks: 42 Chain: "2" Number of atoms: 3189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 3189 Classifications: {'RNA': 150} Modifications used: {'rna2p_pur': 15, 'rna2p_pyr': 13, 'rna3p_pur': 62, 'rna3p_pyr': 60} Link IDs: {'rna2p': 27, 'rna3p': 122} Chain breaks: 2 Chain: "6" Number of atoms: 1674 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 1674 Classifications: {'RNA': 79} Modifications used: {'rna2p_pur': 14, 'rna2p_pyr': 15, 'rna3p_pur': 26, 'rna3p_pyr': 24} Link IDs: {'rna2p': 29, 'rna3p': 49} Chain breaks: 3 Chain: "7" Number of atoms: 548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 548 Classifications: {'peptide': 110} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain breaks: 3 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 379 Unresolved non-hydrogen angles: 485 Unresolved non-hydrogen dihedrals: 314 Unresolved non-hydrogen chiralities: 35 Planarities with less than four sites: {'GLN:plan1': 8, 'ASP:plan': 6, 'TYR:plan': 6, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 8, 'GLU:plan': 7, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 214 Chain: "8" Number of atoms: 187 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 187 Classifications: {'peptide': 22} Link IDs: {'PTRANS': 2, 'TRANS': 19} Chain: "A" Number of atoms: 1652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1652 Classifications: {'peptide': 204} Link IDs: {'PTRANS': 10, 'TRANS': 193} Chain breaks: 1 Chain: "B" Number of atoms: 2662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 335, 2662 Classifications: {'peptide': 335} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 321} Chain breaks: 1 Chain: "C" Number of atoms: 2795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2795 Classifications: {'peptide': 359} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 340} Chain: "D" Number of atoms: 3320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3320 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 18, 'TRANS': 399} Chain breaks: 2 Chain: "E" Number of atoms: 1213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1213 Classifications: {'peptide': 156} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 144} Chain breaks: 1 Chain: "F" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1745 Classifications: {'peptide': 214} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 203} Chain: "G" Number of atoms: 1607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1607 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 197} Chain breaks: 1 Chain: "H" Number of atoms: 1451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1451 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 4, 'TRANS': 178} Chain: "I" Number of atoms: 2032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 409, 2032 Classifications: {'peptide': 409} Incomplete info: {'truncation_to_alanine': 369} Link IDs: {'PTRANS': 10, 'TRANS': 398} Chain breaks: 8 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 1342 Unresolved non-hydrogen angles: 1696 Unresolved non-hydrogen dihedrals: 1112 Unresolved non-hydrogen chiralities: 135 Planarities with less than four sites: {'GLN:plan1': 22, 'ASP:plan': 13, 'TYR:plan': 15, 'ASN:plan1': 15, 'TRP:plan': 1, 'HIS:plan': 7, 'PHE:plan': 24, 'GLU:plan': 29, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 671 Chain: "J" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 574 Classifications: {'peptide': 115} Incomplete info: {'truncation_to_alanine': 102} Link IDs: {'PTRANS': 3, 'TRANS': 111} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 374 Unresolved non-hydrogen angles: 469 Unresolved non-hydrogen dihedrals: 306 Unresolved non-hydrogen chiralities: 30 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: 1964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1964 Classifications: {'peptide': 250} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 235} Chain breaks: 1 Chain: "L" Number of atoms: 942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 942 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 9, 'TRANS': 106} 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: 1392 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1392 Classifications: {'peptide': 165} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 159} 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: 1168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1168 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain breaks: 2 Chain: "Q" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1032 Classifications: {'peptide': 133} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 5, 'TRANS': 127} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 729 Classifications: {'peptide': 112} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 2, 'TRANS': 109} Chain breaks: 1 Unresolved non-hydrogen bonds: 215 Unresolved non-hydrogen angles: 270 Unresolved non-hydrogen dihedrals: 186 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 4, 'TYR:plan': 3, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 127 Chain: "S" Number of atoms: 1401 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1401 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 155} Chain breaks: 1 Chain: "U" Number of atoms: 484 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 484 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 85} Link IDs: {'TRANS': 97} Unresolved non-hydrogen bonds: 322 Unresolved non-hydrogen angles: 409 Unresolved non-hydrogen dihedrals: 275 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 7, 'PHE:plan': 4, 'GLU:plan': 3, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 164 Chain: "V" Number of atoms: 991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 991 Classifications: {'peptide': 132} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 124} Chain: "W" Number of atoms: 1057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1057 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 180} Link IDs: {'PTRANS': 8, 'TRANS': 206} Chain breaks: 3 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 670 Unresolved non-hydrogen angles: 855 Unresolved non-hydrogen dihedrals: 564 Unresolved non-hydrogen chiralities: 65 Planarities with less than four sites: {'GLN:plan1': 10, 'HIS:plan': 6, 'TYR:plan': 6, 'ASN:plan1': 5, 'TRP:plan': 2, 'ASP:plan': 8, 'PHE:plan': 13, 'GLU:plan': 11, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 346 Chain: "X" Number of atoms: 1044 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1044 Classifications: {'peptide': 132} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 125} Chain breaks: 1 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: "Z" Number of atoms: 662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 662 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 112} Link IDs: {'PTRANS': 7, 'TRANS': 126} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 434 Unresolved non-hydrogen angles: 543 Unresolved non-hydrogen dihedrals: 373 Unresolved non-hydrogen chiralities: 37 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 3, 'TYR:plan': 4, 'PHE%COO:plan': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 7, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 209 Chain: "a" Number of atoms: 762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 762 Classifications: {'peptide': 97} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 90} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 1780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 1780 Classifications: {'peptide': 359} Incomplete info: {'truncation_to_alanine': 317} Link IDs: {'PTRANS': 13, 'TRANS': 345} Chain breaks: 3 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 1148 Unresolved non-hydrogen angles: 1467 Unresolved non-hydrogen dihedrals: 947 Unresolved non-hydrogen chiralities: 116 Planarities with less than four sites: {'GLN:plan1': 16, 'HIS:plan': 8, 'TYR:plan': 15, 'ASN:plan1': 14, 'TRP:plan': 2, 'ASP:plan': 24, 'PHE:plan': 15, 'GLU:plan': 11, 'ARG:plan': 24} Unresolved non-hydrogen planarities: 595 Chain: "c" Number of atoms: 462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 462 Classifications: {'peptide': 94} Incomplete info: {'truncation_to_alanine': 77} Link IDs: {'PTRANS': 2, 'TRANS': 91} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 257 Unresolved non-hydrogen angles: 325 Unresolved non-hydrogen dihedrals: 212 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 4, 'HIS:plan': 2, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 106 Chain: "d" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 801 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain breaks: 1 Chain: "e" Number of atoms: 953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 953 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} 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: "g" Number of atoms: 478 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 478 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 83} Link IDs: {'PTRANS': 5, 'TRANS': 91} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 308 Unresolved non-hydrogen angles: 386 Unresolved non-hydrogen dihedrals: 252 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'GLN:plan1': 5, 'ARG:plan': 11, 'TYR:plan': 3, 'ASN:plan1': 6, 'HIS:plan': 2, 'PHE:plan': 2, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 154 Chain: "h" Number of atoms: 999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 999 Classifications: {'peptide': 121} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 117} 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: "k" Number of atoms: 564 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 564 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "l" Number of atoms: 860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 860 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 152} Link IDs: {'PTRANS': 7, 'TRANS': 166} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 593 Unresolved non-hydrogen angles: 759 Unresolved non-hydrogen dihedrals: 502 Unresolved non-hydrogen chiralities: 50 Planarities with less than four sites: {'GLN:plan1': 7, 'ASP:plan': 9, 'TYR:plan': 9, 'ASN:plan1': 6, 'TRP:plan': 1, 'HIS:plan': 8, 'PHE:plan': 9, 'GLU:plan': 8, 'ARG:plan': 13} Unresolved non-hydrogen planarities: 336 Chain: "m" Number of atoms: 4526 Number of conformers: 1 Conformer: "" Number of residues, atoms: 572, 4526 Classifications: {'peptide': 572} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 43, 'TRANS': 528} Chain breaks: 6 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "n" Number of atoms: 3517 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3517 Classifications: {'peptide': 432} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 410} Chain breaks: 2 Chain: "o" Number of atoms: 1138 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1138 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 6, 'TRANS': 130} Chain: "p" Number of atoms: 1357 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 1357 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 243} Link IDs: {'PTRANS': 8, 'TRANS': 266} Chain breaks: 5 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 830 Unresolved non-hydrogen angles: 1084 Unresolved non-hydrogen dihedrals: 707 Unresolved non-hydrogen chiralities: 87 Planarities with less than four sites: {'GLN:plan1': 10, 'ARG:plan': 9, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 9, 'ASP:plan': 21, 'PHE:plan': 10, 'GLU:plan': 6, 'HIS:plan': 12} Unresolved non-hydrogen planarities: 432 Chain: "q" Number of atoms: 1282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1282 Classifications: {'peptide': 260} Incomplete info: {'truncation_to_alanine': 220} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 247} Chain breaks: 1 Unresolved chain link angles: 12 Unresolved non-hydrogen bonds: 796 Unresolved non-hydrogen angles: 1016 Unresolved non-hydrogen dihedrals: 657 Unresolved non-hydrogen chiralities: 77 Planarities with less than four sites: {'GLN:plan1': 10, 'ASP:plan': 11, 'TYR:plan': 8, 'ASN:plan1': 14, 'TRP:plan': 1, 'HIS:plan': 6, 'PHE:plan': 13, 'GLU:plan': 11, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 422 Chain: "r" Number of atoms: 1081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1081 Classifications: {'peptide': 165} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 82} Link IDs: {'PTRANS': 5, 'TRANS': 159} Chain breaks: 3 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 282 Unresolved non-hydrogen angles: 358 Unresolved non-hydrogen dihedrals: 226 Unresolved non-hydrogen chiralities: 35 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 1, 'TYR:plan': 3, 'ASN:plan1': 6, 'HIS:plan': 1, 'PHE:plan': 2, 'GLU:plan': 5, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 119 Chain: "s" Number of atoms: 193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 193 Classifications: {'peptide': 23} Link IDs: {'TRANS': 22} Chain: "t" Number of atoms: 1948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1948 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 227} Chain: "u" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 714 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 175 Unresolved non-hydrogen dihedrals: 116 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 80 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: "w" Number of atoms: 1462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1462 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 7, 'TRANS': 172} Chain breaks: 2 Chain: "y" Number of atoms: 1097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1097 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 187} Link IDs: {'PTRANS': 7, 'TRANS': 215} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 607 Unresolved non-hydrogen angles: 793 Unresolved non-hydrogen dihedrals: 469 Unresolved non-hydrogen chiralities: 79 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 12, 'PHE:plan': 7, 'GLU:plan': 16, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 328 Chain: "z" Number of atoms: 292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 292 Classifications: {'peptide': 35} Link IDs: {'PTRANS': 1, 'TRANS': 33} Chain: "T" Number of atoms: 138 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 138 Classifications: {'peptide': 18} Link IDs: {'PTRANS': 2, 'TRANS': 15} 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 94776 SG CYS j 19 129.765 139.313 172.108 1.00 29.83 S ATOM 94804 SG CYS j 22 132.340 140.137 169.351 1.00 32.76 S ATOM 94900 SG CYS j 34 130.821 136.758 169.504 1.00 11.52 S ATOM 94917 SG CYS j 37 133.194 137.866 172.340 1.00 8.67 S Time building chain proxies: 43.44, per 1000 atoms: 0.37 Number of scatterers: 116762 At special positions: 0 Unit cell: (244.86, 207.76, 321.18, 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 156 16.00 P 2372 15.00 O 28460 8.00 N 21708 7.00 C 64065 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS u 9 " - pdb=" SG CYS u 32 " distance=2.93 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: 42.48 Conformation dependent library (CDL) restraints added in 9.