Starting phenix.real_space_refine on Sun Mar 17 10:11:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.05 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t65_25710/03_2024/7t65_25710_updated.pdb" } resolution = 4.05 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= 0.004 sd= 0.038 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: 7 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 P 12 5.49 5 S 852 5.16 5 C 86072 2.51 5 N 23260 2.21 5 O 25124 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 910": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 3057": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 4077": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 4655": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 910": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 3057": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 4077": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 4655": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 910": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 3057": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 4077": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 4655": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 910": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 3057": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 4077": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 4655": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.37s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 135328 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 32981 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4252, 32981 Classifications: {'peptide': 4252} Incomplete info: {'truncation_to_alanine': 226} Link IDs: {'PTRANS': 208, 'TRANS': 4043} Chain breaks: 31 Unresolved non-hydrogen bonds: 990 Unresolved non-hydrogen angles: 1214 Unresolved non-hydrogen dihedrals: 848 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 13, 'ASP:plan': 14, 'TYR:plan': 7, 'ASN:plan1': 5, 'TRP:plan': 3, 'HIS:plan': 10, 'PHE:plan': 10, 'GLU:plan': 53, 'ARG:plan': 33} Unresolved non-hydrogen planarities: 672 Chain: "B" Number of atoms: 32981 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4252, 32981 Classifications: {'peptide': 4252} Incomplete info: {'truncation_to_alanine': 226} Link IDs: {'PTRANS': 208, 'TRANS': 4043} Chain breaks: 31 Unresolved non-hydrogen bonds: 990 Unresolved non-hydrogen angles: 1214 Unresolved non-hydrogen dihedrals: 848 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 13, 'ASP:plan': 14, 'TYR:plan': 7, 'ASN:plan1': 5, 'TRP:plan': 3, 'HIS:plan': 10, 'PHE:plan': 10, 'GLU:plan': 53, 'ARG:plan': 33} Unresolved non-hydrogen planarities: 672 Chain: "C" Number of atoms: 32981 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4252, 32981 Classifications: {'peptide': 4252} Incomplete info: {'truncation_to_alanine': 226} Link IDs: {'PTRANS': 208, 'TRANS': 4043} Chain breaks: 31 Unresolved non-hydrogen bonds: 990 Unresolved non-hydrogen angles: 1214 Unresolved non-hydrogen dihedrals: 848 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 13, 'ASP:plan': 14, 'TYR:plan': 7, 'ASN:plan1': 5, 'TRP:plan': 3, 'HIS:plan': 10, 'PHE:plan': 10, 'GLU:plan': 53, 'ARG:plan': 33} Unresolved non-hydrogen planarities: 672 Chain: "D" Number of atoms: 32981 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4252, 32981 Classifications: {'peptide': 4252} Incomplete info: {'truncation_to_alanine': 226} Link IDs: {'PTRANS': 208, 'TRANS': 4043} Chain breaks: 31 Unresolved non-hydrogen bonds: 990 Unresolved non-hydrogen angles: 1214 Unresolved non-hydrogen dihedrals: 848 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 13, 'ASP:plan': 14, 'TYR:plan': 7, 'ASN:plan1': 5, 'TRP:plan': 3, 'HIS:plan': 10, 'PHE:plan': 10, 'GLU:plan': 53, 'ARG:plan': 33} Unresolved non-hydrogen planarities: 672 Chain: "E" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "G" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32310 SG CYS A4958 153.209 131.317 86.825 1.00109.76 S ATOM 32335 SG CYS A4961 152.787 131.623 88.707 1.00 96.51 S ATOM 65291 SG CYS B4958 170.519 153.213 86.833 1.00111.29 S ATOM 65316 SG CYS B4961 170.214 152.791 88.716 1.00 95.60 S ATOM 98272 SG CYS C4958 148.629 170.510 86.828 1.00110.63 S ATOM 98297 SG CYS C4961 149.052 170.205 88.710 1.00 98.26 S ATOM A0O45 SG CYS D4958 131.331 148.630 86.826 1.00110.38 S ATOM A0O4U SG CYS D4961 131.636 149.053 88.709 1.00 97.36 S Time building chain proxies: 49.58, per 1000 atoms: 0.37 Number of scatterers: 135328 At special positions: 0 Unit cell: (302.918, 302.918, 206.976, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 4 19.99 S 852 16.00 P 12 15.00 O 25124 8.00 N 23260 7.00 C 86072 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.98 Conformation dependent library (CDL) restraints added in 15.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A5103 " pdb="ZN ZN A5103 " - pdb=" SG CYS A4961 " pdb="ZN ZN A5103 " - pdb=" ND1 HIS A4983 " pdb="ZN ZN A5103 " - pdb=" SG CYS A4958 " pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5103 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb=" ZN C5103 " pdb="ZN ZN C5103 " - pdb=" SG CYS C4961 " pdb="ZN ZN C5103 " - pdb=" ND1 HIS C4983 " pdb="ZN ZN C5103 " - pdb=" SG CYS C4958 " pdb=" ZN D5103 " pdb="ZN ZN D5103 " - pdb=" SG CYS D4961 " pdb="ZN ZN D5103 " - pdb=" ND1 HIS D4983 " pdb="ZN ZN D5103 " - pdb=" SG CYS D4958 " 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32640 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 664 helices and 60 sheets defined 56.7% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 37.21 Creating SS restraints... Processing helix chain 'A' and resid 74 through 85 removed outlier: 3.504A pdb=" N THR A 85 " --> pdb=" O MET A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 254 removed outlier: 4.428A pdb=" N CYS A 253 " --> pdb=" O GLY A 249 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N THR A 254 " --> pdb=" O GLY A 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 249 through 254' Processing helix chain 'A' and resid 308 through 313 removed outlier: 6.250A pdb=" N THR A 312 " --> pdb=" O HIS A 308 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N SER A 313 " --> pdb=" O THR A 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 308 through 313' Processing helix chain 'A' and resid 364 through 371 removed outlier: 3.622A pdb=" N VAL A 371 " --> pdb=" O LEU A 367 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 422 removed outlier: 3.993A pdb=" N SER A 398 " --> pdb=" O GLN A 394 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN A 399 " --> pdb=" O GLN A 395 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE A 421 " --> pdb=" O GLY A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 453 removed outlier: 3.586A pdb=" N GLU A 453 " --> pdb=" O ILE A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 460 through 482 removed outlier: 3.771A pdb=" N GLU A 481 " --> pdb=" O LEU A 477 " (cutoff:3.500A) Processing helix chain 'A' and resid 483 through 497 removed outlier: 3.740A pdb=" N VAL A 487 " --> pdb=" O MET A 483 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL A 496 " --> pdb=" O ASP A 492 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N TYR A 497 " --> pdb=" O ARG A 493 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 531 removed outlier: 3.871A pdb=" N ALA A 512 " --> pdb=" O GLY A 508 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLU A 513 " --> pdb=" O GLU A 509 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N SER A 514 " --> pdb=" O GLU A 510 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TRP A 515 " --> pdb=" O ALA A 511 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LYS A 516 " --> pdb=" O ALA A 512 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLU A 517 " --> pdb=" O GLU A 513 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 542 removed outlier: 3.642A pdb=" N CYS A 537 " --> pdb=" O ASN A 533 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N THR A 542 " --> pdb=" O ALA A 538 " (cutoff:3.500A) Processing helix chain 'A' and resid 543 through 552 removed outlier: 5.488A pdb=" N ASP A 552 " --> pdb=" O VAL A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 571 removed outlier: 3.897A pdb=" N LEU A 561 " --> pdb=" O SER A 557 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 594 removed outlier: 3.642A pdb=" N ILE A 583 " --> pdb=" O GLN A 579 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 609 removed outlier: 3.653A pdb=" N LEU A 600 " --> pdb=" O ASN A 596 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL A 608 " --> pdb=" O CYS A 604 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N CYS A 609 " --> pdb=" O SER A 605 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 625 Processing helix chain 'A' and resid 864 through 890 Processing helix chain 'A' and resid 914 through 934 Processing helix chain 'A' and resid 944 through 950 removed outlier: 3.830A pdb=" N ASP A 948 " --> pdb=" O GLU A 944 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU A 950 " --> pdb=" O ALA A 946 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 961 removed outlier: 4.223A pdb=" N MET A 960 " --> pdb=" O PRO A 956 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N MET A 961 " --> pdb=" O LYS A 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 956 through 961' Processing helix chain 'A' and resid 978 through 1002 Processing helix chain 'A' and resid 1028 through 1050 removed outlier: 3.700A pdb=" N GLY A1050 " --> pdb=" O LEU A1046 " (cutoff:3.500A) Processing helix chain 'A' and resid 1207 through 1212 removed outlier: 3.907A pdb=" N LEU A1211 " --> pdb=" O ASP A1207 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ARG A1212 " --> pdb=" O VAL A1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1207 through 1212' Processing helix chain 'A' and resid 1217 through 1222 removed outlier: 3.847A pdb=" N GLU A1221 " --> pdb=" O CYS A1217 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLY A1222 " --> pdb=" O GLY A1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1217 through 1222' Processing helix chain 'A' and resid 1539 through 1544 removed outlier: 4.496A pdb=" N GLU A1543 " --> pdb=" O PHE A1539 " (cutoff:3.500A) Proline residue: A1544 - end of helix No H-bonds generated for 'chain 'A' and resid 1539 through 1544' Processing helix chain 'A' and resid 1574 through 1581 removed outlier: 4.369A pdb=" N ALA A1578 " --> pdb=" O PRO A1574 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET A1579 " --> pdb=" O LEU A1575 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE A1580 " --> pdb=" O SER A1576 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N LEU A1581 " --> pdb=" O ALA A1577 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1574 through 1581' Processing helix chain 'A' and resid 1652 through 1657 Processing helix chain 'A' and resid 1658 through 1675 removed outlier: 3.718A pdb=" N PHE A1662 " --> pdb=" O ASP A1658 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA A1675 " --> pdb=" O ARG A1671 " (cutoff:3.500A) Processing helix chain 'A' and resid 1678 through 1689 removed outlier: 4.919A pdb=" N ALA A1682 " --> pdb=" O ASN A1678 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N SER A1687 " --> pdb=" O HIS A1683 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N HIS A1688 " --> pdb=" O ALA A1684 " (cutoff:3.500A) Processing helix chain 'A' and resid 1690 through 1700 Processing helix chain 'A' and resid 1704 through 1719 removed outlier: 6.546A pdb=" N ARG A1708 " --> pdb=" O PRO A1704 " (cutoff:3.500A) Processing helix chain 'A' and resid 1720 through 1732 removed outlier: 4.267A pdb=" N SER A1732 " --> pdb=" O ARG A1728 " (cutoff:3.500A) Processing helix chain 'A' and resid 1739 through 1745 removed outlier: 3.861A pdb=" N ILE A1745 " --> pdb=" O GLU A1741 " (cutoff:3.500A) Processing helix chain 'A' and resid 1754 through 1759 removed outlier: 3.808A pdb=" N ARG A1759 " --> pdb=" O GLY A1755 " (cutoff:3.500A) Processing helix chain 'A' and resid 1803 through 1825 removed outlier: 3.626A pdb=" N LEU A1807 " --> pdb=" O PRO A1803 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG A1813 " --> pdb=" O ASP A1809 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU A1815 " --> pdb=" O ALA A1811 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY A1816 " --> pdb=" O LEU A1812 " (cutoff:3.500A) Processing helix chain 'A' and resid 1833 through 1852 Proline residue: A1840 - end of helix Processing helix chain 'A' and resid 1855 through 1867 removed outlier: 3.683A pdb=" N MET A1865 " --> pdb=" O GLN A1861 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE A1866 " --> pdb=" O ILE A1862 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLU A1867 " --> pdb=" O LEU A1863 " (cutoff:3.500A) Processing helix chain 'A' and resid 1925 through 1930 removed outlier: 3.566A pdb=" N MET A1929 " --> pdb=" O GLY A1925 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N LYS A1930 " --> pdb=" O LEU A1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1925 through 1930' Processing helix chain 'A' and resid 1934 through 1984 removed outlier: 3.691A pdb=" N GLN A1938 " --> pdb=" O SER A1934 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG A1964 " --> pdb=" O ALA A1960 " (cutoff:3.500A) Processing helix chain 'A' and resid 1987 through 1999 removed outlier: 3.541A pdb=" N PHE A1998 " --> pdb=" O ARG A1994 " (cutoff:3.500A) Processing helix chain 'A' and resid 2001 through 2015 removed outlier: 3.658A pdb=" N LYS A2013 " --> pdb=" O LEU A2009 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU A2015 " --> pdb=" O HIS A2011 " (cutoff:3.500A) Processing helix chain 'A' and resid 2024 through 2043 removed outlier: 4.102A pdb=" N ARG A2028 " --> pdb=" O PRO A2024 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP A2030 " --> pdb=" O ASP A2026 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLY A2043 " --> pdb=" O LEU A2039 " (cutoff:3.500A) Processing helix chain 'A' and resid 2093 through 2109 removed outlier: 3.749A pdb=" N SER A2099 " --> pdb=" O GLN A2095 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU A2108 " --> pdb=" O ARG A2104 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N ASP A2109 " --> pdb=" O TRP A2105 " (cutoff:3.500A) Processing helix chain 'A' and resid 2113 through 2130 removed outlier: 3.517A pdb=" N ARG A2126 " --> pdb=" O SER A2122 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN A2127 " --> pdb=" O LEU A2123 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N TYR A2128 " --> pdb=" O LEU A2124 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP A2129 " --> pdb=" O HIS A2125 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY A2130 " --> pdb=" O ARG A2126 " (cutoff:3.500A) Processing helix chain 'A' and resid 2131 through 2142 Proline residue: A2139 - end of helix removed outlier: 5.537A pdb=" N TYR A2142 " --> pdb=" O LEU A2138 " (cutoff:3.500A) Processing helix chain 'A' and resid 2148 through 2169 removed outlier: 3.525A pdb=" N THR A2152 " --> pdb=" O SER A2148 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N MET A2153 " --> pdb=" O VAL A2149 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER A2154 " --> pdb=" O GLU A2150 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ILE A2167 " --> pdb=" O ARG A2163 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N VAL A2168 " --> pdb=" O SER A2164 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N GLN A2169 " --> pdb=" O LEU A2165 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2188 removed outlier: 3.656A pdb=" N ASN A2176 " --> pdb=" O PRO A2172 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN A2180 " --> pdb=" O ASN A2176 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER A2181 " --> pdb=" O LEU A2177 " (cutoff:3.500A) Processing helix chain 'A' and resid 2189 through 2195 removed outlier: 3.749A pdb=" N GLN A2193 " --> pdb=" O LYS A2189 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N HIS A2194 " --> pdb=" O VAL A2190 " (cutoff:3.500A) Proline residue: A2195 - end of helix No H-bonds generated for 'chain 'A' and resid 2189 through 2195' Processing helix chain 'A' and resid 2196 through 2202 removed outlier: 4.271A pdb=" N LEU A2201 " --> pdb=" O LEU A2197 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N GLY A2202 " --> pdb=" O MET A2198 " (cutoff:3.500A) Processing helix chain 'A' and resid 2203 through 2216 removed outlier: 3.547A pdb=" N ASN A2213 " --> pdb=" O GLU A2209 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL A2214 " --> pdb=" O VAL A2210 " (cutoff:3.500A) Processing helix chain 'A' and resid 2226 through 2244 removed outlier: 5.301A pdb=" N THR A2230 " --> pdb=" O PRO A2226 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG A2241 " --> pdb=" O CYS A2237 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE A2242 " --> pdb=" O TYR A2238 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER A2243 " --> pdb=" O PHE A2239 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ARG A2244 " --> pdb=" O CYS A2240 " (cutoff:3.500A) Processing helix chain 'A' and resid 2245 through 2255 removed outlier: 4.185A pdb=" N ASP A2252 " --> pdb=" O ARG A2248 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N HIS A2253 " --> pdb=" O SER A2249 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU A2254 " --> pdb=" O MET A2250 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N SER A2255 " --> pdb=" O PHE A2251 " (cutoff:3.500A) Processing helix chain 'A' and resid 2256 through 2262 removed outlier: 3.652A pdb=" N ASN A2260 " --> pdb=" O TYR A2256 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N GLY A2262 " --> pdb=" O LEU A2258 " (cutoff:3.500A) Processing helix chain 'A' and resid 2271 through 2281 removed outlier: 4.166A pdb=" N VAL A2280 " --> pdb=" O ALA A2276 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE A2281 " --> pdb=" O ALA A2277 " (cutoff:3.500A) Processing helix chain 'A' and resid 2283 through 2290 removed outlier: 6.442A pdb=" N ALA A2287 " --> pdb=" O ASN A2283 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N LEU A2288 " --> pdb=" O ASN A2284 " (cutoff:3.500A) Processing helix chain 'A' and resid 2291 through 2308 removed outlier: 3.613A pdb=" N LEU A2295 " --> pdb=" O GLN A2291 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS A2297 " --> pdb=" O GLN A2293 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL A2298 " --> pdb=" O ASP A2294 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL A2299 " --> pdb=" O LEU A2295 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLY A2304 " --> pdb=" O SER A2300 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N CYS A2305 " --> pdb=" O TYR A2301 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLY A2306 " --> pdb=" O LEU A2302 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU A2307 " --> pdb=" O ALA A2303 " (cutoff:3.500A) Processing helix chain 'A' and resid 2310 through 2317 Processing helix chain 'A' and resid 2324 through 2340 removed outlier: 3.870A pdb=" N ARG A2330 " --> pdb=" O CYS A2326 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR A2331 " --> pdb=" O GLY A2327 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N VAL A2339 " --> pdb=" O LEU A2335 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N PHE A2340 " --> pdb=" O ARG A2336 " (cutoff:3.500A) Processing helix chain 'A' and resid 2346 through 2361 removed outlier: 3.531A pdb=" N ILE A2358 " --> pdb=" O VAL A2354 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ARG A2359 " --> pdb=" O ARG A2355 " (cutoff:3.500A) Proline residue: A2361 - end of helix Processing helix chain 'A' and resid 2365 through 2370 removed outlier: 3.840A pdb=" N ARG A2369 " --> pdb=" O GLY A2365 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY A2370 " --> pdb=" O PRO A2366 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2365 through 2370' Processing helix chain 'A' and resid 2375 through 2390 Proline residue: A2390 - end of helix Processing helix chain 'A' and resid 2417 through 2437 removed outlier: 4.501A pdb=" N ALA A2437 " --> pdb=" O LEU A2433 " (cutoff:3.500A) Processing helix chain 'A' and resid 2441 through 2447 removed outlier: 4.961A pdb=" N GLY A2446 " --> pdb=" O LEU A2442 " (cutoff:3.500A) Processing helix chain 'A' and resid 2448 through 2462 removed outlier: 3.624A pdb=" N LEU A2460 " --> pdb=" O ILE A2456 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL A2461 " --> pdb=" O LEU A2457 " (cutoff:3.500A) Proline residue: A2462 - end of helix Processing helix chain 'A' and resid 2463 through 2472 removed outlier: 6.900A pdb=" N VAL A2467 " --> pdb=" O LEU A2463 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLY A2468 " --> pdb=" O ASP A2464 " (cutoff:3.500A) Processing helix chain 'A' and resid 2490 through 2509 removed outlier: 4.354A pdb=" N PHE A2494 " --> pdb=" O MET A2490 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL A2495 " --> pdb=" O SER A2491 " (cutoff:3.500A) Proline residue: A2496 - end of helix removed outlier: 3.793A pdb=" N LYS A2499 " --> pdb=" O VAL A2495 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET A2502 " --> pdb=" O HIS A2498 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL A2503 " --> pdb=" O LYS A2499 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU A2504 " --> pdb=" O ALA A2500 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE A2505 " --> pdb=" O SER A2501 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU A2506 " --> pdb=" O MET A2502 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG A2508 " --> pdb=" O LEU A2504 " (cutoff:3.500A) Processing helix chain 'A' and resid 2514 through 2533 removed outlier: 3.665A pdb=" N LEU A2518 " --> pdb=" O ASN A2514 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLY A2525 " --> pdb=" O VAL A2521 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE A2526 " --> pdb=" O LEU A2522 " (cutoff:3.500A) Proline residue: A2528 - end of helix removed outlier: 6.087A pdb=" N ARG A2531 " --> pdb=" O LEU A2527 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ALA A2532 " --> pdb=" O PRO A2528 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ALA A2533 " --> pdb=" O ASP A2529 " (cutoff:3.500A) Processing helix chain 'A' and resid 2541 through 2559 removed outlier: 4.467A pdb=" N GLU A2545 " --> pdb=" O PHE A2541 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU A2548 " --> pdb=" O THR A2544 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ALA A2549 " --> pdb=" O GLU A2545 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LEU A2550 " --> pdb=" O MET A2546 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N TYR A2553 " --> pdb=" O ALA A2549 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU A2554 " --> pdb=" O LEU A2550 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N CYS A2555 " --> pdb=" O ASN A2551 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LEU A2559 " --> pdb=" O CYS A2555 " (cutoff:3.500A) Processing helix chain 'A' and resid 2567 through 2581 removed outlier: 4.067A pdb=" N GLY A2571 " --> pdb=" O PRO A2567 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET A2578 " --> pdb=" O HIS A2574 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP A2580 " --> pdb=" O ALA A2576 " (cutoff:3.500A) Processing helix chain 'A' and resid 2587 through 2605 removed outlier: 3.855A pdb=" N LYS A2597 " --> pdb=" O ARG A2593 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA A2598 " --> pdb=" O SER A2594 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE A2603 " --> pdb=" O GLN A2599 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU A2604 " --> pdb=" O ARG A2600 " (cutoff:3.500A) Processing helix chain 'A' and resid 2609 through 2620 removed outlier: 4.354A pdb=" N ARG A2615 " --> pdb=" O CYS A2611 " (cutoff:3.500A) Proline residue: A2616 - end of helix removed outlier: 3.915A pdb=" N LEU A2619 " --> pdb=" O ARG A2615 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N GLN A2620 " --> pdb=" O PRO A2616 " (cutoff:3.500A) Processing helix chain 'A' and resid 2628 through 2644 removed outlier: 5.737A pdb=" N ILE A2632 " --> pdb=" O PHE A2628 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N MET A2639 " --> pdb=" O GLU A2635 " (cutoff:3.500A) Proline residue: A2640 - end of helix removed outlier: 3.876A pdb=" N LEU A2643 " --> pdb=" O MET A2639 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU A2644 " --> pdb=" O PRO A2640 " (cutoff:3.500A) Processing helix chain 'A' and resid 2650 through 2671 removed outlier: 3.784A pdb=" N TYR A2655 " --> pdb=" O CYS A2651 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS A2656 " --> pdb=" O TRP A2652 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU A2657 " --> pdb=" O LYS A2653 " (cutoff:3.500A) Proline residue: A2658 - end of helix Processing helix chain 'A' and resid 2675 through 2684 removed outlier: 4.512A pdb=" N PHE A2679 " --> pdb=" O THR A2675 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLY A2681 " --> pdb=" O LYS A2677 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ILE A2682 " --> pdb=" O LEU A2678 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N ASP A2684 " --> pdb=" O TRP A2680 " (cutoff:3.500A) Processing helix chain 'A' and resid 2741 through 2746 removed outlier: 5.104A pdb=" N VAL A2745 " --> pdb=" O GLU A2741 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE A2746 " --> pdb=" O THR A2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2741 through 2746' Processing helix chain 'A' and resid 2748 through 2774 removed outlier: 3.782A pdb=" N SER A2753 " --> pdb=" O GLU A2749 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N PHE A2754 " --> pdb=" O LYS A2750 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE A2755 " --> pdb=" O LEU A2751 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA A2759 " --> pdb=" O ILE A2755 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU A2760 " --> pdb=" O ASN A2756 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N HIS A2763 " --> pdb=" O ALA A2759 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU A2764 " --> pdb=" O GLU A2760 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS A2765 " --> pdb=" O TYR A2761 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TRP A2766 " --> pdb=" O THR A2762 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE A2768 " --> pdb=" O GLU A2764 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP A2769 " --> pdb=" O LYS A2765 " (cutoff:3.500A) Processing helix chain 'A' and resid 2798 through 2806 removed outlier: 3.509A pdb=" N GLU A2803 " --> pdb=" O GLU A2799 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE A2804 " --> pdb=" O LYS A2800 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR A2805 " --> pdb=" O ASP A2801 " (cutoff:3.500A) Processing helix chain 'A' and resid 2808 through 2818 removed outlier: 5.229A pdb=" N SER A2812 " --> pdb=" O PRO A2808 " (cutoff:3.500A) Processing helix chain 'A' and resid 2868 through 2898 removed outlier: 3.665A pdb=" N GLN A2872 " --> pdb=" O SER A2868 " (cutoff:3.500A) Processing helix chain 'A' and resid 2912 through 2930 removed outlier: 3.650A pdb=" N ASP A2919 " --> pdb=" O GLU A2915 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARG A2920 " --> pdb=" O LYS A2916 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ALA A2923 " --> pdb=" O ASP A2919 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLN A2924 " --> pdb=" O ARG A2920 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU A2925 " --> pdb=" O GLU A2921 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU A2926 " --> pdb=" O LYS A2922 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS A2928 " --> pdb=" O GLN A2924 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N PHE A2929 " --> pdb=" O GLU A2925 " (cutoff:3.500A) Processing helix chain 'A' and resid 2947 through 2952 removed outlier: 7.305A pdb=" N ILE A2951 " --> pdb=" O ASP A2947 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU A2952 " --> pdb=" O THR A2948 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2947 through 2952' Processing helix chain 'A' and resid 2955 through 2978 removed outlier: 4.395A pdb=" N PHE A2959 " --> pdb=" O PHE A2955 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU A2960 " --> pdb=" O ALA A2956 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN A2961 " --> pdb=" O PHE A2957 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN A2962 " --> pdb=" O GLY A2958 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU A2972 " --> pdb=" O ASP A2968 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE A2973 " --> pdb=" O ILE A2969 " (cutoff:3.500A) Processing helix chain 'A' and resid 2991 through 2998 removed outlier: 4.064A pdb=" N ILE A2995 " --> pdb=" O HIS A2991 " (cutoff:3.500A) Processing helix chain 'A' and resid 3002 through 3014 Processing helix chain 'A' and resid 3032 through 3051 removed outlier: 3.929A pdb=" N LYS A3036 " --> pdb=" O SER A3032 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLU A3037 " --> pdb=" O ASN A3033 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N MET A3038 " --> pdb=" O LYS A3034 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE A3039 " --> pdb=" O GLU A3035 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ARG A3051 " --> pdb=" O ALA A3047 " (cutoff:3.500A) Processing helix chain 'A' and resid 3060 through 3075 removed outlier: 4.329A pdb=" N ASN A3066 " --> pdb=" O PRO A3062 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N CYS A3067 " --> pdb=" O ALA A3063 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU A3068 " --> pdb=" O VAL A3064 " (cutoff:3.500A) Processing helix chain 'A' and resid 3086 through 3107 removed outlier: 4.393A pdb=" N PHE A3096 " --> pdb=" O LEU A3092 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE A3103 " --> pdb=" O ALA A3099 " (cutoff:3.500A) Processing helix chain 'A' and resid 3125 through 3151 removed outlier: 4.491A pdb=" N LEU A3129 " --> pdb=" O VAL A3125 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N THR A3130 " --> pdb=" O GLY A3126 " (cutoff:3.500A) Proline residue: A3138 - end of helix removed outlier: 3.777A pdb=" N THR A3141 " --> pdb=" O LEU A3137 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N THR A3142 " --> pdb=" O PRO A3138 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS A3150 " --> pdb=" O HIS A3146 " (cutoff:3.500A) Processing helix chain 'A' and resid 3159 through 3177 removed outlier: 6.528A pdb=" N VAL A3163 " --> pdb=" O ASP A3159 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR A3168 " --> pdb=" O SER A3164 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N TYR A3173 " --> pdb=" O LEU A3169 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N SER A3174 " --> pdb=" O CYS A3170 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU A3175 " --> pdb=" O SER A3171 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLY A3176 " --> pdb=" O ILE A3172 " (cutoff:3.500A) Processing helix chain 'A' and resid 3186 through 3201 removed outlier: 3.786A pdb=" N LEU A3197 " --> pdb=" O CYS A3193 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA A3198 " --> pdb=" O LEU A3194 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA A3199 " --> pdb=" O ALA A3195 " (cutoff:3.500A) Processing helix chain 'A' and resid 3207 through 3215 removed outlier: 4.663A pdb=" N ALA A3215 " --> pdb=" O ASN A3211 " (cutoff:3.500A) Processing helix chain 'A' and resid 3218 through 3223 removed outlier: 4.239A pdb=" N LYS A3222 " --> pdb=" O VAL A3218 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N SER A3223 " --> pdb=" O TYR A3219 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3218 through 3223' Processing helix chain 'A' and resid 3235 through 3241 removed outlier: 3.583A pdb=" N MET A3239 " --> pdb=" O SER A3235 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N CYS A3240 " --> pdb=" O VAL A3236 " (cutoff:3.500A) Proline residue: A3241 - end of helix No H-bonds generated for 'chain 'A' and resid 3235 through 3241' Processing helix chain 'A' and resid 3245 through 3260 removed outlier: 3.988A pdb=" N GLU A3258 " --> pdb=" O GLY A3254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER A3259 " --> pdb=" O GLY A3255 " (cutoff:3.500A) Processing helix chain 'A' and resid 3267 through 3288 removed outlier: 4.392A pdb=" N GLU A3271 " --> pdb=" O PRO A3267 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE A3272 " --> pdb=" O HIS A3268 " (cutoff:3.500A) Proline residue: A3275 - end of helix removed outlier: 3.505A pdb=" N CYS A3278 " --> pdb=" O LEU A3274 " (cutoff:3.500A) Proline residue: A3282 - end of helix removed outlier: 4.546A pdb=" N GLU A3286 " --> pdb=" O PRO A3282 