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN j 101 " pdb="ZN ZN j 101 " - pdb=" SG CYS j 34 " 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 37 " Number of angles added : 6 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17552 Finding SS restraints... Secondary structure from input PDB file: 350 helices and 98 sheets defined 43.7% alpha, 15.7% beta 757 base pairs and 1357 stacking pairs defined. Time for finding SS restraints: 35.70 Creating SS restraints... Processing helix chain '7' and resid 483 through 499 Processing helix chain '7' and resid 509 through 517 Processing helix chain '7' and resid 550 through 569 Processing helix chain '7' and resid 574 through 589 Proline residue: 7 581 - end of helix Processing helix chain '7' and resid 602 through 623 Processing helix chain '7' and resid 629 through 637 removed outlier: 4.239A pdb=" N VAL 7 633 " --> pdb=" O ASP 7 629 " (cutoff:3.500A) Processing helix chain '8' and resid 6 through 20 removed outlier: 4.018A pdb=" N ASN 8 20 " --> pdb=" O ALA 8 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 68 Processing helix chain 'A' and resid 82 through 84 No H-bonds generated for 'chain 'A' and resid 82 through 84' Processing helix chain 'A' and resid 85 through 94 Processing helix chain 'A' and resid 153 through 157 Processing helix chain 'A' and resid 158 through 173 Processing helix chain 'B' and resid 111 through 116 Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 130 through 140 Processing helix chain 'B' and resid 141 through 155 Processing helix chain 'B' and resid 187 through 198 Processing helix chain 'B' and resid 204 through 209 Processing helix chain 'B' and resid 347 through 352 Processing helix chain 'B' and resid 372 through 380 Processing helix chain 'C' and resid 25 through 30 Processing helix chain 'C' and resid 33 through 45 Processing helix chain 'C' and resid 116 through 132 removed outlier: 3.679A pdb=" N GLY C 132 " --> pdb=" O VAL C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 141 Processing helix chain 'C' and resid 156 through 159 Processing helix chain 'C' and resid 163 through 174 Processing helix chain 'C' and resid 176 through 186 removed outlier: 4.116A pdb=" N VAL C 180 " --> pdb=" O ALA C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 222 Processing helix chain 'C' and resid 233 through 235 No H-bonds generated for 'chain 'C' and resid 233 through 235' 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 259 Processing helix chain 'C' and resid 259 through 265 Processing helix chain 'C' and resid 288 through 294 Processing helix chain 'C' and resid 295 through 300 Processing helix chain 'C' and resid 323 through 331 Processing helix chain 'C' and resid 353 through 361 Processing helix chain 'D' and resid 98 through 108 Processing helix chain 'D' and resid 113 through 118 removed outlier: 3.964A pdb=" N ARG D 118 " --> pdb=" O GLU D 114 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 3.947A pdb=" N ALA D 125 " --> pdb=" O PRO D 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 138 through 155 Proline residue: D 146 - end of helix Processing helix chain 'D' and resid 157 through 161 Processing helix chain 'D' and resid 170 through 185 Processing helix chain 'D' and resid 200 through 210 removed outlier: 3.663A pdb=" N ASP D 206 " --> pdb=" O ARG D 202 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS D 210 " --> pdb=" O ASP D 206 " (cutoff:3.500A) Processing helix chain 'D' and resid 218 through 229 removed outlier: 3.562A pdb=" N LEU D 223 " --> pdb=" O PRO D 219 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP D 224 " --> pdb=" O GLY D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 252 Processing helix chain 'D' and resid 253 through 264 Processing helix chain 'D' and resid 279 through 290 removed outlier: 3.515A pdb=" N GLU D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ILE D 288 " --> pdb=" O ASP D 284 " (cutoff:3.500A) Processing helix chain 'D' and resid 322 through 334 Processing helix chain 'D' and resid 345 through 359 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 424 removed outlier: 4.292A pdb=" N HIS D 422 " --> pdb=" O ARG D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 442 through 445 Processing helix chain 'D' and resid 446 through 455 removed outlier: 3.798A pdb=" N ARG D 450 " --> pdb=" O LEU D 446 " (cutoff:3.500A) Processing helix chain 'D' and resid 472 through 483 Processing helix chain 'D' and resid 483 through 503 Processing helix chain 'D' and resid 516 through 525 Processing helix chain 'E' and resid 85 through 90 Processing helix chain 'E' and resid 120 through 125 Processing helix chain 'E' and resid 143 through 148 removed outlier: 3.584A pdb=" N ASN E 147 " --> pdb=" O ASN E 143 " (cutoff:3.500A) Processing helix chain 'E' and resid 150 through 171 Proline residue: E 166 - end of helix Processing helix chain 'E' and resid 173 through 180 Processing helix chain 'F' and resid 38 through 80 Processing helix chain 'F' and resid 103 through 113 removed outlier: 3.846A pdb=" N ILE F 109 " --> pdb=" O LYS F 105 " (cutoff:3.500A) Processing helix chain 'F' and resid 127 through 137 removed outlier: 4.060A pdb=" N GLU F 132 " --> pdb=" O LYS F 128 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N MET F 133 " --> pdb=" O ALA F 129 " (cutoff:3.500A) Processing helix chain 'F' and resid 147 through 159 Processing helix chain 'F' and resid 172 through 181 removed outlier: 3.975A pdb=" N ILE F 176 " --> pdb=" O ASP F 172 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA F 179 " --> pdb=" O ILE F 175 " (cutoff:3.500A) Processing helix chain 'F' and resid 187 through 197 Processing helix chain 'F' and resid 201 through 209 Processing helix chain 'F' and resid 240 through 250 removed outlier: 4.499A pdb=" N GLY F 244 " --> pdb=" O GLU F 240 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS F 248 " --> pdb=" O GLY F 244 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 69 removed outlier: 3.603A pdb=" N LEU G 67 " --> pdb=" O LYS G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 77 Processing helix chain 'G' and resid 78 through 80 No H-bonds generated for 'chain 'G' and resid 78 through 80' Processing helix chain 'G' and resid 83 through 95 Processing helix chain 'G' and resid 101 through 119 Processing helix chain 'G' and resid 135 through 145 Processing helix chain 'G' and resid 159 through 163 Processing helix chain 'G' and resid 165 through 174 Processing helix chain 'G' and resid 182 through 190 removed outlier: 4.185A pdb=" N LEU G 186 " --> pdb=" O ASN G 182 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE G 190 " --> pdb=" O LEU G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 206 No H-bonds generated for 'chain 'G' and resid 204 through 206' Processing helix chain 'G' and resid 207 through 222 Processing helix chain 'G' and resid 228 through 232 removed outlier: 3.808A pdb=" N LYS G 232 " --> pdb=" O SER G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 241 through 257 removed outlier: 4.034A pdb=" N THR G 256 " --> pdb=" O ALA G 252 " (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 84 removed outlier: 3.982A pdb=" N CYS H 67 " --> pdb=" O LYS H 63 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ILE H 68 " --> pdb=" O HIS H 64 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ARG H 69 " --> pdb=" O ASN H 65 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 148 through 163 Processing helix chain 'I' and resid 224 through 234 Processing helix chain 'I' and resid 238 through 249 Processing helix chain 'I' and resid 255 through 272 Processing helix chain 'I' and resid 293 through 321 removed outlier: 3.741A pdb=" N PHE I 321 " --> pdb=" O ILE I 317 " (cutoff:3.500A) Processing helix chain 'I' and resid 331 through 347 Processing helix chain 'I' and resid 352 through 365 Processing helix chain 'I' and resid 372 through 387 Processing helix chain 'I' and resid 390 through 407 Processing helix chain 'I' and resid 412 through 418 removed outlier: 3.942A pdb=" N TYR I 416 " --> pdb=" O LEU I 412 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU I 418 " --> pdb=" O ASP I 414 " (cutoff:3.500A) Processing helix chain 'I' and resid 419 through 422 Processing helix chain 'I' and resid 453 through 504 removed outlier: 3.662A pdb=" N LYS I 458 " --> pdb=" O LYS I 454 " (cutoff:3.500A) Processing helix chain 'I' and resid 507 through 519 Processing helix chain 'I' and resid 523 through 536 removed outlier: 3.761A pdb=" N LEU I 531 " --> pdb=" O LEU I 527 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN I 532 " --> pdb=" O GLY I 528 " (cutoff:3.500A) Processing helix chain 'I' and resid 554 through 570 Processing helix chain 'I' and resid 584 through 593 Processing helix chain 'I' and resid 593 through 598 Processing helix chain 'I' and resid 630 through 643 Processing helix chain 'I' and resid 650 through 663 removed outlier: 3.968A pdb=" N SER I 654 " --> pdb=" O SER I 650 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG I 658 " --> pdb=" O SER I 654 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I 659 " --> pdb=" O PHE I 655 " (cutoff:3.500A) Processing helix chain 'I' and resid 667 through 680 removed outlier: 3.666A pdb=" N LEU I 678 " --> pdb=" O ASP I 674 " (cutoff:3.500A) Processing helix chain 'I' and resid 686 through 690 removed outlier: 4.180A pdb=" N SER I 689 " --> pdb=" O SER I 686 " (cutoff:3.500A) Processing helix chain 'I' and resid 722 through 728 removed outlier: 3.968A pdb=" N ASN I 728 " --> pdb=" O PHE I 724 " (cutoff:3.500A) Processing helix chain 'I' and resid 731 through 742 removed outlier: 4.242A pdb=" N SER I 735 " --> pdb=" O SER I 731 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN I 736 " --> pdb=" O PRO I 732 " (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 159 removed outlier: 3.963A pdb=" N GLU J 159 " --> pdb=" O ALA J 155 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 208 removed outlier: 3.669A pdb=" N LYS J 183 " --> pdb=" O ASP J 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 14 through 27 removed outlier: 3.753A pdb=" N GLU K 22 " --> pdb=" O SER K 18 " (cutoff:3.500A) Processing helix chain 'K' and resid 95 through 106 Processing helix chain 'K' and resid 117 through 124 removed outlier: 3.568A pdb=" N TRP K 124 " --> pdb=" O LEU K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 126 through 137 removed outlier: 3.746A pdb=" N PHE K 137 " --> pdb=" O LEU K 133 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 155 through 160 Processing helix chain 'K' and resid 174 through 188 Processing helix chain 'K' and resid 209 through 228 Processing helix chain 'K' and resid 232 through 234 No H-bonds generated for 'chain 'K' and resid 232 through 234' Processing helix chain 'K' and resid 256 through 265 Processing helix chain 'L' and resid 27 through 46 Processing helix chain 'L' and resid 76 through 84 Processing helix chain 'L' and resid 88 through 93 removed outlier: 4.283A pdb=" N THR L 92 " --> pdb=" O ARG L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 122 removed outlier: 3.524A pdb=" N GLU L 114 " --> pdb=" O GLN L 110 " (cutoff:3.500A) Processing helix chain 'M' and resid 70 through 82 Processing helix chain 'M' and resid 90 through 105 Processing helix chain 'M' and resid 106 through 123 removed outlier: 4.191A pdb=" N GLN M 123 " --> pdb=" O GLN M 119 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 11 Processing helix chain 'N' and resid 16 through 33 Processing helix chain 'N' and resid 44 through 51 Processing helix chain 'N' and resid 97 through 110 Processing helix chain 'N' and resid 139 through 144 Processing helix chain 'N' and resid 148 through 157 removed outlier: 3.612A pdb=" N ASN N 153 " --> pdb=" O TRP N 150 " (cutoff:3.500A) Proline residue: N 154 - end of helix Processing helix chain 'N' and resid 165 through 172 removed outlier: 3.525A pdb=" N ARG N 172 " --> pdb=" O GLY N 168 " (cutoff:3.500A) Processing helix chain 'O' and resid 16 through 31 Processing helix chain 'O' and resid 38 through 41 Processing helix chain 'O' and resid 47 through 60 Processing helix chain 'O' and resid 66 through 70 Processing helix chain 'O' and resid 76 through 87 Processing helix chain 'O' and resid 93 through 102 Processing helix chain 'O' and resid 110 through 115 removed outlier: 3.983A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) Processing helix chain 'O' and resid 121 through 124 Processing helix chain 'O' and resid 125 through 130 Processing helix chain 'O' and resid 139 through 147 Processing helix chain 'O' and resid 150 through 186 removed outlier: 3.849A pdb=" N GLU O 184 " --> pdb=" O ALA O 180 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA O 185 " --> pdb=" O SER O 181 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N SER O 186 " --> pdb=" O ALA O 182 " (cutoff:3.500A) Processing helix chain 'O' and resid 186 through 192 removed outlier: 4.421A pdb=" N GLN O 190 " --> pdb=" O SER O 186 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU O 192 " --> pdb=" O VAL O 188 " (cutoff:3.500A) Processing helix chain 'O' and resid 193 through 196 Processing helix chain 'P' and resid 25 through 37 Processing helix chain 'P' and resid 40 through 53 Processing helix chain 'P' and resid 70 through 77 removed outlier: 4.361A pdb=" N GLU P 75 " --> pdb=" O GLN P 72 " (cutoff:3.500A) Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.599A pdb=" N VAL P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 168 through 178 removed outlier: 3.583A pdb=" N ALA P 173 " --> pdb=" O LEU P 169 " (cutoff:3.500A) Processing helix chain 'Q' and resid 22 through 39 Processing helix chain 'Q' and resid 41 through 53 Processing helix chain 'Q' and resid 54 through 58 Processing helix chain 'Q' and resid 63 through 71 Processing helix chain 'Q' and resid 108 through 118 Processing helix chain 'Q' and resid 124 through 132 Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 28 through 35 Processing helix chain 'R' and resid 37 through 47 Processing helix chain 'R' and resid 92 through 112 Processing helix chain 'R' and resid 116 through 128 Processing helix chain 'R' and resid 134 through 145 Processing helix chain 'S' and resid 32 through 49 Processing helix chain 'S' and resid 97 through 113 Processing helix chain 'S' and resid 136 through 141 Processing helix chain 'U' and resid 16 through 23 Processing helix chain 'U' and resid 26 through 38 Processing helix chain 'U' and resid 70 through 86 Processing helix chain 'V' and resid 121 through 128 Processing helix chain 'V' and resid 128 through 135 Processing helix chain 'W' and resid 19 through 35 Processing helix chain 'W' and resid 49 through 59 removed outlier: 3.742A pdb=" N ASP W 59 " --> pdb=" O ARG W 55 " (cutoff:3.500A) Processing helix chain 'W' and resid 71 through 78 Processing helix chain 'W' and resid 88 through 96 removed outlier: 3.789A pdb=" N LEU W 92 " --> pdb=" O ASN W 88 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU W 95 " --> pdb=" O LYS W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 113 through 119 Processing helix chain 'W' and resid 161 through 169 removed outlier: 3.792A pdb=" N VAL W 165 " --> pdb=" O LEU W 161 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG W 166 " --> pdb=" O GLU W 162 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY W 169 " --> pdb=" O VAL W 165 " (cutoff:3.500A) Processing helix chain 'W' and resid 195 through 205 Processing helix chain 'X' and resid 3 through 7 Processing helix chain 'X' and resid 12 through 16 Processing helix chain 'X' and resid 57 through 61 Processing helix chain 'X' and resid 68 through 77 Processing helix chain 'X' and resid 90 through 103 Processing helix chain 'X' and resid 130 through 139 Processing helix chain 'Y' and resid 10 through 20 Processing helix chain 'Y' and resid 22 through 30 removed outlier: 4.193A pdb=" N VAL Y 28 " --> pdb=" O SER Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 35 through 43 Processing helix chain 'Y' and resid 74 through 76 No H-bonds generated for 'chain 'Y' and resid 74 through 76' Processing helix chain 'Y' and resid 111 through 121 Processing helix chain 'Z' and resid 58 through 67 Processing helix chain 'Z' and resid 89 through 93 Processing helix chain 'Z' and resid 97 through 103 Processing helix chain 'Z' and resid 103 through 125 Processing helix chain 'Z' and resid 127 through 132 Processing helix chain 'a' and resid 74 through 76 No H-bonds generated for 'chain 'a' and resid 74 through 76' Processing helix chain 'a' and resid 77 through 82 removed outlier: 3.896A pdb=" N LEU a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 83 through 91 Processing helix chain 'a' and resid 130 through 140 Processing helix chain 'b' and resid 14 through 30 Processing helix chain 'b' and resid 39 through 69 removed outlier: 3.515A pdb=" N PHE b 69 " --> pdb=" O ILE b 65 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'b' and resid 88 through 119 removed outlier: 4.021A pdb=" N TYR b 119 " --> pdb=" O ARG b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 122 through 144 Processing helix chain 'b' and resid 145 through 161 removed outlier: 3.536A pdb=" N GLU b 149 " --> pdb=" O LYS b 145 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 189 Processing helix chain 'b' and resid 235 through 246 removed outlier: 3.637A 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 275 through 280 Processing helix chain 'b' and resid 328 through 344 Processing helix chain 'b' and resid 399 through 407 Processing helix chain 'b' and resid 424 through 430 Processing helix chain 'b' and resid 440 through 445 Processing helix chain 'c' and resid 23 through 35 removed outlier: 3.625A pdb=" N LYS c 33 " --> pdb=" O ALA c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 40 through 51 Processing helix chain 'c' and resid 63 through 78 Processing helix chain 'c' and resid 87 through 96 Processing helix chain 'd' and resid 21 through 25 Processing helix chain 'd' and resid 32 through 50 Processing helix chain 'd' and resid 57 through 65 Processing helix chain 'd' and resid 66 through 68 No H-bonds generated for 'chain 'd' and resid 66 through 68' Processing helix chain 'e' and resid 51 through 55 Processing helix chain 'e' and resid 75 through 81 removed outlier: 3.569A pdb=" N LEU e 81 " --> pdb=" O SER e 77 " (cutoff:3.500A) Processing helix chain 'e' and resid 82 through 86 removed outlier: 3.974A pdb=" N ASN e 86 " --> pdb=" O LEU e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 98 through 113 Processing helix chain 'f' and resid 38 through 43 Processing helix chain 'f' and resid 91 through 95 removed outlier: 3.627A pdb=" N PHE f 95 " --> pdb=" O ALA f 92 " (cutoff:3.500A) Processing helix chain 'g' and resid 60 through 65 Processing helix chain 'g' and resid 66 through 71 removed outlier: 3.517A pdb=" N LYS g 70 " --> pdb=" O SER g 66 " (cutoff:3.500A) Processing helix chain 'g' and resid 81 through 107 Processing helix chain 'h' and resid 4 through 10 Processing helix chain 'h' and resid 12 through 36 Processing helix chain 'h' and resid 39 through 72 removed outlier: 4.128A pdb=" N LYS h 47 " --> pdb=" O LEU h 43 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR h 48 " --> pdb=" O SER h 44 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 83 Processing helix chain 'h' and resid 87 through 93 Processing helix chain 'h' and resid 95 through 101 Processing helix chain 'h' and resid 103 through 113 Processing helix chain 'i' and resid 23 through 28 removed outlier: 3.513A pdb=" N LYS i 28 " --> pdb=" O SER i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 47 removed outlier: 3.638A pdb=" N GLY i 47 " --> pdb=" O ARG i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 49 through 61 Processing helix chain 'i' and resid 63 through 76 Processing helix chain 'i' and resid 77 through 98 Processing helix chain 'j' and resid 50 through 58 removed outlier: 3.894A pdb=" N ARG j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) Processing helix chain 'j' and resid 64 through 74 Processing helix chain 'k' and resid 7 through 17 Processing helix chain 'k' and resid 50 through 61 Processing helix chain 'l' and resid 5 through 21 removed outlier: 3.546A pdb=" N GLU l 14 " --> pdb=" O LYS l 10 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LYS l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N TYR l 19 " --> pdb=" O LYS l 15 " (cutoff:3.500A) Processing helix chain 'l' and resid 23 through 29 removed outlier: 3.984A pdb=" N LEU l 27 " --> pdb=" O ASN l 23 " (cutoff:3.500A) Processing helix chain 'l' and resid 48 through 58 removed outlier: 3.910A pdb=" N SER l 57 " --> pdb=" O LYS l 53 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL l 58 " --> pdb=" O MET l 54 " (cutoff:3.500A) Processing helix chain 'l' and resid 85 through 92 removed outlier: 3.989A pdb=" N GLN l 91 " --> pdb=" O ASP l 87 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N TYR l 92 " --> pdb=" O TYR l 88 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 110 removed outlier: 3.910A pdb=" N MET l 105 " --> pdb=" O SER l 101 " (cutoff:3.500A) Proline residue: l 106 - end of helix Processing helix chain 'l' and resid 149 through 154 Processing helix chain 'l' and resid 170 through 173 Processing helix chain 'm' and resid 133 through 137 removed outlier: 3.829A pdb=" N LYS m 137 " --> pdb=" O ILE m 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 146 through 156 Processing helix chain 'm' and resid 176 through 188 Processing helix chain 'm' and resid 221 through 226 removed outlier: 3.677A pdb=" N ARG m 224 " --> pdb=" O PRO m 221 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA m 226 " --> pdb=" O ARG m 223 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 244 Processing helix chain 'm' and resid 249 through 260 removed outlier: 3.665A pdb=" N ALA m 254 " --> pdb=" O SER m 250 " (cutoff:3.500A) Processing helix chain 'm' and resid 328 through 343 removed outlier: 3.540A pdb=" N TYR m 341 " --> pdb=" O CYS m 337 " (cutoff:3.500A) Processing helix chain 'm' and resid 355 through 359 Processing helix chain 'm' and resid 483 through 492 removed outlier: 3.900A pdb=" N ILE m 487 " --> pdb=" O SER m 483 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU m 488 " --> pdb=" O ASP m 484 " (cutoff:3.500A) Processing helix chain 'n' and resid 11 through 15 Processing helix chain 'n' and resid 19 through 27 Processing helix chain 'n' and resid 29 through 40 Processing helix chain 'n' and resid 49 through 54 Processing helix chain 'n' and resid 66 through 73 Processing helix chain 'n' and resid 75 through 97 removed outlier: 3.901A pdb=" N GLN n 79 " --> pdb=" O GLU n 75 " (cutoff:3.500A) Processing helix chain 'n' and resid 99 through 109 Processing helix chain 'n' and resid 115 through 123 Processing helix chain 'n' and resid 125 through 132 removed outlier: 3.567A pdb=" N ASP n 132 " --> pdb=" O ASP n 128 " (cutoff:3.500A) Processing helix chain 'n' and resid 133 through 144 Processing helix chain 'n' and resid 153 through 175 Processing helix chain 'n' and resid 215 through 242 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 removed outlier: 4.357A pdb=" N PHE n 371 " --> pdb=" O PHE n 367 " (cutoff:3.500A) Processing helix chain 'n' and resid 384 through 387 Processing helix chain 'n' and resid 420 through 431 removed outlier: 4.144A pdb=" N VAL n 424 " --> pdb=" O GLN n 420 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR n 425 " --> pdb=" O PRO n 421 " (cutoff:3.500A) Processing helix chain 'n' and resid 550 through 559 Processing helix chain 'n' and resid 560 through 565 Processing helix chain 'n' and resid 568 through 571 Processing helix chain 'n' and resid 572 through 598 removed outlier: 4.529A pdb=" N ASN n 578 " --> pdb=" O SER n 574 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN n 580 " --> pdb=" O LEU n 576 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG n 591 " --> pdb=" O ASN n 587 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASN n 592 " --> pdb=" O ASN n 588 " (cutoff:3.500A) Processing helix chain 'o' and resid 117 through 129 removed outlier: 4.022A pdb=" N GLN o 127 " --> pdb=" O MET o 123 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N PHE o 128 " --> pdb=" O TYR o 124 " (cutoff:3.500A) Processing helix chain 'o' and resid 155 through 167 removed outlier: 3.583A pdb=" N ALA o 159 " --> pdb=" O SER o 155 " (cutoff:3.500A) Processing helix chain 'o' and resid 202 through 212 Processing helix chain 'o' and resid 216 through 225 Processing helix chain 'o' and resid 226 through 238 removed outlier: 3.777A pdb=" N LYS o 234 " --> pdb=" O LYS o 230 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS o 237 " --> pdb=" O LEU o 233 " (cutoff:3.500A) Processing helix chain 'q' and resid 275 through 287 Processing helix chain 'q' and resid 313 through 319 Processing helix chain 'q' and resid 325 through 336 Proline residue: q 331 - end of helix Processing helix chain 'q' and resid 351 through 362 Processing helix chain 'q' and resid 373 through 388 removed outlier: 3.533A pdb=" N ALA q 379 " --> pdb=" O ALA q 375 " (cutoff:3.500A) Processing helix chain 'q' and resid 401 through 406 Processing helix chain 'q' and resid 441 through 458 Processing helix chain 'q' and resid 476 through 491 removed outlier: 4.162A pdb=" N ALA q 482 " --> pdb=" O ASP q 478 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N VAL q 483 " --> pdb=" O GLU q 479 " (cutoff:3.500A) Processing helix chain 'q' and resid 517 through 522 Processing helix chain 'r' and resid 5 through 15 Processing helix chain 'r' and resid 19 through 42 removed outlier: 4.616A pdb=" N ALA r 32 " --> pdb=" O ALA r 28 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN r 40 " --> pdb=" O SER r 36 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 72 removed outlier: 3.610A pdb=" N ARG r 71 " --> pdb=" O GLN r 67 " (cutoff:3.500A) Processing helix chain 'r' and resid 205 through 212 Processing helix chain 'r' and resid 247 through 252 Processing helix chain 's' and resid 12 through 25 Processing helix chain 't' and resid 25 through 45 Processing helix chain 't' and resid 53 through 76 removed outlier: 3.796A pdb=" N PHE t 57 " --> pdb=" O ARG t 53 " (cutoff:3.500A) Processing helix chain 't' and resid 102 through 112 Processing helix chain 't' and resid 126 through 136 Processing helix chain 't' and resid 146 through 158 Processing helix chain 't' and resid 171 through 180 removed outlier: 4.185A pdb=" N ILE t 175 " --> pdb=" O ASP t 171 " (cutoff:3.500A) Processing helix chain 't' and resid 181 through 183 No H-bonds generated for 'chain 't' and resid 181 through 183' Processing helix chain 't' and resid 186 through 197 Processing helix chain 't' and resid 200 through 208 Processing helix chain 't' and resid 219 through 225 Processing helix chain 't' and resid 240 through 247 Processing helix chain 'u' and resid 33 through 42 Processing helix chain 'u' and resid 45 through 49 Processing helix chain 'u' and resid 52 through 58 Processing helix chain 'u' and resid 83 through 114 removed outlier: 3.794A pdb=" N LYS u 95 " --> pdb=" O LEU u 91 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG u 96 " --> pdb=" O ASN u 92 " (cutoff:3.500A) Processing helix chain 'v' and resid 3 through 11 removed outlier: 3.625A pdb=" N LYS v 9 " --> pdb=" O ARG v 5 " (cutoff:3.500A) Processing helix chain 'v' and resid 33 through 40 Processing helix chain 'v' and resid 45 through 54 Processing helix chain 'v' and resid 120 through 125 removed outlier: 3.713A pdb=" N ASP v 125 " --> pdb=" O ASP v 121 " (cutoff:3.500A) Processing helix chain 'v' and resid 135 through 152 Processing helix chain 'v' and resid 160 through 175 removed outlier: 3.956A pdb=" N LYS v 173 " --> pdb=" O ARG v 169 " (cutoff:3.500A) Processing helix chain 'v' and resid 178 through 185 removed outlier: 3.544A pdb=" N ASP v 185 " --> pdb=" O SER v 181 " (cutoff:3.500A) Processing helix chain 'v' and resid 194 through 207 removed outlier: 3.829A pdb=" N ALA v 207 " --> pdb=" O ILE v 203 " (cutoff:3.500A) Processing helix chain 'w' and resid 447 through 472 Processing helix chain 'w' and resid 474 through 483 Processing helix chain 'w' and resid 623 through 636 Processing helix chain 'w' and resid 639 through 647 Processing helix chain 'w' and resid 660 through 671 removed outlier: 4.326A pdb=" N GLU w 666 " --> pdb=" O TRP w 662 " (cutoff:3.500A) Processing helix chain 'w' and resid 678 through 690 Processing helix chain 'w' and resid 696 through 717 removed outlier: 4.353A pdb=" N ALA w 703 " --> pdb=" O LYS w 699 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLN w 704 " --> pdb=" O VAL w 700 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS w 707 " --> pdb=" O ALA w 703 " (cutoff:3.500A) Processing helix chain 'w' and resid 762 through 766 Processing helix chain 'w' and resid 785 through 796 removed outlier: 4.191A pdb=" N ASP w 789 " --> pdb=" O ARG w 785 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 16 removed outlier: 3.793A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 12 through 16' Processing helix chain 'y' and resid 31 through 43 removed outlier: 4.293A pdb=" N TYR y 35 " --> pdb=" O SER y 31 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 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 134 Processing helix chain 'y' and resid 147 through 152 Processing helix chain 'y' and resid 166 through 178 Processing helix chain 'y' and resid 192 through 196 Processing helix chain 'y' and resid 211 through 223 Processing helix chain 'z' and resid 88 through 100 removed outlier: 3.988A pdb=" N LYS z 100 " --> pdb=" O LYS z 96 " (cutoff:3.500A) Processing helix chain 'z' and resid 104 through 117 removed outlier: 3.636A pdb=" N PHE z 110 " --> pdb=" O LYS z 106 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU z 114 " --> pdb=" O PHE z 110 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 71 through 73 removed outlier: 6.700A pdb=" N VAL A 45 " --> pdb=" O LYS A 72 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LEU A 46 " --> pdb=" O PHE A 99 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N PHE A 101 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU A 48 " --> pdb=" O PHE A 101 " (cutoff:3.500A) removed outlier: 8.152A pdb=" N SER A 103 " --> pdb=" O LEU A 48 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N LEU A 109 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN A 231 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N HIS A 125 " --> pdb=" O ILE A 229 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N ILE A 229 " --> pdb=" O HIS A 125 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLU A 127 " --> pdb=" O MET A 227 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N MET A 227 " --> pdb=" O GLU A 127 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N ILE A 230 " --> pdb=" O LYS A 244 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N LYS A 244 " --> pdb=" O ILE A 230 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ILE A 232 " --> pdb=" O ILE A 242 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 71 through 73 removed outlier: 6.700A pdb=" N VAL A 45 " --> pdb=" O LYS A 72 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LEU A 46 " --> pdb=" O PHE A 99 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N PHE A 101 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N LEU A 48 " --> pdb=" O PHE A 101 " (cutoff:3.500A) removed outlier: 8.152A pdb=" N SER A 103 " --> pdb=" O LEU A 48 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N LEU A 109 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN A 231 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N HIS A 125 " --> pdb=" O ILE A 229 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N ILE A 229 " --> pdb=" O HIS A 125 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLU A 127 " --> pdb=" O MET A 227 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N MET A 227 " --> pdb=" O GLU A 127 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N ILE A 221 " --> pdb=" O GLU A 204 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N GLU A 204 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASN A 202 " --> pdb=" O PRO A 223 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N PHE A 225 " --> pdb=" O PHE A 200 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N PHE A 200 " --> pdb=" O PHE A 225 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N LEU A 149 " --> pdb=" O VAL J 121 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 42 through 43 removed outlier: 5.149A pdb=" N VAL B 158 " --> pdb=" O VAL B 183 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N