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ARG A3287 " --> pdb=" O ARG A3283 " (cutoff:3.500A) Processing helix chain 'A' and resid 3308 through 3327 removed outlier: 4.244A pdb=" N LEU A3327 " --> pdb=" O ILE A3323 " (cutoff:3.500A) Processing helix chain 'A' and resid 3334 through 3349 removed outlier: 3.727A pdb=" N LEU A3338 " --> pdb=" O TRP A3334 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLN A3343 " --> pdb=" O ALA A3339 " (cutoff:3.500A) Proline residue: A3344 - end of helix removed outlier: 3.764A pdb=" N SER A3347 " --> pdb=" O GLN A3343 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ARG A3348 " --> pdb=" O PRO A3344 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA A3349 " --> pdb=" O ILE A3345 " (cutoff:3.500A) Processing helix chain 'A' and resid 3351 through 3372 removed outlier: 4.361A pdb=" N HIS A3355 " --> pdb=" O PRO A3351 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE A3358 " --> pdb=" O LEU A3354 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ILE A3359 " --> pdb=" O HIS A3355 " (cutoff:3.500A) Proline residue: A3360 - end of helix removed outlier: 3.677A pdb=" N GLY A3370 " --> pdb=" O ARG A3366 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LYS A3371 " --> pdb=" O LYS A3367 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N VAL A3372 " --> pdb=" O ARG A3368 " (cutoff:3.500A) Processing helix chain 'A' and resid 3374 through 3381 removed outlier: 4.056A pdb=" N GLN A3378 " --> pdb=" O ALA A3374 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A3379 " --> pdb=" O GLU A3375 " (cutoff:3.500A) Processing helix chain 'A' and resid 3388 through 3420 removed outlier: 3.987A pdb=" N VAL A3400 " --> pdb=" O ASP A3396 " (cutoff:3.500A) Proline residue: A3410 - end of helix removed outlier: 3.799A pdb=" N ARG A3414 " --> pdb=" O PRO A3410 " (cutoff:3.500A) Processing helix chain 'A' and resid 3421 through 3427 Proline residue: A3427 - end of helix Processing helix chain 'A' and resid 3428 through 3448 removed outlier: 3.740A pdb=" N LYS A3447 " --> pdb=" O ILE A3443 " (cutoff:3.500A) Processing helix chain 'A' and resid 3449 through 3463 removed outlier: 3.758A pdb=" N PHE A3458 " --> pdb=" O GLU A3454 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL A3460 " --> pdb=" O GLN A3456 " (cutoff:3.500A) Processing helix chain 'A' and resid 3508 through 3526 removed outlier: 3.668A pdb=" N ALA A3512 " --> pdb=" O SER A3508 " (cutoff:3.500A) Proline residue: A3519 - end of helix removed outlier: 3.644A pdb=" N CYS A3525 " --> pdb=" O GLY A3521 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ALA A3526 " --> pdb=" O LEU A3522 " (cutoff:3.500A) Processing helix chain 'A' and resid 3527 through 3543 removed outlier: 4.817A pdb=" N ASP A3531 " --> pdb=" O PRO A3527 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU A3532 " --> pdb=" O THR A3528 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA A3541 " --> pdb=" O LYS A3537 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LEU A3542 " --> pdb=" O THR A3538 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS A3543 " --> pdb=" O ARG A3539 " (cutoff:3.500A) Processing helix chain 'A' and resid 3545 through 3557 removed outlier: 3.858A pdb=" N ASN A3556 " --> pdb=" O PHE A3552 " (cutoff:3.500A) Processing helix chain 'A' and resid 3562 through 3567 removed outlier: 3.901A pdb=" N SER A3566 " --> pdb=" O LYS A3562 " (cutoff:3.500A) Proline residue: A3567 - end of helix No H-bonds generated for 'chain 'A' and resid 3562 through 3567' Processing helix chain 'A' and resid 3568 through 3579 removed outlier: 3.782A pdb=" N GLN A3572 " --> pdb=" O SER A3568 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET A3573 " --> pdb=" O LEU A3569 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU A3575 " --> pdb=" O TRP A3571 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR A3576 " --> pdb=" O GLN A3572 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY A3578 " --> pdb=" O ALA A3574 " (cutoff:3.500A) Processing helix chain 'A' and resid 3588 through 3611 removed outlier: 4.071A pdb=" N ALA A3601 " --> pdb=" O GLN A3597 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N HIS A3611 " --> pdb=" O GLU A3607 " (cutoff:3.500A) Processing helix chain 'A' and resid 3645 through 3661 removed outlier: 3.808A pdb=" N CYS A3650 " --> pdb=" O THR A3646 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN A3651 " --> pdb=" O HIS A3647 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU A3655 " --> pdb=" O ASN A3651 " (cutoff:3.500A) Processing helix chain 'A' and resid 3669 through 3681 removed outlier: 3.565A pdb=" N MET A3673 " --> pdb=" O PHE A3669 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ILE A3674 " --> pdb=" O GLU A3670 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA A3680 " --> pdb=" O ASP A3676 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N GLY A3681 " --> pdb=" O LEU A3677 " (cutoff:3.500A) Processing helix chain 'A' and resid 3696 through 3711 removed outlier: 3.625A pdb=" N PHE A3705 " --> pdb=" O LEU A3701 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR A3711 " --> pdb=" O ARG A3707 " (cutoff:3.500A) Processing helix chain 'A' and resid 3719 through 3735 removed outlier: 3.895A pdb=" N MET A3723 " --> pdb=" O ASP A3719 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA A3724 " --> pdb=" O TYR A3720 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR A3725 " --> pdb=" O LEU A3721 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER A3732 " --> pdb=" O ILE A3728 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N CYS A3733 " --> pdb=" O MET A3729 " (cutoff:3.500A) Processing helix chain 'A' and resid 3752 through 3771 removed outlier: 4.043A pdb=" N ARG A3762 " --> pdb=" O MET A3758 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU A3763 " --> pdb=" O GLU A3759 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU A3764 " --> pdb=" O LYS A3760 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N TYR A3765 " --> pdb=" O GLN A3761 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN A3766 " --> pdb=" O ARG A3762 " (cutoff:3.500A) Processing helix chain 'A' and resid 3775 through 3787 removed outlier: 4.122A pdb=" N VAL A3779 " --> pdb=" O ALA A3775 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU A3780 " --> pdb=" O ALA A3776 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET A3782 " --> pdb=" O MET A3778 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILE A3783 " --> pdb=" O VAL A3779 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER A3784 " --> pdb=" O LEU A3780 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LYS A3787 " --> pdb=" O ILE A3783 " (cutoff:3.500A) Processing helix chain 'A' and resid 3791 through 3806 removed outlier: 3.716A pdb=" N SER A3795 " --> pdb=" O GLY A3791 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN A3806 " --> pdb=" O ILE A3802 " (cutoff:3.500A) Processing helix chain 'A' and resid 3809 through 3824 removed outlier: 3.572A pdb=" N LYS A3824 " --> pdb=" O LEU A3820 " (cutoff:3.500A) Processing helix chain 'A' and resid 3826 through 3839 removed outlier: 6.826A pdb=" N GLN A3830 " --> pdb=" O VAL A3826 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR A3838 " --> pdb=" O ALA A3834 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS A3839 " --> pdb=" O LEU A3835 " (cutoff:3.500A) Processing helix chain 'A' and resid 3843 through 3857 removed outlier: 4.505A pdb=" N GLY A3857 " --> pdb=" O ALA A3853 " (cutoff:3.500A) Processing helix chain 'A' and resid 3863 through 3869 removed outlier: 5.157A pdb=" N ASN A3867 " --> pdb=" O GLY A3863 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG A3868 " --> pdb=" O THR A3864 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N GLN A3869 " --> pdb=" O VAL A3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3863 through 3869' Processing helix chain 'A' and resid 3870 through 3875 removed outlier: 4.528A pdb=" N VAL A3874 " --> pdb=" O ASN A3870 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N MET A3875 " --> pdb=" O GLY A3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3870 through 3875' Processing helix chain 'A' and resid 3877 through 3893 removed outlier: 4.088A pdb=" N CYS A3892 " --> pdb=" O LEU A3888 " (cutoff:3.500A) Processing helix chain 'A' and resid 3896 through 3905 removed outlier: 6.518A pdb=" N GLN A3900 " --> pdb=" O ASN A3896 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ASN A3901 " --> pdb=" O ASN A3897 " (cutoff:3.500A) Processing helix chain 'A' and resid 3914 through 3939 removed outlier: 3.551A pdb=" N CYS A3918 " --> pdb=" O ASN A3914 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL A3920 " --> pdb=" O ILE A3916 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLY A3939 " --> pdb=" O TRP A3935 " (cutoff:3.500A) Processing helix chain 'A' and resid 3944 through 3970 removed outlier: 3.852A pdb=" N TYR A3968 " --> pdb=" O SER A3964 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE A3969 " --> pdb=" O LEU A3965 " (cutoff:3.500A) Processing helix chain 'A' and resid 3973 through 3984 removed outlier: 3.628A pdb=" N HIS A3982 " --> pdb=" O GLN A3978 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ARG A3984 " --> pdb=" O LEU A3980 " (cutoff:3.500A) Processing helix chain 'A' and resid 3985 through 4004 removed outlier: 3.667A pdb=" N ALA A3997 " --> pdb=" O LEU A3993 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N HIS A3998 " --> pdb=" O HIS A3994 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N MET A3999 " --> pdb=" O VAL A3995 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET A4000 " --> pdb=" O PHE A3996 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET A4001 " --> pdb=" O ALA A3997 " (cutoff:3.500A) Processing helix chain 'A' and resid 4009 through 4032 removed outlier: 3.512A pdb=" N ASP A4022 " --> pdb=" O ASP A4018 " (cutoff:3.500A) Processing helix chain 'A' and resid 4038 through 4052 removed outlier: 6.440A pdb=" N ARG A4042 " --> pdb=" O GLY A4038 " (cutoff:3.500A) Processing helix chain 'A' and resid 4053 through 4075 removed outlier: 5.299A pdb=" N MET A4057 " --> pdb=" O SER A4053 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU A4059 " --> pdb=" O VAL A4055 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE A4062 " --> pdb=" O ILE A4058 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS A4069 " --> pdb=" O PHE A4065 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N GLY A4073 " --> pdb=" O LYS A4069 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N SER A4074 " --> pdb=" O ASP A4070 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLU A4075 " --> pdb=" O ILE A4071 " (cutoff:3.500A) Processing helix chain 'A' and resid 4095 through 4101 removed outlier: 3.790A pdb=" N SER A4099 " --> pdb=" O LYS A4095 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN A4100 " --> pdb=" O ALA A4096 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS A4101 " --> pdb=" O MET A4097 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 4095 through 4101' Processing helix chain 'A' and resid 4105 through 4115 removed outlier: 4.382A pdb=" N GLN A4109 " --> pdb=" O GLY A4105 " (cutoff:3.500A) Processing helix chain 'A' and resid 4125 through 4136 removed outlier: 4.016A pdb=" N ALA A4129 " --> pdb=" O PHE A4125 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASN A4130 " --> pdb=" O GLU A4126 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG A4131 " --> pdb=" O GLU A4127 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N PHE A4132 " --> pdb=" O PHE A4128 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLN A4133 " --> pdb=" O ALA A4129 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLU A4134 " --> pdb=" O ASN A4130 " (cutoff:3.500A) Proline residue: A4135 - end of helix No H-bonds generated for 'chain 'A' and resid 4125 through 4136' Processing helix chain 'A' and resid 4137 through 4155 Proline residue: A4155 - end of helix Processing helix chain 'A' and resid 4157 through 4168 removed outlier: 3.522A pdb=" N ASN A4162 " --> pdb=" O PRO A4158 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N PHE A4163 " --> pdb=" O ARG A4159 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU A4164 " --> pdb=" O LEU A4160 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N GLU A4165 " --> pdb=" O ARG A4161 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU A4166 " --> pdb=" O ASN A4162 " (cutoff:3.500A) Processing helix chain 'A' and resid 4169 through 4179 Proline residue: A4176 - end of helix removed outlier: 5.464A pdb=" N GLY A4179 " --> pdb=" O ARG A4175 " (cutoff:3.500A) Processing helix chain 'A' and resid 4198 through 4207 removed outlier: 3.659A pdb=" N GLU A4206 " --> pdb=" O ARG A4202 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N MET A4207 " --> pdb=" O ALA A4203 " (cutoff:3.500A) Processing helix chain 'A' and resid 4208 through 4224 removed outlier: 3.529A pdb=" N ARG A4215 " --> pdb=" O LYS A4211 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP A4220 " --> pdb=" O GLN A4216 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL A4222 " --> pdb=" O ILE A4218 " (cutoff:3.500A) Processing helix chain 'A' and resid 4229 through 4252 removed outlier: 4.683A pdb=" N LEU A4233 " --> pdb=" O GLU A4229 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N PHE A4234 " --> pdb=" O LYS A4230 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE A4243 " --> pdb=" O GLU A4239 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE A4251 " --> pdb=" O ILE A4247 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N SER A4252 " --> pdb=" O ALA A4248 " (cutoff:3.500A) Processing helix chain 'A' and resid 4540 through 4559 removed outlier: 4.019A pdb=" N GLU A4545 " --> pdb=" O TRP A4541 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N VAL A4546 " --> pdb=" O GLY A4542 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLN A4547 " --> pdb=" O GLU A4543 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN A4558 " --> pdb=" O TYR A4554 " (cutoff:3.500A) Processing helix chain 'A' and resid 4560 through 4579 removed outlier: 3.827A pdb=" N LEU A4567 " --> pdb=" O ARG A4563 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE A4568 " --> pdb=" O PHE A4564 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU A4578 " --> pdb=" O ASN A4574 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N PHE A4579 " --> pdb=" O PHE A4575 " (cutoff:3.500A) Processing helix chain 'A' and resid 4640 through 4684 removed outlier: 3.759A pdb=" N TRP A4644 " --> pdb=" O GLU A4640 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N VAL A4666 " --> pdb=" O ASN A4662 " (cutoff:3.500A) Proline residue: A4667 - end of helix Processing helix chain 'A' and resid 4696 through 4709 removed outlier: 3.604A pdb=" N ARG A4703 " --> pdb=" O GLY A4699 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU A4704 " --> pdb=" O GLN A4700 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N VAL A4705 " --> pdb=" O TRP A4701 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU A4706 " --> pdb=" O ASP A4702 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASN A4707 " --> pdb=" O ARG A4703 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N THR A4708 " --> pdb=" O LEU A4704 " (cutoff:3.500A) Proline residue: A4709 - end of helix Processing helix chain 'A' and resid 4719 through 4729 removed outlier: 3.993A pdb=" N LEU A4725 " --> pdb=" O LYS A4721 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP A4726 " --> pdb=" O ARG A4722 " (cutoff:3.500A) Processing helix chain 'A' and resid 4733 through 4742 Processing helix chain 'A' and resid 4745 through 4752 removed outlier: 4.124A pdb=" N ILE A4750 " --> pdb=" O ALA A4746 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N THR A4751 " --> pdb=" O SER A4747 " (cutoff:3.500A) Processing helix chain 'A' and resid 4765 through 4770 removed outlier: 4.642A pdb=" N MET A4769 " --> pdb=" O LEU A4765 " (cutoff:3.500A) Processing helix chain 'A' and resid 4772 through 4786 removed outlier: 3.557A pdb=" N ASP A4786 " --> pdb=" O VAL A4782 " (cutoff:3.500A) Processing helix chain 'A' and resid 4787 through 4804 removed outlier: 3.506A pdb=" N MET A4798 " --> pdb=" O TRP A4794 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS A4803 " --> pdb=" O SER A4799 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR A4804 " --> pdb=" O LEU A4800 " (cutoff:3.500A) Processing helix chain 'A' and resid 4808 through 4817 removed outlier: 4.614A pdb=" N HIS A4812 " --> pdb=" O PHE A4808 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU A4813 " --> pdb=" O PHE A4809 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU A4814 " --> pdb=" O ALA A4810 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP A4815 " --> pdb=" O ALA A4811 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALA A4817 " --> pdb=" O LEU A4813 " (cutoff:3.500A) Processing helix chain 'A' and resid 4820 through 4833 removed outlier: 3.665A pdb=" N ILE A4826 " --> pdb=" O THR A4822 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A4827 " --> pdb=" O LEU A4823 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL A4830 " --> pdb=" O ILE A4826 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N THR A4831 " --> pdb=" O LEU A4827 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ASN A4833 " --> pdb=" O SER A4829 " (cutoff:3.500A) Processing helix chain 'A' and resid 4834 through 4858 removed outlier: 3.692A pdb=" N TYR A4849 " --> pdb=" O ALA A4845 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYR A4851 " --> pdb=" O VAL A4847 " (cutoff:3.500A) Processing helix chain 'A' and resid 4878 through 4893 removed outlier: 3.619A pdb=" N GLY A4890 " --> pdb=" O HIS A4886 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL A4891 " --> pdb=" O MET A4887 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ARG A4892 " --> pdb=" O TYR A4888 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N ALA A4893 " --> pdb=" O VAL A4889 " (cutoff:3.500A) Processing helix chain 'A' and resid 4897 through 4902 removed outlier: 3.559A pdb=" N ILE A4901 " --> pdb=" O ILE A4897 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N GLU A4902 " --> pdb=" O GLY A4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 4897 through 4902' Processing helix chain 'A' and resid 4909 through 4924 removed outlier: 3.646A pdb=" N PHE A4916 " --> pdb=" O TYR A4912 " (cutoff:3.500A) Processing helix chain 'A' and resid 4928 through 4953 removed outlier: 4.406A pdb=" N ILE A4936 " --> pdb=" O ILE A4932 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE A4937 " --> pdb=" O GLN A4933 " (cutoff:3.500A) Processing helix chain 'A' and resid 4964 through 4970 removed outlier: 4.227A pdb=" N PHE A4968 " --> pdb=" O GLY A4964 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N THR A4970 " --> pdb=" O ASP A4966 " (cutoff:3.500A) Processing helix chain 'A' and resid 4973 through 4982 Processing helix chain 'A' and resid 4984 through 4998 removed outlier: 6.715A pdb=" N TYR A4988 " --> pdb=" O ASN A4984 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N MET A4989 " --> pdb=" O LEU A4985 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET A4993 " --> pdb=" O MET A4989 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR A4994 " --> pdb=" O PHE A4990 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU A4995 " --> pdb=" O PHE A4991 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE A4996 " --> pdb=" O LEU A4992 " (cutoff:3.500A) Processing helix chain 'A' and resid 5004 through 5017 removed outlier: 3.788A pdb=" N MET A5013 " --> pdb=" O TYR A5009 " (cutoff:3.500A) Processing helix chain 'A' and resid 5027 through 5033 removed outlier: 6.700A pdb=" N GLN A5031 " --> pdb=" O CYS A5027 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N TYR A5032 " --> pdb=" O PHE A5028 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 577 removed outlier: 3.818A pdb=" N ASN A 576 " --> pdb=" O GLU A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 1613 through 1618 removed outlier: 5.006A pdb=" N GLU A1616 " --> pdb=" O LEU A1613 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N THR A1617 " --> pdb=" O GLN A1614 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N ARG A1618 " --> pdb=" O VAL A1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1613 through 1618' Processing helix chain 'A' and resid 2219 through 2224 removed outlier: 4.337A pdb=" N ILE A2223 " --> pdb=" O THR A2220 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARG A2224 " --> pdb=" O LYS A2221 " (cutoff:3.500A) Processing helix chain 'A' and resid 4685 through 4690 Processing helix chain 'B' and resid 74 through 85 removed outlier: 3.504A pdb=" N THR B 85 " --> pdb=" O MET B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 254 removed outlier: 4.427A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 254' Processing helix chain 'B' and resid 308 through 313 removed outlier: 6.251A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N SER B 313 " --> pdb=" O THR B 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 308 through 313' Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.621A pdb=" N VAL B 371 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 394 through 422 removed outlier: 3.993A pdb=" N SER B 398 " --> pdb=" O GLN B 394 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 3.585A pdb=" N GLU B 453 " --> pdb=" O ILE B 449 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.772A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 497 removed outlier: 3.740A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL B 496 " --> pdb=" O ASP B 492 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N TYR B 497 " --> pdb=" O ARG B 493 " (cutoff:3.500A) Processing helix chain 'B' and resid 508 through 531 removed outlier: 