HIS B 163 " --> pdb=" O VAL B 86 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N VAL B 86 " --> pdb=" O HIS B 163 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N THR B 103 " --> pdb=" O GLY B 91 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N VAL B 93 " --> pdb=" O SER B 101 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N SER B 101 " --> pdb=" O VAL B 93 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N THR B 95 " --> pdb=" O LEU B 99 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N LEU B 99 " --> pdb=" O THR B 95 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 42 through 43 removed outlier: 5.149A pdb=" N VAL B 158 " --> pdb=" O VAL B 183 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N HIS B 163 " --> pdb=" O VAL B 86 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N VAL B 86 " --> pdb=" O HIS B 163 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 356 through 359 removed outlier: 6.799A pdb=" N LEU B 356 " --> pdb=" O ASP B 59 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ASP B 59 " --> pdb=" O LEU B 356 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N VAL B 335 " --> pdb=" O VAL B 220 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N VAL B 220 " --> pdb=" O VAL B 335 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N VAL B 217 " --> pdb=" O LEU B 278 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N LEU B 278 " --> pdb=" O VAL B 217 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N GLY B 219 " --> pdb=" O THR B 276 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N THR B 276 " --> pdb=" O GLY B 219 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LYS B 281 " --> pdb=" O ASN B 325 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N MET B 323 " --> pdb=" O TYR B 283 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ILE B 285 " --> pdb=" O PHE B 321 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE B 321 " --> pdb=" O ILE B 285 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG B 70 " --> pdb=" O LEU B 60 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY B 52 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N GLU B 80 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N LYS B 50 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 17 through 23 removed outlier: 4.417A pdb=" N ILE C 10 " --> pdb=" O SER C 18 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N GLU C 20 " --> pdb=" O VAL C 8 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N VAL C 8 " --> pdb=" O GLU C 20 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL C 153 " --> pdb=" O SER C 9 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N LEU C 152 " --> pdb=" O TRP C 252 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N LEU C 208 " --> pdb=" O ILE C 251 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N THR C 253 " --> pdb=" O LEU C 208 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N VAL C 210 " --> pdb=" O THR C 253 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL C 209 " --> pdb=" O VAL C 230 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 64 through 65 Processing sheet with id=AA8, first strand: chain 'C' and resid 188 through 189 Processing sheet with id=AA9, first strand: chain 'D' and resid 192 through 195 removed outlier: 6.490A pdb=" N VAL D 164 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 7.464A pdb=" N ALA D 217 " --> pdb=" O VAL D 164 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ILE D 166 " --> pdb=" O ALA D 217 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL D 129 " --> pdb=" O THR D 271 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU D 273 " --> pdb=" O VAL D 129 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 364 through 365 removed outlier: 6.755A pdb=" N VAL D 339 " --> pdb=" O LEU D 390 " (cutoff:3.500A) removed outlier: 7.998A pdb=" N CYS D 392 " --> pdb=" O VAL D 339 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N VAL D 341 " --> pdb=" O CYS D 392 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE D 408 " --> pdb=" O LEU D 438 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N PHE D 440 " --> pdb=" O ILE D 408 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N GLN D 410 " --> pdb=" O PHE D 440 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N TYR D 315 " --> pdb=" O PHE D 462 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 94 through 97 removed outlier: 6.832A pdb=" N THR E 79 " --> pdb=" O GLN E 75 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N GLN E 75 " --> pdb=" O THR E 79 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N VAL E 81 " --> pdb=" O LEU E 73 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 82 through 84 removed outlier: 4.019A pdb=" N TYR F 82 " --> pdb=" O VAL T 141 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N VAL T 141 " --> pdb=" O TYR F 82 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL F 84 " --> pdb=" O HIS T 139 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N HIS T 139 " --> pdb=" O VAL F 84 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'F' and resid 212 through 213 removed outlier: 3.996A pdb=" N ASN F 120 " --> pdb=" O ARG F 95 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N VAL F 141 " --> pdb=" O GLY F 236 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N ARG F 238 " --> pdb=" O VAL F 141 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N TYR F 143 " --> pdb=" O ARG F 238 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 160 through 162 Processing sheet with id=AB6, first strand: chain 'G' and resid 70 through 71 Processing sheet with id=AB7, first strand: chain 'G' and resid 133 through 134 Processing sheet with id=AB8, first strand: chain 'H' and resid 6 through 12 Processing sheet with id=AB9, first strand: chain 'H' and resid 18 through 20 removed outlier: 4.028A pdb=" N ASP H 20 " --> pdb=" O THR H 27 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 130 through 134 removed outlier: 5.896A pdb=" N ARG H 91 " --> pdb=" O VAL H 179 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N VAL H 179 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N VAL H 93 " --> pdb=" O ILE H 177 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ILE H 177 " --> pdb=" O VAL H 93 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 100 through 104 Processing sheet with id=AC3, first strand: chain 'K' and resid 198 through 205 removed outlier: 5.925A pdb=" N SER K 198 " --> pdb=" O THR K 59 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N THR K 59 " --> pdb=" O SER K 198 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N MET K 200 " --> pdb=" O LEU K 57 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N LEU K 57 " --> pdb=" O MET K 200 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LYS K 202 " --> pdb=" O LEU K 55 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N LEU K 55 " --> pdb=" O LYS K 202 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY K 204 " --> pdb=" O VAL K 53 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N ALA K 237 " --> pdb=" O ASN K 253 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ASN K 253 " --> pdb=" O ALA K 237 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N ILE K 239 " --> pdb=" O LEU K 251 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 72 through 74 removed outlier: 3.627A pdb=" N PHE K 191 " --> pdb=" O TYR K 72 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'K' and resid 111 through 116 removed outlier: 6.270A pdb=" N ALA K 87 " --> pdb=" O VAL K 111 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG K 113 " --> pdb=" O ALA K 87 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N CYS K 88 " --> pdb=" O LEU K 141 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ASP K 143 " --> pdb=" O CYS K 88 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ILE K 90 " --> pdb=" O ASP K 143 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'L' and resid 22 through 24 Processing sheet with id=AC7, first strand: chain 'L' and resid 57 through 58 Processing sheet with id=AC8, first strand: chain 'L' and resid 123 through 125 Processing sheet with id=AC9, first strand: chain 'M' and resid 49 through 52 removed outlier: 6.601A pdb=" N ARG M 36 " --> pdb=" O VAL M 32 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL M 32 " --> pdb=" O ARG M 36 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ASP M 40 " --> pdb=" O ILE M 28 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ILE M 28 " --> pdb=" O ASP M 40 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ARG M 12 " --> pdb=" O ILE M 28 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ILE M 61 " --> pdb=" O VAL M 13 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N LEU M 15 " --> pdb=" O THR M 59 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N THR M 59 " --> pdb=" O LEU M 15 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'N' and resid 36 through 39 removed outlier: 4.451A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLU N 131 " --> pdb=" O TRP N 120 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N TRP N 120 " --> pdb=" O GLU N 131 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ILE N 133 " --> pdb=" O SER N 118 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N SER N 118 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N VAL N 135 " --> pdb=" O LEU N 116 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N LEU N 116 " --> pdb=" O VAL N 135 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'O' and resid 7 through 11 removed outlier: 6.204A pdb=" N VAL O 8 " --> pdb=" O VAL O 35 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N VAL O 37 " --> pdb=" O VAL O 8 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N ILE O 10 " --> pdb=" O VAL O 37 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N VAL O 34 " --> pdb=" O GLN O 104 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'O' and resid 43 through 45 Processing sheet with id=AD4, first strand: chain 'P' and resid 14 through 22 removed outlier: 5.590A pdb=" N SER P 144 " --> pdb=" O TYR P 21 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ALA P 151 " --> pdb=" O ILE P 114 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ILE P 114 " --> pdb=" O ALA P 151 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'P' and resid 58 through 59 Processing sheet with id=AD6, first strand: chain 'Q' and resid 61 through 62 removed outlier: 6.310A pdb=" N THR Q 82 " --> pdb=" O ALA Q 103 " (cutoff:3.500A) removed outlier: 8.394A pdb=" N LEU Q 105 " --> pdb=" O THR Q 82 " (cutoff:3.500A) removed outlier: 9.606A pdb=" N VAL Q 84 " --> pdb=" O LEU Q 105 " (cutoff:3.500A) removed outlier: 8.543A pdb=" N PHE Q 107 " --> pdb=" O VAL Q 84 " (cutoff:3.500A) removed outlier: 10.704A pdb=" N GLY Q 86 " --> pdb=" O PHE Q 107 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ILE Q 102 " --> pdb=" O LEU Q 123 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'Q' and resid 61 through 62 Processing sheet with id=AD8, first strand: chain 'R' and resid 22 through 24 Processing sheet with id=AD9, first strand: chain 'S' and resid 55 through 62 removed outlier: 5.055A pdb=" N ILE S 57 " --> pdb=" O ARG S 11 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ARG S 11 " --> pdb=" O ILE S 57 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'S' and resid 89 through 95 removed outlier: 4.090A pdb=" N VAL S 73 " --> pdb=" O VAL S 128 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'U' and resid 51 through 53 removed outlier: 3.944A pdb=" N LEU U 103 " --> pdb=" O ASP U 15 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N VAL U 100 " --> pdb=" O THR U 96 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THR U 96 " --> pdb=" O VAL U 100 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'U' and resid 39 through 40 Processing sheet with id=AE4, first strand: chain 'V' and resid 19 through 20 Processing sheet with id=AE5, first strand: chain 'V' and resid 24 through 27 removed outlier: 6.344A pdb=" N ASN V 35 " --> pdb=" O LYS V 65 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LEU V 61 " --> pdb=" O VAL V 39 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N VAL V 41 " --> pdb=" O MET V 59 " (cutoff:3.500A) removed outlier: 8.525A pdb=" N MET V 59 " --> pdb=" O VAL V 41 " (cutoff:3.500A) removed outlier: 8.897A pdb=" N GLY V 102 " --> pdb=" O ILE V 24 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ASN V 26 " --> pdb=" O GLY V 102 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N ILE V 104 " --> pdb=" O ASN V 26 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'V' and resid 87 through 88 removed outlier: 5.871A pdb=" N TYR V 94 " --> pdb=" O MET u 20 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N VAL u 22 " --> pdb=" O TYR V 94 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N TYR V 96 " --> pdb=" O VAL u 22 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'W' and resid 136 through 137 removed outlier: 3.634A pdb=" N ILE W 137 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE W 185 " --> pdb=" O ILE W 137 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'W' and resid 140 through 141 Processing sheet with id=AE9, first strand: chain 'X' and resid 62 through 65 removed outlier: 4.208A pdb=" N LYS X 119 " --> pdb=" O VAL X 85 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'Y' and resid 31 through 33 Processing sheet with id=AF2, first strand: chain 'Y' and resid 66 through 67 removed outlier: 6.857A pdb=" N GLN Y 54 " --> pdb=" O THR Y 106 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Y' and resid 69 through 73 removed outlier: 3.803A pdb=" N SER Y 71 " --> pdb=" O LEU Y 80 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Y' and resid 85 through 87 Processing sheet with id=AF5, first strand: chain 'Z' and resid 70 through 76 removed outlier: 7.999A pdb=" N HIS Z 40 " --> pdb=" O ALA Z 28 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA Z 28 " --> pdb=" O HIS Z 40 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL Z 42 " --> pdb=" O LEU Z 26 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL Z 46 " --> pdb=" O LYS Z 22 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N LYS Z 22 " --> pdb=" O VAL Z 46 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS Z 21 " --> pdb=" O ILE Z 13 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LYS Z 9 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL Z 10 " --> pdb=" O THR Z 83 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'a' and resid 72 through 73 Processing sheet with id=AF7, first strand: chain 'a' and resid 100 through 102 Processing sheet with id=AF8, first strand: chain 'b' and resid 206 through 211 removed outlier: 3.578A pdb=" N PHE b 206 " --> pdb=" O ASP b 221 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N THR b 170 " --> pdb=" O ALA b 250 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'b' and resid 254 through 256 Processing sheet with id=AG1, first strand: chain 'c' and resid 36 through 38 removed outlier: 6.415A pdb=" N LYS c 36 " --> pdb=" O ILE c 107 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ILE c 56 " --> pdb=" O HIS c 82 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N TYR c 84 " --> pdb=" O ILE c 56 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N ILE c 58 " --> pdb=" O TYR c 84 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'd' and resid 53 through 56 removed outlier: 4.179A pdb=" N THR d 14 " --> pdb=" O VAL d 111 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'e' and resid 69 through 73 removed outlier: 5.868A pdb=" N LYS e 69 " --> pdb=" O ALA e 90 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N GLU e 92 " --> pdb=" O LYS e 69 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N PHE e 71 " --> pdb=" O GLU e 92 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG3 Processing sheet with id=AG4, first strand: chain 'f' and resid 9 through 19 removed outlier: 5.927A pdb=" N HIS f 14 " --> pdb=" O LYS f 32 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N LYS f 32 " --> pdb=" O HIS f 14 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SER f 16 " --> pdb=" O ILE f 30 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N THR f 28 " --> pdb=" O GLN f 18 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N GLY f 27 " --> pdb=" O PHE f 86 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N PHE f 86 " --> pdb=" O GLY f 27 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N ALA f 81 " --> pdb=" O PRO f 75 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ARG f 83 " --> pdb=" O ALA f 73 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N LYS f 64 " --> pdb=" O SER f 56 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ARG f 49 " --> pdb=" O MET f 102 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N VAL f 53 " --> pdb=" O SER f 98 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N SER f 98 " --> pdb=" O VAL f 53 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'g' and resid 20 through 24 Processing sheet with id=AG6, first strand: chain 'j' and resid 16 through 17 removed outlier: 3.600A pdb=" N THR j 33 " --> pdb=" O HIS j 28 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'k' and resid 4 through 5 removed outlier: 4.242A pdb=" N VAL k 47 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N SER k 22 " --> pdb=" O ARG k 38 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA k 23 " --> pdb=" O THR k 66 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'l' and resid 36 through 40 removed outlier: 6.540A pdb=" N VAL l 44 " --> pdb=" O PHE l 70 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE l 68 " --> pdb=" O TYR l 46 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'l' and resid 113 through 114 removed outlier: 6.315A pdb=" N PHE l 143 " --> pdb=" O GLN l 166 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ASP l 168 " --> pdb=" O LEU l 141 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N LEU l 141 " --> pdb=" O ASP l 168 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE l 133 " --> pdb=" O LEU l 141 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N PHE l 143 " --> pdb=" O VAL l 131 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N VAL l 131 " --> pdb=" O PHE l 143 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N VAL l 145 " --> pdb=" O GLN l 129 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N GLN l 129 " --> pdb=" O VAL l 145 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ILE l 97 " --> pdb=" O TYR l 134 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'm' and resid 118 through 119 removed outlier: 3.680A pdb=" N GLY m 118 " --> pdb=" O VAL m 165 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL m 165 " --> pdb=" O GLY m 118 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE m 164 " --> pdb=" O VAL m 173 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'm' and resid 345 through 348 Processing sheet with id=AH3, first strand: chain 'm' and resid 388 through 391 Processing sheet with id=AH4, first strand: chain 'm' and resid 454 through 457 removed outlier: 3.795A pdb=" N SER m 454 " --> pdb=" O ALA m 469 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA m 523 " --> pdb=" O PHE m 476 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'm' and resid 533 through 536 Processing sheet with id=AH6, first strand: chain 'm' and resid 576 through 581 removed outlier: 4.433A pdb=" N TYR m 595 " --> pdb=" O THR m 592 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N VAL m 596 " --> pdb=" O THR m 609 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THR m 609 " --> pdb=" O VAL m 596 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE m 598 " --> pdb=" O VAL m 607 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'm' and resid 617 through 622 Processing sheet with id=AH8, first strand: chain 'm' and resid 660 through 665 removed outlier: 5.853A pdb=" N VAL m 681 " --> pdb=" O ILE m 703 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE m 703 " --> pdb=" O VAL m 681 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL m 683 " --> pdb=" O LEU m 701 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'm' and resid 715 through 720 removed outlier: 6.827A pdb=" N ALA m 730 " --> pdb=" O LEU m 716 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N THR m 718 " --> pdb=" O PHE m 728 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N PHE m 728 " --> pdb=" O THR m 718 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'n' and resid 16 through 18 Processing sheet with id=AI2, first strand: chain 'n' and resid 177 through 182 removed outlier: 5.395A pdb=" N LEU n 177 " --> pdb=" O GLU n 192 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N GLU n 192 " --> pdb=" O LEU n 177 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'n' and resid 248 through 249 removed outlier: 4.119A pdb=" N LYS n 248 " --> pdb=" O GLU n 264 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU n 264 " --> pdb=" O LYS n 248 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI3 Processing sheet with id=AI4, first strand: chain 'n' and resid 379 through 382 removed outlier: 6.452A pdb=" N THR n 357 " --> pdb=" O HIS n 401 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE n 403 " --> pdb=" O THR n 357 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N PHE n 359 " --> pdb=" O ILE n 403 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N HIS n 402 " --> pdb=" O ILE n 419 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'o' and resid 131 through 138 removed outlier: 3.790A pdb=" N ARG o 133 " --> pdb=" O GLU o 152 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N TYR o 148 " --> pdb=" O SER o 137 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N VAL o 106 " --> pdb=" O ILE o 181 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'p' and resid 96 through 102 removed outlier: 6.671A pdb=" N ILE p 430 " --> pdb=" O LEU p 98 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N SER p 100 " --> pdb=" O LEU p 428 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N LEU p 428 " --> pdb=" O SER p 100 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLN p 427 " --> pdb=" O GLY p 423 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N GLY p 423 " --> pdb=" O GLN p 427 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'p' and resid 107 through 112 Processing sheet with id=AI8, first strand: chain 'p' and resid 146 through 151 removed outlier: 6.573A pdb=" N ALA p 161 " --> pdb=" O LYS p 147 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ALA p 149 " --> pdb=" O LEU p 159 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N LEU p 159 " --> pdb=" O ALA p 149 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N TRP p 151 " --> pdb=" O SER p 157 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N SER p 157 " --> pdb=" O TRP p 151 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LYS p 166 " --> pdb=" O SER p 162 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR p 191 " --> pdb=" O HIS p 169 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL p 171 " --> pdb=" O LEU p 189 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU p 189 " --> pdb=" O VAL p 171 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'p' and resid 202 through 203 removed outlier: 3.533A pdb=" N ILE p 263 " --> pdb=" O ILE p 223 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'p' and resid 275 through 277 removed outlier: 4.109A pdb=" N ASP p 305 " --> pdb=" O THR p 295 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ASP p 297 " --> pdb=" O ASN p 303 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N ASN p 303 " --> pdb=" O ASP p 297 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'p' and resid 313 through 319 Processing sheet with id=AJ3, first strand: chain 'p' and resid 358 through 363 removed outlier: 6.814A pdb=" N VAL p 374 " --> pdb=" O SER p 359 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N LEU p 361 " --> pdb=" O ALA p 372 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N ALA p 372 " --> pdb=" O LEU p 361 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N ALA p 363 " --> pdb=" O MET p 370 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N MET p 370 " --> pdb=" O ALA p 363 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N THR p 379 " --> pdb=" O SER p 375 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL p 382 " --> pdb=" O TYR p 393 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'q' and resid 288 through 292 removed outlier: 3.648A pdb=" N GLU q 305 " --> pdb=" O ASN q 289 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N GLU q 291 " --> pdb=" O VAL q 303 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N VAL q 303 " --> pdb=" O GLU q 291 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'q' and resid 392 through 395 removed outlier: 6.769A pdb=" N ILE q 367 " --> pdb=" O ILE q 393 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N CYS q 395 " --> pdb=" O ILE q 367 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N ALA q 369 " --> pdb=" O CYS q 395 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN q 370 " --> pdb=" O ASP q 345 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N VAL q 413 " --> pdb=" O VAL q 469 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N SER q 471 " --> pdb=" O VAL q 413 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N LEU q 415 " --> pdb=" O SER q 471 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLY q 466 " --> pdb=" O LYS q 543 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS q 540 " --> pdb=" O VAL q 497 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'q' and resid 392 through 395 removed outlier: 6.769A pdb=" N ILE q 367 " --> pdb=" O ILE q 393 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N CYS q 395 " --> pdb=" O ILE q 367 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N ALA q 369 " --> pdb=" O CYS q 395 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN q 370 " --> pdb=" O ASP q 345 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N VAL q 413 " --> pdb=" O VAL q 469 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N SER q 471 " --> pdb=" O VAL q 413 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N LEU q 415 " --> pdb=" O SER q 471 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLY q 466 " --> pdb=" O LYS q 543 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'q' and resid 510 through 511 Processing sheet with id=AJ8, first strand: chain 'r' and resid 180 through 184 removed outlier: 5.385A pdb=" N VAL r 199 " --> pdb=" O GLU r 221 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N GLU r 221 " --> pdb=" O VAL r 199 " (cutoff:3.500A) removed outlier: 8.422A pdb=" N ALA r 256 " --> pdb=" O LYS r 180 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N ASN r 182 " --> pdb=" O ALA r 256 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU r 258 " --> pdb=" O ASN r 182 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N THR r 184 " --> pdb=" O LEU r 258 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 't' and resid 211 through 212 removed outlier: 4.159A pdb=" N ASN t 119 " --> pdb=" O ARG t 94 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N VAL t 140 " --> pdb=" O GLY t 235 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N CYS t 237 " --> pdb=" O VAL t 140 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N TYR t 142 " --> pdb=" O CYS t 237 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 't' and resid 159 through 162 removed outlier: 3.569A pdb=" N ILE t 162 " --> pdb=" O GLN t 165 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'u' and resid 4 through 5 Processing sheet with id=AK3, first strand: chain 'w' and resid 757 through 760 removed outlier: 6.184A pdb=" N THR w 757 " --> pdb=" O LYS w 780 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N VAL w 782 " --> pdb=" O THR w 757 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N VAL w 759 " --> pdb=" O VAL w 782 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK3 Processing sheet with id=AK4, first strand: chain 'y' and resid 3 through 4 removed outlier: 5.975A pdb=" N LEU y 3 " --> pdb=" O ALA y 206 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'y' and resid 17 through 19 removed outlier: 6.633A pdb=" N ALA y 24 " --> pdb=" O VAL y 49 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'y' and resid 64 through 65 removed outlier: 3.508A pdb=" N CYS y 64 " --> pdb=" O LEU y 71 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU y 70 " --> pdb=" O GLN y 95 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N VAL y 97 " --> pdb=" O LEU y 70 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N VAL y 72 " --> pdb=" O VAL y 97 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'y' and resid 109 through 110 Processing sheet with id=AK8, first strand: chain 'y' and resid 153 through 154 3314 hydrogen bonds defined for protein. 9468 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1839 hydrogen bonds 2986 hydrogen bond angles 0 basepair planarities 757 basepair parallelities 1357 stacking parallelities Total time for adding SS restraints: 110.90 Time building geometry restraints manager: 45.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 30209 1.34 - 1.46: 41652 1.46 - 1.59: 46891 1.59 - 1.71: 4694 1.71 - 1.83: 255 Bond restraints: 123701 Sorted by residual: bond pdb=" CB GLU r 8 " pdb=" CG GLU r 8 " ideal model delta sigma weight residual 1.520 1.576 -0.056 3.00e-02 1.11e+03 3.49e+00 bond pdb=" CA CYS u 9 " pdb=" CB CYS u 9 " ideal model delta sigma weight residual 1.530 1.501 0.029 1.68e-02 3.54e+03 2.97e+00 bond pdb=" CA ASN u 45 " pdb=" C ASN u 45 " ideal model delta sigma weight residual 1.524 1.507 0.017 1.08e-02 8.57e+03 2.44e+00 bond pdb=" CA GLU m 367 " pdb=" C GLU m 367 " ideal model delta sigma weight residual 1.527 1.509 0.018 1.21e-02 6.83e+03 2.27e+00 bond pdb=" CG1 ILE r 11 " pdb=" CD1 ILE r 11 " ideal model delta sigma weight residual 1.513 1.457 0.056 3.90e-02 6.57e+02 2.03e+00 ... (remaining 123696 not shown) Histogram of bond angle deviations from ideal: 97.39 - 104.73: 11289 104.73 - 112.07: 67675 112.07 - 119.41: 39362 119.41 - 126.74: 53387 126.74 - 134.08: 7210 Bond angle restraints: 178923 Sorted by residual: angle pdb=" N PRO a 67 " pdb=" CA PRO a 67 " pdb=" CB PRO a 67 " ideal model delta sigma weight residual 103.00 110.36 -7.36 1.10e+00 8.26e-01 4.47e+01 angle pdb=" N PRO m 372 " pdb=" CA PRO m 372 " pdb=" C PRO m 372 " ideal model delta sigma weight residual 112.47 101.22 11.25 2.06e+00 2.36e-01 2.98e+01 angle pdb=" N PRO m 370 " pdb=" CA PRO m 370 " pdb=" C PRO m 370 " ideal model delta sigma weight residual 112.47 103.02 9.45 2.06e+00 2.36e-01 2.10e+01 angle pdb=" N PHE m 371 " pdb=" CA PHE m 371 " pdb=" C PHE m 371 " ideal model delta sigma weight residual 109.81 119.12 -9.31 2.21e+00 2.05e-01 1.77e+01 angle pdb=" N VAL b 411 " pdb=" CA VAL b 411 " pdb=" C VAL b 411 " ideal model delta sigma weight residual 113.71 110.03 3.68 9.50e-01 1.11e+00 1.50e+01 ... (remaining 178918 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.97: 70620 35.97 - 71.94: 6185 71.94 - 107.90: 641 107.90 - 143.87: 20 143.87 - 179.84: 28 Dihedral angle restraints: 77494 sinusoidal: 50548 harmonic: 26946 Sorted by residual: dihedral pdb=" C4' A 1 644 " pdb=" C3' A 1 644 " pdb=" C2' A 1 644 " pdb=" C1' A 1 644 " ideal model delta sinusoidal sigma weight residual -35.00 34.01 -69.01 1 8.00e+00 1.56e-02 9.63e+01 dihedral pdb=" O4' U 13119 " pdb=" C1' U 13119 " pdb=" N1 U 13119 " pdb=" C2 U 13119 " ideal model delta sinusoidal sigma weight residual -160.00 19.84 -179.84 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 11300 " pdb=" C1' U 11300 " pdb=" N1 U 11300 " pdb=" C2 U 11300 " ideal model delta sinusoidal sigma weight residual 200.00 29.75 170.25 1 1.50e+01 4.44e-03 8.47e+01 ... (remaining 77491 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 19846 0.049 - 0.098: 1955 0.098 - 0.146: 537 0.146 - 0.195: 28 0.195 - 0.244: 7 Chirality restraints: 22373 Sorted by residual: chirality pdb=" C3' A 1 359 " pdb=" C4' A 1 359 " pdb=" O3' A 1 359 " pdb=" C2' A 1 359 " both_signs ideal model delta sigma weight residual False -2.74 -2.50 -0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" C3' U 11159 " pdb=" C4' U 11159 " pdb=" O3' U 11159 " pdb=" C2' U 11159 " both_signs ideal model delta sigma weight residual False -2.74 -2.50 -0.24 2.00e-01 2.50e+01 1.45e+00 chirality pdb=" CA PRO a 67 " pdb=" N PRO a 67 " pdb=" C PRO a 67 " pdb=" CB PRO a 67 " both_signs ideal model delta sigma weight residual False 2.72 2.49 0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 22370 not shown) Planarity restraints: 14201 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR K 23 " -0.031 2.00e-02 2.50e+03 2.11e-02 8.92e+00 pdb=" CG TYR K 23 " 0.048 2.00e-02 2.50e+03 pdb=" CD1 TYR K 23 " -0.007 2.00e-02 2.50e+03 pdb=" CD2 TYR K 23 " 0.001 2.00e-02 2.50e+03 pdb=" CE1 TYR K 23 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR K 23 " -0.009 2.00e-02 2.50e+03 pdb=" CZ TYR K 23 " 0.007 2.00e-02 2.50e+03 pdb=" OH TYR K 23 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 2 133 " 0.001 2.00e-02 2.50e+03 1.83e-02 7.53e+00 pdb=" N1 U 2 133 " -0.013 2.00e-02 2.50e+03 pdb=" C2 U 2 133 " -0.007 2.00e-02 2.50e+03 pdb=" O2 U 2 133 " 0.019 2.00e-02 2.50e+03 pdb=" N3 U 2 133 " -0.010 2.00e-02 2.50e+03 pdb=" C4 U 2 133 " 0.001 2.00e-02 2.50e+03 pdb=" O4 U 2 133 " -0.012 2.00e-02 2.50e+03 pdb=" C5 U 2 133 " 0.041 2.00e-02 2.50e+03 pdb=" C6 U 2 133 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA m 286 " 0.037 5.00e-02 4.00e+02 5.67e-02 5.14e+00 pdb=" N PRO m 287 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO m 287 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO m 287 " 0.031 5.00e-02 4.00e+02 ... (remaining 14198 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 4662 2.67 - 3.23: 104911 3.23 - 3.79: 216488 3.79 - 4.34: 285944 4.34 - 4.90: 403241 Nonbonded interactions: 1015246 Sorted by model distance: nonbonded pdb=" O2' A 13367 " pdb=" OP1 A 13368 " model vdw 2.118 2.440 nonbonded pdb=" O2' A 11012 " pdb=" O4' U 11013 " model vdw 2.171 2.440 nonbonded pdb=" O2' A 6 58 " pdb=" OE1 GLN K 56 " model vdw 2.195 2.440 nonbonded pdb=" OH TYR E 177 " pdb=" OD2 ASP M 107 " model vdw 2.196 2.440 nonbonded pdb=" O2' G 11481 " pdb=" O6 G 12443 " model vdw 2.197 2.440 ... (remaining 1015241 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.280 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 28.870 Check model and map are aligned: 1.260 Set scattering table: 0.830 Process input model: 334.050 Find NCS groups from input model: 3.040 Set up NCS constraints: 0.290 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 375.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7308 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 : 0.002 0.056 123701 Z= 0.134 Angle : 0.468 11.246 178923 Z= 0.251 Chirality : 0.033 0.244 22373 Planarity : 0.003 0.057 14201 Dihedral : 21.679 179.840 59939 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 7.71 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.98 % Favored : 96.95 % Rotamer: Outliers : 0.28 % Allowed : 12.75 % Favored : 86.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 0.71 (0.09), residues: 9072 helix: 1.39 (0.09), residues: 3669 sheet: 0.00 (0.14), residues: 1375 loop : -0.11 (0.10), residues: 4028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP C 108 HIS 0.009 0.001 HIS Q 146 PHE 0.015 0.001 PHE O 4 TYR 0.048 0.001 TYR K 23 ARG 0.008 0.000 ARG n 45 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 450 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 434 time to evaluate : 7.112 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: 8 21 ARG cc_start: 0.4301 (tmm160) cc_final: 0.3411 (tpt170) REVERT: A 227 MET cc_start: 0.5296 (tpt) cc_final: 0.4809 (tpp) REVERT: P 109 MET cc_start: 0.6903 (mmp) cc_final: 0.6687 (mmm) REVERT: X 103 SER cc_start: 0.8709 (m) cc_final: 0.8405 (t) REVERT: X 136 ASN cc_start: 0.7832 (t0) cc_final: 0.7443 (m-40) REVERT: d 106 MET cc_start: 0.8368 (pmm) cc_final: 0.7910 (pmm) outliers start: 16 outliers final: 3 residues processed: 445 average time/residue: 1.0020 time to fit residues: 785.0433 Evaluate side-chains 402 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 399 time to evaluate : 8.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain o residue 211 HIS Chi-restraints excluded: chain r residue 60 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 963 optimal weight: 20.0000 chunk 864 optimal weight: 20.0000 chunk 479 optimal weight: 40.0000 chunk 295 optimal weight: 7.9990 chunk 583 optimal weight: 9.9990 chunk 462 optimal weight: 10.0000 chunk 894 optimal weight: 8.9990 chunk 346 optimal weight: 10.0000 chunk 543 optimal weight: 8.9990 chunk 665 optimal weight: 9.9990 chunk 1036 optimal weight: 9.9990 overall best weight: 9.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 473 GLN D 531 ASN D 533 ASN ** K 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 222 GLN N 15 GLN O 43 ASN O 47 HIS P 25 HIS ** i 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 382 HIS m 600 ASN ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 227 GLN ** n 408 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 411 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 588 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 60 GLN r 68 HIS r 72 ASN z 92 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7440 moved from start: 0.1342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 0.145 123701 Z= 0.810 Angle : 0.887 13.752 178923 Z= 0.438 Chirality : 0.054 0.328 22373 Planarity : 0.007 0.091 14201 Dihedral : 22.447 179.736 46447 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 12.78 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.59 % Favored : 95.32 % Rotamer: Outliers : 2.87 % Allowed : 14.69 % Favored : 82.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 0.45 (0.09), residues: 9072 helix: 1.29 (0.09), residues: 3701 sheet: -0.28 (0.14), residues: 1355 loop : -0.35 (0.10), residues: 4016 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP N 120 HIS 0.012 0.002 HIS P 25 PHE 0.028 0.003 PHE C 221 TYR 0.040 0.003 TYR K 23 ARG 0.013 0.001 ARG a 12 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 552 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 390 time to evaluate : 7.175 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 8 21 ARG cc_start: 0.5512 (tmm160) cc_final: 0.5211 (ttp80) REVERT: B 67 MET cc_start: 0.7054 (mtp) cc_final: 0.6851 (mtt) REVERT: C 65 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7426 (pt0) REVERT: F 234 ASP cc_start: 0.8310 (OUTLIER) cc_final: 0.8106 (t0) REVERT: G 166 LEU cc_start: 0.9392 (OUTLIER) cc_final: 0.9098 (mt) REVERT: K 98 TYR cc_start: 0.8026 (m-80) cc_final: 0.7604 (m-80) REVERT: K 152 ARG cc_start: 0.7814 (OUTLIER) cc_final: 0.7445 (mtt180) REVERT: N 66 VAL cc_start: 0.9583 (OUTLIER) cc_final: 0.9254 (t) REVERT: R 27 ASN cc_start: 0.6521 (p0) cc_final: 0.6148 (p0) REVERT: X 136 ASN cc_start: 0.7992 (t0) cc_final: 0.7568 (m-40) REVERT: d 106 MET cc_start: 0.8325 (pmm) cc_final: 0.8092 (pmm) REVERT: o 151 ILE cc_start: 0.8683 (OUTLIER) cc_final: 0.8400 (mp) REVERT: s 16 ARG cc_start: 0.7012 (OUTLIER) cc_final: 0.5338 (mtp-110) REVERT: T 140 PHE cc_start: 0.7582 (OUTLIER) cc_final: 0.7154 (t80) outliers start: 162 outliers final: 96 residues processed: 520 average time/residue: 0.9631 time to fit residues: 890.3869 Evaluate side-chains 464 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 360 time to evaluate : 6.944 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 60 HIS Chi-restraints excluded: chain C residue 65 GLU Chi-restraints excluded: chain C residue 195 LYS Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 309 ARG Chi-restraints excluded: chain D residue 109 PHE Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 389 ILE Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain F residue 86 HIS Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 198 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 16 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 63 ILE Chi-restraints excluded: chain K residue 80 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 126 SER Chi-restraints excluded: chain K residue 152 ARG Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 234 LYS Chi-restraints excluded: chain L residue 49 ARG Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 63 MET Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 134 LEU Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain N residue 174 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 80 THR Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 96 VAL Chi-restraints excluded: chain a residue 9 ARG Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 68 LEU Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain f residue 65 ILE Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 89 ASN Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 32 SER Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain k residue 67 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain n residue 4 VAL Chi-restraints excluded: chain n residue 29 THR Chi-restraints excluded: chain n residue 38 ILE Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 100 LEU Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 233 VAL Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 142 THR Chi-restraints excluded: chain o residue 151 ILE Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain s residue 16 ARG Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 98 VAL Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 206 LYS Chi-restraints excluded: chain z residue 104 ARG Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 575 optimal weight: 0.9980 chunk 321 optimal weight: 2.9990 chunk 862 optimal weight: 0.0980 chunk 705 optimal weight: 0.0270 chunk 285 optimal weight: 2.9990 chunk 1038 optimal weight: 50.0000 chunk 1121 optimal weight: 40.0000 chunk 924 optimal weight: 0.9980 chunk 1029 optimal weight: 10.0000 chunk 353 optimal weight: 10.0000 chunk 832 optimal weight: 0.9990 overall best weight: 0.6240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 97 ASN B 277 GLN B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 ASN F 100 ASN ** K 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 47 HIS P 116 HIS ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 227 GLN n 411 GLN n 580 ASN r 72 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.1298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 123701 Z= 0.141 Angle : 0.538 13.404 178923 Z= 0.274 Chirality : 0.036 0.288 22373 Planarity : 0.004 0.058 14201 Dihedral : 22.298 179.956 46442 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.34 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.00 % Favored : 96.91 % Rotamer: Outliers : 1.63 % Allowed : 16.07 % Favored : 82.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 0.93 (0.09), residues: 9072 helix: 1.80 (0.09), residues: 3709 sheet: -0.13 (0.14), residues: 1374 loop : -0.16 (0.10), residues: 3989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 108 HIS 0.007 0.001 HIS Q 146 PHE 0.027 0.001 PHE D 143 TYR 0.017 0.001 TYR k 42 ARG 0.012 0.000 ARG D 118 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 513 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 421 time to evaluate : 7.032 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: 8 21 ARG cc_start: 0.5212 (tmm160) cc_final: 0.4945 (ttp80) REVERT: D 343 MET cc_start: 0.7850 (mtp) cc_final: 0.7453 (mtt) REVERT: E 174 MET cc_start: 0.7038 (tpp) cc_final: 0.6824 (tpp) REVERT: F 247 GLN cc_start: 0.8628 (OUTLIER) cc_final: 0.7442 (mp10) REVERT: F 249 MET cc_start: 0.8274 (mtt) cc_final: 0.7858 (mtt) REVERT: K 98 TYR cc_start: 0.7791 (m-80) cc_final: 0.7482 (m-80) REVERT: j 57 ARG cc_start: 0.8088 (OUTLIER) cc_final: 0.7486 (ppt170) REVERT: m 182 LEU cc_start: 0.7700 (OUTLIER) cc_final: 0.7185 (tp) REVERT: o 176 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8425 (mp) REVERT: T 140 PHE cc_start: 0.7148 (OUTLIER) cc_final: 0.6827 (t80) outliers start: 92 outliers final: 41 residues processed: 491 average time/residue: 0.9765 time to fit residues: 847.4852 Evaluate side-chains 437 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 391 time to evaluate : 6.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 234 LYS Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 133 ASP Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 87 THR Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain z residue 84 SER Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 1025 optimal weight: 50.0000 chunk 780 optimal weight: 20.0000 chunk 538 optimal weight: 2.9990 chunk 114 optimal weight: 10.0000 chunk 495 optimal weight: 2.9990 chunk 697 optimal weight: 2.9990 chunk 1041 optimal weight: 50.0000 chunk 1102 optimal weight: 10.0000 chunk 544 optimal weight: 0.9990 chunk 987 optimal weight: 50.0000 chunk 297 optimal weight: 9.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 ASN ** K 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 47 HIS ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 408 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 187 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7367 moved from start: 0.1474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.088 123701 Z= 0.380 Angle : 0.611 12.918 178923 Z= 0.309 Chirality : 0.041 0.289 22373 Planarity : 0.005 0.067 14201 Dihedral : 22.144 179.557 46442 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 10.42 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.12 % Favored : 95.80 % Rotamer: Outliers : 2.78 % Allowed : 16.16 % Favored : 81.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.09), residues: 9072 helix: 1.78 (0.09), residues: 3701 sheet: -0.19 (0.14), residues: 1382 loop : -0.20 (0.10), residues: 3989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 120 HIS 0.010 0.001 HIS Q 146 PHE 0.021 0.002 PHE D 143 TYR 0.022 0.002 TYR j 66 ARG 0.007 0.001 ARG L 35 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 562 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 405 time to evaluate : 7.227 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: 8 21 ARG cc_start: 0.5559 (tmm160) cc_final: 0.5259 (ttp80) REVERT: D 343 MET cc_start: 0.7909 (mtp) cc_final: 0.7703 (mtt) REVERT: F 247 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.7385 (mp10) REVERT: K 98 TYR cc_start: 0.7850 (m-80) cc_final: 0.7451 (m-80) REVERT: i 73 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8059 (tttp) REVERT: m 182 LEU cc_start: 0.7748 (OUTLIER) cc_final: 0.7194 (tp) REVERT: o 176 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8386 (mp) REVERT: v 148 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.8004 (ttpp) REVERT: T 140 PHE cc_start: 0.7364 (OUTLIER) cc_final: 0.7039 (t80) outliers start: 157 outliers final: 97 residues processed: 529 average time/residue: 0.9558 time to fit residues: 900.2390 Evaluate side-chains 483 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 380 time to evaluate : 6.