3.871A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TRP B 515 " --> pdb=" O ALA B 511 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 542 removed outlier: 3.642A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N THR B 542 " --> pdb=" O ALA B 538 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 552 removed outlier: 5.487A pdb=" N ASP B 552 " --> pdb=" O VAL B 548 " (cutoff:3.500A) Processing helix chain 'B' and resid 557 through 571 removed outlier: 3.898A pdb=" N LEU B 561 " --> pdb=" O SER B 557 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 594 removed outlier: 3.641A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 3.653A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 Processing helix chain 'B' and resid 864 through 890 Processing helix chain 'B' and resid 914 through 934 Processing helix chain 'B' and resid 944 through 950 removed outlier: 3.830A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU B 950 " --> pdb=" O ALA B 946 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 4.224A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N MET B 961 " --> pdb=" O LYS B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 956 through 961' Processing helix chain 'B' and resid 978 through 1002 Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.700A pdb=" N GLY B1050 " --> pdb=" O LEU B1046 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1212 removed outlier: 3.907A pdb=" N LEU B1211 " --> pdb=" O ASP B1207 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ARG B1212 " --> pdb=" O VAL B1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1207 through 1212' Processing helix chain 'B' and resid 1217 through 1222 removed outlier: 3.847A pdb=" N GLU B1221 " --> pdb=" O CYS B1217 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N GLY B1222 " --> pdb=" O GLY B1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1217 through 1222' Processing helix chain 'B' and resid 1539 through 1544 removed outlier: 4.496A pdb=" N GLU B1543 " --> pdb=" O PHE B1539 " (cutoff:3.500A) Proline residue: B1544 - end of helix No H-bonds generated for 'chain 'B' and resid 1539 through 1544' Processing helix chain 'B' and resid 1574 through 1581 removed outlier: 4.367A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N LEU B1581 " --> pdb=" O ALA B1577 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1574 through 1581' Processing helix chain 'B' and resid 1652 through 1657 Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.716A pdb=" N PHE B1662 " --> pdb=" O ASP B1658 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA B1675 " --> pdb=" O ARG B1671 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1689 removed outlier: 4.918A pdb=" N ALA B1682 " --> pdb=" O ASN B1678 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1690 through 1700 Processing helix chain 'B' and resid 1704 through 1719 removed outlier: 6.546A pdb=" N ARG B1708 " --> pdb=" O PRO B1704 " (cutoff:3.500A) Processing helix chain 'B' and resid 1720 through 1732 removed outlier: 4.267A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 3.861A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.808A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.627A pdb=" N LEU B1807 " --> pdb=" O PRO B1803 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG B1813 " --> pdb=" O ASP B1809 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 Proline residue: B1840 - end of helix Processing helix chain 'B' and resid 1855 through 1867 removed outlier: 3.684A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU B1867 " --> pdb=" O LEU B1863 " (cutoff:3.500A) Processing helix chain 'B' and resid 1925 through 1930 removed outlier: 3.566A pdb=" N MET B1929 " --> pdb=" O GLY B1925 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LYS B1930 " --> pdb=" O LEU B1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1925 through 1930' Processing helix chain 'B' and resid 1934 through 1984 removed outlier: 3.692A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 1999 removed outlier: 3.541A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.657A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 4.102A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.749A pdb=" N SER B2099 " --> pdb=" O GLN B2095 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU B2108 " --> pdb=" O ARG B2104 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.518A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP B2129 " --> pdb=" O HIS B2125 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 Proline residue: B2139 - end of helix removed outlier: 5.537A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.525A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N MET B2153 " --> pdb=" O VAL B2149 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2188 removed outlier: 3.656A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN B2180 " --> pdb=" O ASN B2176 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER B2181 " --> pdb=" O LEU B2177 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2195 removed outlier: 3.748A pdb=" N GLN B2193 " --> pdb=" O LYS B2189 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N HIS B2194 " --> pdb=" O VAL B2190 " (cutoff:3.500A) Proline residue: B2195 - end of helix No H-bonds generated for 'chain 'B' and resid 2189 through 2195' Processing helix chain 'B' and resid 2196 through 2202 removed outlier: 4.271A pdb=" N LEU B2201 " --> pdb=" O LEU B2197 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.548A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2226 through 2244 removed outlier: 5.302A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG B2241 " --> pdb=" O CYS B2237 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE B2242 " --> pdb=" O TYR B2238 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ARG B2244 " --> pdb=" O CYS B2240 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2255 removed outlier: 4.185A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2262 removed outlier: 3.652A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2281 removed outlier: 4.166A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 6.443A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 3.613A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL B2298 " --> pdb=" O ASP B2294 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY B2304 " --> pdb=" O SER B2300 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N CYS B2305 " --> pdb=" O TYR B2301 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLY B2306 " --> pdb=" O LEU B2302 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 3.871A pdb=" N ARG B2330 " --> pdb=" O CYS B2326 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR B2331 " --> pdb=" O GLY B2327 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.532A pdb=" N ILE B2358 " --> pdb=" O VAL B2354 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2365 through 2370 removed outlier: 3.840A pdb=" N ARG B2369 " --> pdb=" O GLY B2365 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY B2370 " --> pdb=" O PRO B2366 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2365 through 2370' Processing helix chain 'B' and resid 2375 through 2390 Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 4.502A pdb=" N ALA B2437 " --> pdb=" O LEU B2433 " (cutoff:3.500A) Processing helix chain 'B' and resid 2441 through 2447 removed outlier: 4.962A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.624A pdb=" N LEU B2460 " --> pdb=" O ILE B2456 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N VAL B2461 " --> pdb=" O LEU B2457 " (cutoff:3.500A) Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2472 removed outlier: 6.900A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) Processing helix chain 'B' and resid 2490 through 2509 removed outlier: 4.354A pdb=" N PHE B2494 " --> pdb=" O MET B2490 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL B2495 " --> pdb=" O SER B2491 " (cutoff:3.500A) Proline residue: B2496 - end of helix removed outlier: 3.792A pdb=" N LYS B2499 " --> pdb=" O VAL B2495 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET B2502 " --> pdb=" O HIS B2498 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL B2503 " --> pdb=" O LYS B2499 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B2504 " --> pdb=" O ALA B2500 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE B2505 " --> pdb=" O SER B2501 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU B2506 " --> pdb=" O MET B2502 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG B2508 " --> pdb=" O LEU B2504 " (cutoff:3.500A) Processing helix chain 'B' and resid 2514 through 2533 removed outlier: 3.665A pdb=" N LEU B2518 " --> pdb=" O ASN B2514 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLY B2525 " --> pdb=" O VAL B2521 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N PHE B2526 " --> pdb=" O LEU B2522 " (cutoff:3.500A) Proline residue: B2528 - end of helix removed outlier: 6.087A pdb=" N ARG B2531 " --> pdb=" O LEU B2527 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ALA B2532 " --> pdb=" O PRO B2528 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ALA B2533 " --> pdb=" O ASP B2529 " (cutoff:3.500A) Processing helix chain 'B' and resid 2541 through 2559 removed outlier: 4.467A pdb=" N GLU B2545 " --> pdb=" O PHE B2541 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU B2548 " --> pdb=" O THR B2544 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ALA B2549 " --> pdb=" O GLU B2545 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LEU B2550 " --> pdb=" O MET B2546 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N TYR B2553 " --> pdb=" O ALA B2549 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU B2554 " --> pdb=" O LEU B2550 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N CYS B2555 " --> pdb=" O ASN B2551 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LEU B2559 " --> pdb=" O CYS B2555 " (cutoff:3.500A) Processing helix chain 'B' and resid 2567 through 2581 removed outlier: 4.068A pdb=" N GLY B2571 " --> pdb=" O PRO B2567 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET B2578 " --> pdb=" O HIS B2574 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP B2580 " --> pdb=" O ALA B2576 " (cutoff:3.500A) Processing helix chain 'B' and resid 2587 through 2605 removed outlier: 3.854A pdb=" N LYS B2597 " --> pdb=" O ARG B2593 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA B2598 " --> pdb=" O SER B2594 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE B2603 " --> pdb=" O GLN B2599 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU B2604 " --> pdb=" O ARG B2600 " (cutoff:3.500A) Processing helix chain 'B' and resid 2609 through 2620 removed outlier: 4.354A pdb=" N ARG B2615 " --> pdb=" O CYS B2611 " (cutoff:3.500A) Proline residue: B2616 - end of helix removed outlier: 3.916A pdb=" N LEU B2619 " --> pdb=" O ARG B2615 