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 MET Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 389 ILE Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain M residue 63 MET Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain R residue 58 HIS Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 75 ILE Chi-restraints excluded: chain X residue 80 THR Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain X residue 128 ASP Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain a residue 9 ARG Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain e residue 97 VAL Chi-restraints excluded: chain f residue 89 ASN Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 73 LYS Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 148 LYS Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 918 optimal weight: 40.0000 chunk 626 optimal weight: 7.9990 chunk 16 optimal weight: 7.9990 chunk 821 optimal weight: 0.6980 chunk 455 optimal weight: 10.0000 chunk 941 optimal weight: 5.9990 chunk 762 optimal weight: 30.0000 chunk 1 optimal weight: 0.9990 chunk 563 optimal weight: 0.5980 chunk 989 optimal weight: 9.9990 chunk 278 optimal weight: 4.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 GLN O 47 HIS Q 78 GLN ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 19 GLN ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 227 GLN o 187 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7334 moved from start: 0.1641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 123701 Z= 0.261 Angle : 0.546 13.103 178923 Z= 0.278 Chirality : 0.037 0.295 22373 Planarity : 0.004 0.065 14201 Dihedral : 22.071 179.528 46442 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 10.11 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.59 % Favored : 96.33 % Rotamer: Outliers : 2.66 % Allowed : 16.74 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 0.97 (0.09), residues: 9072 helix: 1.89 (0.09), residues: 3706 sheet: -0.14 (0.14), residues: 1362 loop : -0.18 (0.10), residues: 4004 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 108 HIS 0.010 0.001 HIS Q 146 PHE 0.023 0.001 PHE D 143 TYR 0.019 0.001 TYR V 37 ARG 0.008 0.000 ARG o 229 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 564 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 414 time to evaluate : 7.434 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: 8 21 ARG cc_start: 0.5526 (tmm160) cc_final: 0.5225 (ttp80) REVERT: B 214 MET cc_start: 0.8206 (OUTLIER) cc_final: 0.7973 (mmm) REVERT: D 343 MET cc_start: 0.7914 (mtp) cc_final: 0.7582 (mtt) REVERT: E 33 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7092 (pt0) REVERT: F 243 ASN cc_start: 0.8545 (OUTLIER) cc_final: 0.7680 (m-40) REVERT: F 247 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.7361 (mp10) REVERT: F 249 MET cc_start: 0.8429 (mtt) cc_final: 0.8083 (mtt) REVERT: K 63 ILE cc_start: 0.7452 (OUTLIER) cc_final: 0.7207 (tp) REVERT: K 98 TYR cc_start: 0.7828 (m-80) cc_final: 0.7431 (m-80) REVERT: K 107 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8157 (mt) REVERT: Y 2 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8112 (tttp) REVERT: d 106 MET cc_start: 0.8267 (pmm) cc_final: 0.8046 (pmm) REVERT: j 57 ARG cc_start: 0.8126 (OUTLIER) cc_final: 0.7727 (ppt90) REVERT: m 182 LEU cc_start: 0.7700 (OUTLIER) cc_final: 0.7166 (tp) REVERT: o 176 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8476 (mp) REVERT: v 148 LYS cc_start: 0.8239 (OUTLIER) cc_final: 0.7989 (ttpp) REVERT: T 140 PHE cc_start: 0.7334 (OUTLIER) cc_final: 0.7034 (t80) outliers start: 150 outliers final: 99 residues processed: 534 average time/residue: 0.9825 time to fit residues: 933.1323 Evaluate side-chains 504 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 393 time to evaluate : 7.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 361 LEU Chi-restraints excluded: chain D residue 406 ASP Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain E residue 33 GLU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 63 ILE Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 58 HIS Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 75 ILE Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain X residue 128 ASP Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain f residue 65 ILE Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain i residue 19 GLN Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 340 LEU Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 106 VAL Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain o residue 228 ASN Chi-restraints excluded: chain o residue 232 LYS Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 148 LYS Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 371 optimal weight: 7.9990 chunk 993 optimal weight: 50.0000 chunk 218 optimal weight: 4.9990 chunk 647 optimal weight: 40.0000 chunk 272 optimal weight: 10.0000 chunk 1103 optimal weight: 4.9990 chunk 916 optimal weight: 10.0000 chunk 511 optimal weight: 2.9990 chunk 91 optimal weight: 40.0000 chunk 365 optimal weight: 9.9990 chunk 579 optimal weight: 2.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 47 HIS ** O 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 46 GLN ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 580 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7387 moved from start: 0.1854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.095 123701 Z= 0.442 Angle : 0.645 13.674 178923 Z= 0.326 Chirality : 0.042 0.292 22373 Planarity : 0.005 0.069 14201 Dihedral : 22.066 179.933 46442 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 10.95 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.52 % Favored : 95.40 % Rotamer: Outliers : 3.26 % Allowed : 16.81 % Favored : 79.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.09), residues: 9072 helix: 1.73 (0.09), residues: 3717 sheet: -0.23 (0.14), residues: 1347 loop : -0.27 (0.10), residues: 4008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP N 120 HIS 0.008 0.001 HIS Q 146 PHE 0.020 0.002 PHE t 51 TYR 0.025 0.002 TYR N 109 ARG 0.008 0.001 ARG L 35 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 584 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 400 time to evaluate : 6.991 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: B 214 MET cc_start: 0.8166 (OUTLIER) cc_final: 0.6849 (tmm) REVERT: E 33 GLU cc_start: 0.7685 (OUTLIER) cc_final: 0.6944 (pt0) REVERT: F 243 ASN cc_start: 0.8563 (OUTLIER) cc_final: 0.7694 (m-40) REVERT: F 247 GLN cc_start: 0.8625 (OUTLIER) cc_final: 0.7393 (mp10) REVERT: G 166 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9074 (mt) REVERT: K 98 TYR cc_start: 0.7905 (m-80) cc_final: 0.7378 (m-80) REVERT: K 107 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8333 (mt) REVERT: K 160 GLN cc_start: 0.8166 (OUTLIER) cc_final: 0.7807 (tt0) REVERT: Q 121 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7468 (pm20) REVERT: V 59 MET cc_start: 0.6486 (tmm) cc_final: 0.6265 (ttp) REVERT: Y 2 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8040 (tttp) REVERT: Y 36 LYS cc_start: 0.8626 (tppt) cc_final: 0.8367 (mptt) REVERT: d 106 MET cc_start: 0.8257 (pmm) cc_final: 0.8029 (pmm) REVERT: i 32 SER cc_start: 0.8900 (OUTLIER) cc_final: 0.8601 (t) REVERT: i 73 LYS cc_start: 0.8717 (OUTLIER) cc_final: 0.8043 (tttp) REVERT: m 182 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7149 (tp) REVERT: n 169 HIS cc_start: 0.7393 (OUTLIER) cc_final: 0.7134 (t-90) REVERT: o 176 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8402 (mp) REVERT: v 148 LYS cc_start: 0.8253 (OUTLIER) cc_final: 0.7960 (mtpp) REVERT: w 650 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7426 (ptp-110) REVERT: T 140 PHE cc_start: 0.7593 (OUTLIER) cc_final: 0.7271 (t80) outliers start: 184 outliers final: 127 residues processed: 549 average time/residue: 0.9603 time to fit residues: 935.7668 Evaluate side-chains 524 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 380 time to evaluate : 6.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 MET Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 109 PHE Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 318 VAL Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 361 LEU Chi-restraints excluded: chain D residue 406 ASP Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain E residue 33 GLU Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 198 VAL Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 63 ILE Chi-restraints excluded: chain K residue 80 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 160 GLN Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 234 LYS Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 134 LEU Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 121 GLU Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain R residue 58 HIS Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 75 ILE Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 37 GLU Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain a residue 134 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain e residue 97 VAL Chi-restraints excluded: chain f residue 65 ILE Chi-restraints excluded: chain f residue 89 ASN Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 32 SER Chi-restraints excluded: chain i residue 73 LYS Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 340 LEU Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 100 LEU Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 148 VAL Chi-restraints excluded: chain n residue 169 HIS Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain o residue 228 ASN Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 67 GLU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 148 LYS Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 650 ARG Chi-restraints excluded: chain w residue 757 THR Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 1064 optimal weight: 5.9990 chunk 124 optimal weight: 5.9990 chunk 628 optimal weight: 0.8980 chunk 806 optimal weight: 10.0000 chunk 624 optimal weight: 5.9990 chunk 929 optimal weight: 0.5980 chunk 616 optimal weight: 10.0000 chunk 1099 optimal weight: 6.9990 chunk 688 optimal weight: 2.9990 chunk 670 optimal weight: 50.0000 chunk 507 optimal weight: 8.9990 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 171 GLN ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 352 ASN ** n 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 227 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7356 moved from start: 0.1956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 123701 Z= 0.312 Angle : 0.570 13.972 178923 Z= 0.290 Chirality : 0.038 0.298 22373 Planarity : 0.004 0.065 14201 Dihedral : 22.028 179.433 46442 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.90 % Favored : 96.03 % Rotamer: Outliers : 2.80 % Allowed : 17.47 % Favored : 79.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 0.90 (0.09), residues: 9072 helix: 1.83 (0.09), residues: 3712 sheet: -0.19 (0.14), residues: 1349 loop : -0.23 (0.10), residues: 4011 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 108 HIS 0.007 0.001 HIS Q 146 PHE 0.022 0.001 PHE D 143 TYR 0.020 0.002 TYR n 573 ARG 0.008 0.000 ARG k 16 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 557 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 399 time to evaluate : 6.517 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 214 MET cc_start: 0.8171 (OUTLIER) cc_final: 0.6866 (tmm) REVERT: E 33 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7118 (pt0) REVERT: F 243 ASN cc_start: 0.8578 (OUTLIER) cc_final: 0.7730 (m-40) REVERT: F 247 GLN cc_start: 0.8633 (OUTLIER) cc_final: 0.7406 (mp10) REVERT: F 249 MET cc_start: 0.8508 (mtt) cc_final: 0.8172 (mtt) REVERT: K 98 TYR cc_start: 0.7848 (m-80) cc_final: 0.7351 (m-80) REVERT: K 107 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8281 (mt) REVERT: Q 121 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: R 27 ASN cc_start: 0.6209 (p0) cc_final: 0.5995 (p0) REVERT: V 59 MET cc_start: 0.6536 (tmm) cc_final: 0.6233 (ttp) REVERT: Y 2 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8077 (tttp) REVERT: Y 36 LYS cc_start: 0.8608 (tppt) cc_final: 0.8374 (mptt) REVERT: i 32 SER cc_start: 0.8848 (OUTLIER) cc_final: 0.8573 (t) REVERT: k 6 SER cc_start: 0.8118 (p) cc_final: 0.7891 (p) REVERT: m 182 LEU cc_start: 0.7660 (OUTLIER) cc_final: 0.7436 (tp) REVERT: n 169 HIS cc_start: 0.7357 (OUTLIER) cc_final: 0.7117 (t-90) REVERT: o 176 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8462 (mp) REVERT: v 55 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8629 (mt) REVERT: v 148 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.8090 (ttpp) REVERT: T 140 PHE cc_start: 0.7599 (OUTLIER) cc_final: 0.7314 (t80) outliers start: 158 outliers final: 121 residues processed: 527 average time/residue: 0.9397 time to fit residues: 880.7557 Evaluate side-chains 517 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 382 time to evaluate : 7.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 217 VAL Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 389 ILE Chi-restraints excluded: chain D residue 406 ASP Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain E residue 33 GLU Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain G residue 257 VAL Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 63 ILE Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 147 ILE Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 43 SER Chi-restraints excluded: chain N residue 134 LEU Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 121 GLU Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 75 ILE Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain a residue 134 GLU Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain e residue 97 VAL Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 65 ILE Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 32 SER Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 340 LEU Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 100 LEU Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 169 HIS Chi-restraints excluded: chain n residue 199 THR Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain o residue 228 ASN Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 55 LEU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 148 LYS Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 757 THR Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Chi-restraints excluded: chain T residue 140 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 680 optimal weight: 0.0970 chunk 439 optimal weight: 9.9990 chunk 656 optimal weight: 30.0000 chunk 331 optimal weight: 9.9990 chunk 216 optimal weight: 1.9990 chunk 213 optimal weight: 20.0000 chunk 699 optimal weight: 1.9990 chunk 749 optimal weight: 7.9990 chunk 543 optimal weight: 5.9990 chunk 102 optimal weight: 4.9990 chunk 864 optimal weight: 0.0370 overall best weight: 1.8262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN B 371 GLN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 4 GLN k 28 ASN n 190 GLN n 227 GLN n 580 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7314 moved from start: 0.2086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 123701 Z= 0.194 Angle : 0.519 14.437 178923 Z= 0.265 Chirality : 0.036 0.305 22373 Planarity : 0.004 0.063 14201 Dihedral : 21.936 179.916 46442 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.79 % Favored : 96.14 % Rotamer: Outliers : 2.41 % Allowed : 17.99 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 1.09 (0.09), residues: 9072 helix: 2.00 (0.09), residues: 3718 sheet: -0.06 (0.14), residues: 1342 loop : -0.15 (0.10), residues: 4012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 108 HIS 0.006 0.001 HIS Q 146 PHE 0.023 0.001 PHE D 143 TYR 0.019 0.001 TYR n 573 ARG 0.006 0.000 ARG Y 83 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 549 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 413 time to evaluate : 7.133 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: A 227 MET cc_start: 0.5997 (mmp) cc_final: 0.5526 (tpp) REVERT: B 84 MET cc_start: 0.8484 (mtp) cc_final: 0.8274 (mtp) REVERT: B 214 MET cc_start: 0.8087 (OUTLIER) cc_final: 0.6984 (tmm) REVERT: F 243 ASN cc_start: 0.8522 (OUTLIER) cc_final: 0.7447 (m-40) REVERT: F 247 GLN cc_start: 0.8600 (OUTLIER) cc_final: 0.7429 (mp10) REVERT: G 166 LEU cc_start: 0.9298 (OUTLIER) cc_final: 0.9026 (mt) REVERT: K 98 TYR cc_start: 0.7723 (m-80) cc_final: 0.7313 (m-80) REVERT: K 107 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.8136 (mt) REVERT: K 160 GLN cc_start: 0.8027 (OUTLIER) cc_final: 0.7777 (tt0) REVERT: Q 121 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7238 (pm20) REVERT: R 27 ASN cc_start: 0.6161 (p0) cc_final: 0.5942 (p0) REVERT: V 59 MET cc_start: 0.6546 (tmm) cc_final: 0.6270 (ttp) REVERT: Y 2 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8058 (tttp) REVERT: Y 36 LYS cc_start: 0.8579 (tppt) cc_final: 0.8362 (mptt) REVERT: a 87 ARG cc_start: 0.7790 (ttp-110) cc_final: 0.7539 (ttm110) REVERT: d 106 MET cc_start: 0.8267 (pmm) cc_final: 0.7877 (pmm) REVERT: i 73 LYS cc_start: 0.8635 (OUTLIER) cc_final: 0.8015 (tttp) REVERT: j 57 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7508 (ppt170) REVERT: k 6 SER cc_start: 0.7908 (p) cc_final: 0.7662 (p) REVERT: m 182 LEU cc_start: 0.7585 (OUTLIER) cc_final: 0.7088 (tp) REVERT: o 176 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8461 (mp) REVERT: v 55 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8606 (mt) outliers start: 136 outliers final: 94 residues processed: 520 average time/residue: 0.9586 time to fit residues: 877.3703 Evaluate side-chains 504 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 397 time to evaluate : 6.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 361 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 130 ILE Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain G residue 257 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 80 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 160 GLN Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 121 GLU Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 112 LEU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain a residue 134 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 73 LYS Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain o residue 228 ASN Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 55 LEU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 1000 optimal weight: 30.0000 chunk 1053 optimal weight: 1.9990 chunk 961 optimal weight: 5.9990 chunk 1024 optimal weight: 50.0000 chunk 616 optimal weight: 7.9990 chunk 446 optimal weight: 9.9990 chunk 804 optimal weight: 50.0000 chunk 314 optimal weight: 0.9990 chunk 926 optimal weight: 2.9990 chunk 969 optimal weight: 1.9990 chunk 1021 optimal weight: 50.0000 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 4 GLN n 227 GLN r 60 GLN w 765 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7342 moved from start: 0.2169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 123701 Z= 0.275 Angle : 0.550 14.192 178923 Z= 0.281 Chirality : 0.037 0.306 22373 Planarity : 0.004 0.066 14201 Dihedral : 21.892 179.554 46442 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.92 % Favored : 96.01 % Rotamer: Outliers : 2.41 % Allowed : 18.29 % Favored : 79.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % 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: 1.05 (0.09), residues: 9072 helix: 1.96 (0.09), residues: 3717 sheet: -0.07 (0.14), residues: 1336 loop : -0.17 (0.10), residues: 4019 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 108 HIS 0.006 0.001 HIS Q 146 PHE 0.022 0.001 PHE D 143 TYR 0.024 0.002 TYR t 236 ARG 0.011 0.000 ARG k 16 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 535 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 399 time to evaluate : 7.332 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: B 84 MET cc_start: 0.8445 (mtp) cc_final: 0.8058 (mtp) REVERT: B 214 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.6874 (tmm) REVERT: F 243 ASN cc_start: 0.8542 (OUTLIER) cc_final: 0.7696 (m-40) REVERT: F 247 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.7370 (mp10) REVERT: F 249 MET cc_start: 0.8510 (mtt) cc_final: 0.8193 (mtt) REVERT: G 166 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9041 (mt) REVERT: K 98 TYR cc_start: 0.7756 (m-80) cc_final: 0.7345 (m-80) REVERT: K 107 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8221 (mt) REVERT: K 160 GLN cc_start: 0.8041 (OUTLIER) cc_final: 0.7742 (tt0) REVERT: Q 121 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7403 (pm20) REVERT: R 27 ASN cc_start: 0.6334 (p0) cc_final: 0.6100 (p0) REVERT: V 59 MET cc_start: 0.6570 (tmm) cc_final: 0.6288 (ttp) REVERT: Y 2 LYS cc_start: 0.8784 (OUTLIER) cc_final: 0.8024 (tttp) REVERT: Y 36 LYS cc_start: 0.8616 (tppt) cc_final: 0.8333 (mptt) REVERT: d 106 MET cc_start: 0.8282 (pmm) cc_final: 0.7943 (pmm) REVERT: i 73 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.7977 (tttp) REVERT: k 6 SER cc_start: 0.7850 (p) cc_final: 0.7618 (p) REVERT: m 182 LEU cc_start: 0.7636 (OUTLIER) cc_final: 0.7114 (tp) REVERT: n 169 HIS cc_start: 0.7324 (OUTLIER) cc_final: 0.7098 (t-90) REVERT: o 176 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8456 (mp) REVERT: t 236 TYR cc_start: 0.8662 (t80) cc_final: 0.8454 (t80) REVERT: v 55 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8624 (mt) outliers start: 136 outliers final: 112 residues processed: 505 average time/residue: 0.9696 time to fit residues: 868.5436 Evaluate side-chains 516 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 391 time to evaluate : 7.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain D residue 109 PHE Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 361 LEU Chi-restraints excluded: chain D residue 389 ILE Chi-restraints excluded: chain D residue 406 ASP Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 130 ILE Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain G residue 257 VAL Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 80 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 160 GLN Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 134 LEU Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 121 GLU Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain a residue 134 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain e residue 97 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain i residue 73 LYS Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 30 ASN Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 340 LEU Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 4 VAL Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 169 HIS Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 55 LEU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 629 LEU Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 672 optimal weight: 10.0000 chunk 1083 optimal weight: 5.9990 chunk 661 optimal weight: 9.9990 chunk 514 optimal weight: 0.7980 chunk 753 optimal weight: 9.9990 chunk 1136 optimal weight: 10.0000 chunk 1046 optimal weight: 4.9990 chunk 905 optimal weight: 0.8980 chunk 93 optimal weight: 50.0000 chunk 699 optimal weight: 2.9990 chunk 555 optimal weight: 2.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 4 GLN n 227 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7335 moved from start: 0.2216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 123701 Z= 0.255 Angle : 0.544 14.642 178923 Z= 0.277 Chirality : 0.037 0.308 22373 Planarity : 0.004 0.065 14201 Dihedral : 21.880 179.606 46440 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.85 % Favored : 96.09 % Rotamer: Outliers : 2.41 % Allowed : 18.41 % Favored : 79.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.09), residues: 9072 helix: 1.99 (0.09), residues: 3709 sheet: -0.04 (0.14), residues: 1326 loop : -0.16 (0.10), residues: 4037 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 108 HIS 0.006 0.001 HIS Q 146 PHE 0.022 0.001 PHE D 143 TYR 0.033 0.002 TYR o 148 ARG 0.015 0.000 ARG a 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18144 Ramachandran restraints generated. 9072 Oldfield, 0 Emsley, 9072 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 531 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 395 time to evaluate : 7.331 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: B 84 MET cc_start: 0.8400 (mtp) cc_final: 0.8133 (mtp) REVERT: B 214 MET cc_start: 0.8088 (OUTLIER) cc_final: 0.6903 (tmm) REVERT: F 243 ASN cc_start: 0.8539 (OUTLIER) cc_final: 0.7673 (m-40) REVERT: F 247 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.7360 (mp10) REVERT: F 249 MET cc_start: 0.8478 (mtt) cc_final: 0.8162 (mtt) REVERT: G 166 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.9037 (mt) REVERT: K 98 TYR cc_start: 0.7750 (m-80) cc_final: 0.7343 (m-80) REVERT: K 107 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8144 (mt) REVERT: K 160 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7804 (tt0) REVERT: Q 121 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7270 (pm20) REVERT: R 27 ASN cc_start: 0.6138 (p0) cc_final: 0.5923 (p0) REVERT: V 59 MET cc_start: 0.6612 (tmm) cc_final: 0.6343 (ttp) REVERT: Y 2 LYS cc_start: 0.8799 (OUTLIER) cc_final: 0.8054 (tttp) REVERT: Y 36 LYS cc_start: 0.8612 (tppt) cc_final: 0.8329 (mptt) REVERT: d 106 MET cc_start: 0.8247 (pmm) cc_final: 0.7905 (pmm) REVERT: i 73 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8042 (tttp) REVERT: j 57 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7643 (ppt90) REVERT: k 6 SER cc_start: 0.7837 (p) cc_final: 0.7615 (p) REVERT: m 182 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7128 (tp) REVERT: o 176 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8448 (mp) REVERT: t 236 TYR cc_start: 0.8658 (t80) cc_final: 0.8453 (t80) REVERT: v 55 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8618 (mt) outliers start: 136 outliers final: 117 residues processed: 503 average time/residue: 0.9597 time to fit residues: 859.9776 Evaluate side-chains 520 residues out of total 8041 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 390 time to evaluate : 6.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 156 ASP Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 41 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 346 THR Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 85 HIS Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain D residue 109 PHE Chi-restraints excluded: chain D residue 208 LEU Chi-restraints excluded: chain D residue 287 ARG Chi-restraints excluded: chain D residue 319 ASP Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 361 LEU Chi-restraints excluded: chain D residue 389 ILE Chi-restraints excluded: chain D residue 406 ASP Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain F residue 84 VAL Chi-restraints excluded: chain F residue 130 ILE Chi-restraints excluded: chain F residue 243 ASN Chi-restraints excluded: chain F residue 247 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 90 VAL Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 218 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 256 THR Chi-restraints excluded: chain G residue 257 VAL Chi-restraints excluded: chain H residue 42 VAL Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain K residue 59 THR Chi-restraints excluded: chain K residue 80 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 147 ILE Chi-restraints excluded: chain K residue 160 GLN Chi-restraints excluded: chain K residue 170 ILE Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain M residue 60 HIS Chi-restraints excluded: chain N residue 134 LEU Chi-restraints excluded: chain N residue 149 ASN Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 153 ILE Chi-restraints excluded: chain O residue 192 LEU Chi-restraints excluded: chain P residue 14 CYS Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 121 GLU Chi-restraints excluded: chain Q residue 145 LYS Chi-restraints excluded: chain R residue 50 VAL Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 63 THR Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 17 ILE Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Y residue 40 GLU Chi-restraints excluded: chain Y residue 112 LYS Chi-restraints excluded: chain a residue 103 VAL Chi-restraints excluded: chain a residue 134 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 86 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 75 ASN Chi-restraints excluded: chain e residue 97 VAL Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 89 ASN Chi-restraints excluded: chain h residue 22 GLU Chi-restraints excluded: chain h residue 44 SER Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 103 THR Chi-restraints excluded: chain i residue 73 LYS Chi-restraints excluded: chain j residue 36 CYS Chi-restraints excluded: chain j residue 57 ARG Chi-restraints excluded: chain k residue 61 LEU Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 182 LEU Chi-restraints excluded: chain m residue 209 THR Chi-restraints excluded: chain m residue 228 SER Chi-restraints excluded: chain m residue 247 ILE Chi-restraints excluded: chain m residue 306 TYR Chi-restraints excluded: chain m residue 340 LEU Chi-restraints excluded: chain m residue 404 ASP Chi-restraints excluded: chain m residue 465 VAL Chi-restraints excluded: chain m residue 521 VAL Chi-restraints excluded: chain n residue 4 VAL Chi-restraints excluded: chain n residue 139 MET Chi-restraints excluded: chain n residue 145 THR Chi-restraints excluded: chain n residue 201 ILE Chi-restraints excluded: chain n residue 449 LEU Chi-restraints excluded: chain n residue 460 TYR Chi-restraints excluded: chain n residue 560 LEU Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 70 GLU Chi-restraints excluded: chain s residue 12 THR Chi-restraints excluded: chain t residue 17 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 50 THR Chi-restraints excluded: chain v residue 9 LYS Chi-restraints excluded: chain v residue 46 LEU Chi-restraints excluded: chain v residue 55 LEU Chi-restraints excluded: chain v residue 144 GLU Chi-restraints excluded: chain v residue 205 MET Chi-restraints excluded: chain w residue 629 LEU Chi-restraints excluded: chain w residue 786 MET Chi-restraints excluded: chain z residue 84 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1141 random chunks: chunk 718 optimal weight: 5.9990 chunk 964 optimal weight: 1.9990 chunk 277 optimal weight: 0.1980 chunk 834 optimal weight: 1.9990 chunk 133 optimal weight: 30.0000 chunk 251 optimal weight: 5.9990 chunk 906 optimal weight: 20.0000 chunk 379 optimal weight: 0.0770 chunk 930 optimal weight: 0.0770 chunk 114 optimal weight: 10.0000 chunk 166 optimal weight: 50.0000 overall best weight: 0.8700 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN ** C 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 593 GLN n 227 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4188 r_free = 0.4188 target = 0.113797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.4060 r_free = 0.4060 target = 0.106908 restraints weight = 329558.426| |-----------------------------------------------------------------------------| r_work (start): 0.4061 rms_B_bonded: 0.37 r_work: 0.3703 rms_B_bonded: 1.04 restraints_weight: 0.5000 r_work: 0.3639 rms_B_bonded: 2.04 restraints_weight: 0.2500 r_work: 0.3577 rms_B_bonded: 3.23 restraints_weight: 0.1250 r_work (final): 0.3577 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7575 moved from start: 0.2379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 123701 Z= 0.139 Angle : 0.499 14.630 178923 Z= 0.254 Chirality : 0.034 0.312 22373 Planarity : 0.003 0.072 14201 Dihedral : 21.810 179.380 46440 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.25 % Favored : 96.68 % Rotamer: Outliers : 1.99 % Allowed : 18.84 % Favored : 79.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.09), residues: 9072 helix: 2.10 (0.09), residues: 3740 sheet: 0.03 (0.14), residues: 1343 loop : -0.10 (0.10), residues: 3989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 108 HIS 0.008 0.001 HIS n 169 PHE 0.024 0.001 PHE D 143 TYR 0.033 0.001 TYR o 148 ARG 0.009 0.000 ARG a 87 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19399.13 seconds wall clock time: 345 minutes 20.71 seconds (20720.71 seconds total)