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N GLN B2620 " --> pdb=" O PRO B2616 " (cutoff:3.500A) Processing helix chain 'B' and resid 2628 through 2644 removed outlier: 5.737A pdb=" N ILE B2632 " --> pdb=" O PHE B2628 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N MET B2639 " --> pdb=" O GLU B2635 " (cutoff:3.500A) Proline residue: B2640 - end of helix removed outlier: 3.876A pdb=" N LEU B2643 " --> pdb=" O MET B2639 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU B2644 " --> pdb=" O PRO B2640 " (cutoff:3.500A) Processing helix chain 'B' and resid 2650 through 2671 removed outlier: 3.784A pdb=" N TYR B2655 " --> pdb=" O CYS B2651 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N CYS B2656 " --> pdb=" O TRP B2652 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU B2657 " --> pdb=" O LYS B2653 " (cutoff:3.500A) Proline residue: B2658 - end of helix Processing helix chain 'B' and resid 2675 through 2684 removed outlier: 4.512A pdb=" N PHE B2679 " --> pdb=" O THR B2675 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLY B2681 " --> pdb=" O LYS B2677 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ILE B2682 " --> pdb=" O LEU B2678 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N ASP B2684 " --> pdb=" O TRP B2680 " (cutoff:3.500A) Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 5.105A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ILE B2746 " --> pdb=" O THR B2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2741 through 2746' Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 3.782A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE B2755 " --> pdb=" O LEU B2751 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA B2759 " --> pdb=" O ILE B2755 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU B2760 " --> pdb=" O ASN B2756 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU B2764 " --> pdb=" O GLU B2760 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS B2765 " --> pdb=" O TYR B2761 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N TRP B2766 " --> pdb=" O THR B2762 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2806 removed outlier: 3.509A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) Processing helix chain 'B' and resid 2808 through 2818 removed outlier: 5.229A pdb=" N SER B2812 " --> pdb=" O PRO B2808 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 3.664A pdb=" N GLN B2872 " --> pdb=" O SER B2868 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2930 removed outlier: 3.650A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ALA B2923 " --> pdb=" O ASP B2919 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLN B2924 " --> pdb=" O ARG B2920 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N GLU B2925 " --> pdb=" O GLU B2921 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS B2928 " --> pdb=" O GLN B2924 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N PHE B2929 " --> pdb=" O GLU B2925 " (cutoff:3.500A) Processing helix chain 'B' and resid 2947 through 2952 removed outlier: 7.305A pdb=" N ILE B2951 " --> pdb=" O ASP B2947 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU B2952 " --> pdb=" O THR B2948 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2947 through 2952' Processing helix chain 'B' and resid 2955 through 2978 removed outlier: 4.396A pdb=" N PHE B2959 " --> pdb=" O PHE B2955 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU B2960 " --> pdb=" O ALA B2956 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN B2961 " --> pdb=" O PHE B2957 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN B2962 " --> pdb=" O GLY B2958 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU B2972 " --> pdb=" O ASP B2968 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE B2973 " --> pdb=" O ILE B2969 " (cutoff:3.500A) Processing helix chain 'B' and resid 2991 through 2998 removed outlier: 4.064A pdb=" N ILE B2995 " --> pdb=" O HIS B2991 " (cutoff:3.500A) Processing helix chain 'B' and resid 3002 through 3014 Processing helix chain 'B' and resid 3032 through 3051 removed outlier: 3.929A pdb=" N LYS B3036 " --> pdb=" O SER B3032 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU B3037 " --> pdb=" O ASN B3033 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N MET B3038 " --> pdb=" O LYS B3034 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE B3039 " --> pdb=" O GLU B3035 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ARG B3051 " --> pdb=" O ALA B3047 " (cutoff:3.500A) Processing helix chain 'B' and resid 3060 through 3075 removed outlier: 4.329A pdb=" N ASN B3066 " --> pdb=" O PRO B3062 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N CYS B3067 " --> pdb=" O ALA B3063 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU B3068 " --> pdb=" O VAL B3064 " (cutoff:3.500A) Processing helix chain 'B' and resid 3086 through 3107 removed outlier: 4.393A pdb=" N PHE B3096 " --> pdb=" O LEU B3092 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE B3103 " --> pdb=" O ALA B3099 " (cutoff:3.500A) Processing helix chain 'B' and resid 3125 through 3151 removed outlier: 4.492A pdb=" N LEU B3129 " --> pdb=" O VAL B3125 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N THR B3130 " --> pdb=" O GLY B3126 " (cutoff:3.500A) Proline residue: B3138 - end of helix removed outlier: 3.778A pdb=" N THR B3141 " --> pdb=" O LEU B3137 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N THR B3142 " --> pdb=" O PRO B3138 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS B3150 " --> pdb=" O HIS B3146 " (cutoff:3.500A) Processing helix chain 'B' and resid 3159 through 3177 removed outlier: 6.528A pdb=" N VAL B3163 " --> pdb=" O ASP B3159 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR B3168 " --> pdb=" O SER B3164 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N TYR B3173 " --> pdb=" O LEU B3169 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N SER B3174 " --> pdb=" O CYS B3170 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU B3175 " --> pdb=" O SER B3171 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLY B3176 " --> pdb=" O ILE B3172 " (cutoff:3.500A) Processing helix chain 'B' and resid 3186 through 3201 removed outlier: 3.785A pdb=" N LEU B3197 " --> pdb=" O CYS B3193 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA B3198 " --> pdb=" O LEU B3194 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA B3199 " --> pdb=" O ALA B3195 " (cutoff:3.500A) Processing helix chain 'B' and resid 3207 through 3215 removed outlier: 4.664A pdb=" N ALA B3215 " --> pdb=" O ASN B3211 " (cutoff:3.500A) Processing helix chain 'B' and resid 3218 through 3223 removed outlier: 4.239A pdb=" N LYS B3222 " --> pdb=" O VAL B3218 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N SER B3223 " --> pdb=" O TYR B3219 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3218 through 3223' Processing helix chain 'B' and resid 3235 through 3241 removed outlier: 3.581A pdb=" N MET B3239 " --> pdb=" O SER B3235 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N CYS B3240 " --> pdb=" O VAL B3236 " (cutoff:3.500A) Proline residue: B3241 - end of helix No H-bonds generated for 'chain 'B' and resid 3235 through 3241' Processing helix chain 'B' and resid 3245 through 3260 removed outlier: 3.988A pdb=" N GLU B3258 " --> pdb=" O GLY B3254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER B3259 " --> pdb=" O GLY B3255 " (cutoff:3.500A) Processing helix chain 'B' and resid 3267 through 3288 removed outlier: 4.392A pdb=" N GLU B3271 " --> pdb=" O PRO B3267 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE B3272 " --> pdb=" O HIS B3268 " (cutoff:3.500A) Proline residue: B3275 - end of helix removed outlier: 3.504A pdb=" N CYS B3278 " --> pdb=" O LEU B3274 " (cutoff:3.500A) Proline residue: B3282 - end of helix removed outlier: 4.547A pdb=" N GLU B3286 " --> pdb=" O PRO B3282 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ARG B3287 " --> pdb=" O ARG B3283 " (cutoff:3.500A) Processing helix chain 'B' and resid 3308 through 3327 removed outlier: 4.245A pdb=" N LEU B3327 " --> pdb=" O ILE B3323 " (cutoff:3.500A) Processing helix chain 'B' and resid 3334 through 3349 removed outlier: 3.727A pdb=" N LEU B3338 " --> pdb=" O TRP B3334 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLN B3343 " --> pdb=" O ALA B3339 " (cutoff:3.500A) Proline residue: B3344 - end of helix removed outlier: 3.765A pdb=" N SER B3347 " --> pdb=" O GLN B3343 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG B3348 " --> pdb=" O PRO B3344 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA B3349 " --> pdb=" O ILE B3345 " (cutoff:3.500A) Processing helix chain 'B' and resid 3351 through 3372 removed outlier: 4.361A pdb=" N HIS B3355 " --> pdb=" O PRO B3351 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE B3358 " --> pdb=" O LEU B3354 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ILE B3359 " --> pdb=" O HIS B3355 " (cutoff:3.500A) Proline residue: B3360 - end of helix removed outlier: 3.679A pdb=" N GLY B3370 " --> pdb=" O ARG B3366 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N LYS B3371 " --> pdb=" O LYS B3367 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N VAL B3372 " --> pdb=" O ARG B3368 " (cutoff:3.500A) Processing helix chain 'B' and resid 3374 through 3381 removed outlier: 4.056A pdb=" N GLN B3378 " --> pdb=" O ALA B3374 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU B3379 " --> pdb=" O GLU B3375 " (cutoff:3.500A) Processing helix chain 'B' and resid 3388 through 3420 removed outlier: 3.988A pdb=" N VAL B3400 " --> pdb=" O ASP B3396 " (cutoff:3.500A) Proline residue: B3410 - end of helix removed outlier: 3.800A pdb=" N ARG B3414 " --> pdb=" O PRO B3410 " (cutoff:3.500A) Processing helix chain 'B' and resid 3421 through 3427 Proline residue: B3427 - end of helix Processing helix chain 'B' and resid 3428 through 3448 removed outlier: 3.740A pdb=" N LYS B3447 " --> pdb=" O ILE B3443 " (cutoff:3.500A) Processing helix chain 'B' and resid 3449 through 3463 removed outlier: 3.758A pdb=" N PHE B3458 " --> pdb=" O GLU B3454 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL B3460 " --> pdb=" O GLN B3456 " (cutoff:3.500A) Processing helix chain 'B' and resid 3508 through 3526 removed outlier: 3.668A pdb=" N ALA B3512 " --> pdb=" O SER B3508 " (cutoff:3.500A) Proline residue: B3519 - end of helix removed outlier: 3.645A pdb=" N CYS B3525 " --> pdb=" O GLY B3521 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N ALA B3526 " --> pdb=" O LEU B3522 " (cutoff:3.500A) Processing helix chain 'B' and resid 3527 through 3543 removed outlier: 4.818A pdb=" N ASP B3531 " --> pdb=" O PRO B3527 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU B3532 " --> pdb=" O THR B3528 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA B3541 " --> pdb=" O LYS B3537 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU B3542 " --> pdb=" O THR B3538 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS B3543 " --> pdb=" O ARG B3539 " (cutoff:3.500A) Processing helix chain 'B' and resid 3545 through 3557 removed outlier: 3.858A pdb=" N ASN B3556 " --> pdb=" O PHE B3552 " (cutoff:3.500A) Processing helix chain 'B' and resid 3562 through 3567 removed outlier: 3.901A pdb=" N SER B3566 " --> pdb=" O LYS B3562 " (cutoff:3.500A) Proline residue: B3567 - end of helix No H-bonds generated for 'chain 'B' and resid 3562 through 3567' Processing helix chain 'B' and resid 3568 through 3579 removed outlier: 3.782A pdb=" N GLN B3572 " --> pdb=" O SER B3568 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET B3573 " --> pdb=" O LEU B3569 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU B3575 " --> pdb=" O TRP B3571 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR B3576 " --> pdb=" O GLN B3572 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY B3578 " --> pdb=" O ALA B3574 " (cutoff:3.500A) Processing helix chain 'B' and resid 3588 through 3611 removed outlier: 4.070A pdb=" N ALA B3601 " --> pdb=" O GLN B3597 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N HIS B3611 " --> pdb=" O GLU B3607 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3661 removed outlier: 3.807A pdb=" N CYS B3650 " --> pdb=" O THR B3646 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN B3651 " --> pdb=" O HIS B3647 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3669 through 3681 removed outlier: 3.565A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3711 removed outlier: 3.625A pdb=" N PHE B3705 " --> pdb=" O LEU B3701 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3735 removed outlier: 3.895A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3771 removed outlier: 4.043A pdb=" N ARG B3762 " --> pdb=" O MET B3758 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU B3763 " --> pdb=" O GLU B3759 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU B3764 " --> pdb=" O LYS B3760 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) Processing helix chain 'B' and resid 3775 through 3787 removed outlier: 4.122A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET B3782 " --> pdb=" O MET B3778 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER B3784 " --> pdb=" O LEU B3780 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 3.716A pdb=" N SER B3795 " --> pdb=" O GLY B3791 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN B3806 " --> pdb=" O ILE B3802 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.571A pdb=" N LYS B3824 " --> pdb=" O LEU B3820 " (cutoff:3.500A) Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.825A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR B3838 " --> pdb=" O ALA B3834 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 4.505A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3863 through 3869 removed outlier: 5.157A pdb=" N ASN B3867 " --> pdb=" O GLY B3863 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3863 through 3869' Processing helix chain 'B' and resid 3870 through 3875 removed outlier: 4.528A pdb=" N VAL B3874 " --> pdb=" O ASN B3870 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N MET B3875 " --> pdb=" O GLY B3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3870 through 3875' Processing helix chain 'B' and resid 3877 through 3893 removed outlier: 4.089A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 6.518A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.551A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL B3920 " --> pdb=" O ILE B3916 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.853A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 3.628A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.666A pdb=" N ALA B3997 " --> pdb=" O LEU B3993 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N MET B3999 " --> pdb=" O VAL B3995 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.511A pdb=" N ASP B4022 " --> pdb=" O ASP B4018 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.440A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4075 removed outlier: 5.299A pdb=" N MET B4057 " --> pdb=" O SER B4053 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU B4059 " --> pdb=" O VAL B4055 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N PHE B4062 " --> pdb=" O ILE B4058 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N GLY B4073 " --> pdb=" O LYS B4069 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER B4074 " --> pdb=" O ASP B4070 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLU B4075 " --> pdb=" O ILE B4071 " (cutoff:3.500A) Processing helix chain 'B' and resid 4095 through 4101 removed outlier: 3.789A pdb=" N SER B4099 " --> pdb=" O LYS B4095 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4095 through 4101' Processing helix chain 'B' and resid 4105 through 4115 removed outlier: 4.382A pdb=" N GLN B4109 " --> pdb=" O GLY B4105 " (cutoff:3.500A) Processing helix chain 'B' and resid 4125 through 4136 removed outlier: 4.015A pdb=" N ALA B4129 " --> pdb=" O PHE B4125 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG B4131 " --> pdb=" O GLU B4127 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix No H-bonds generated for 'chain 'B' and resid 4125 through 4136' Processing helix chain 'B' and resid 4137 through 4155 Proline residue: B4155 - end of helix Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.523A pdb=" N ASN B4162 " --> pdb=" O PRO B4158 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU B4164 " --> pdb=" O LEU B4160 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU B4166 " --> pdb=" O ASN B4162 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4179 Proline residue: B4176 - end of helix removed outlier: 5.464A pdb=" N GLY B4179 " --> pdb=" O ARG B4175 " (cutoff:3.500A) Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.659A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4224 removed outlier: 3.528A pdb=" N ARG B4215 " --> pdb=" O LYS B4211 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) Processing helix chain 'B' and resid 4229 through 4252 removed outlier: 4.683A pdb=" N LEU B4233 " --> pdb=" O GLU B4229 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N PHE B4234 " --> pdb=" O LYS B4230 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4540 through 4559 removed outlier: 4.018A pdb=" N GLU B4545 " --> pdb=" O TRP B4541 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLN B4547 " --> pdb=" O GLU B4543 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4579 removed outlier: 3.827A pdb=" N LEU B4567 " --> pdb=" O ARG B4563 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE B4568 " --> pdb=" O PHE B4564 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4684 removed outlier: 3.758A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix Processing helix chain 'B' and resid 4696 through 4709 removed outlier: 3.604A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N THR B4708 " --> pdb=" O LEU B4704 " (cutoff:3.500A) Proline residue: B4709 - end of helix Processing helix chain 'B' and resid 4719 through 4729 removed outlier: 3.993A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP B4726 " --> pdb=" O ARG B4722 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 Processing helix chain 'B' and resid 4745 through 4752 removed outlier: 4.123A pdb=" N ILE B4750 " --> pdb=" O ALA B4746 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) Processing helix chain 'B' and resid 4765 through 4770 removed outlier: 4.643A pdb=" N MET B4769 " --> pdb=" O LEU B4765 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4786 removed outlier: 3.557A pdb=" N ASP B4786 " --> pdb=" O VAL B4782 " (cutoff:3.500A) Processing helix chain 'B' and resid 4787 through 4804 removed outlier: 3.506A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) Processing helix chain 'B' and resid 4808 through 4817 removed outlier: 4.614A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) Processing helix chain 'B' and resid 4820 through 4833 removed outlier: 3.666A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU B4827 " --> pdb=" O LEU B4823 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N THR B4831 " --> pdb=" O LEU B4827 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4834 through 4858 removed outlier: 3.692A pdb=" N TYR B4849 " --> pdb=" O ALA B4845 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR B4851 " --> pdb=" O VAL B4847 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 3.620A pdb=" N GLY B4890 " --> pdb=" O HIS B4886 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ALA B4893 " --> pdb=" O VAL B4889 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 3.559A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N GLU B4902 " --> pdb=" O GLY B4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4897 through 4902' Processing helix chain 'B' and resid 4909 through 4924 removed outlier: 3.646A pdb=" N PHE B4916 " --> pdb=" O TYR B4912 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4953 removed outlier: 4.405A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 4.228A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4982 Processing helix chain 'B' and resid 4984 through 4998 removed outlier: 6.716A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N MET B4989 " --> pdb=" O LEU B4985 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET B4993 " --> pdb=" O MET B4989 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR B4994 " --> pdb=" O PHE B4990 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU B4995 " --> pdb=" O PHE B4991 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE B4996 " --> pdb=" O LEU B4992 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 3.789A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 6.700A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N TYR B5032 " --> pdb=" O PHE B5028 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 577 removed outlier: 3.818A pdb=" N ASN B 576 " --> pdb=" O GLU B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 1613 through 1618 removed outlier: 5.007A pdb=" N GLU B1616 " --> pdb=" O LEU B1613 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N THR B1617 " --> pdb=" O GLN B1614 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ARG B1618 " --> pdb=" O VAL B1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1613 through 1618' Processing helix chain 'B' and resid 2219 through 2224 removed outlier: 4.337A pdb=" N ILE B2223 " --> pdb=" O THR B2220 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG B2224 " --> pdb=" O LYS B2221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4685 through 4690 Processing helix chain 'C' and resid 74 through 85 removed outlier: 3.505A pdb=" N THR C 85 " --> pdb=" O MET C 81 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 254 removed outlier: 4.427A pdb=" N CYS C 253 " --> pdb=" O GLY C 249 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N THR C 254 " --> pdb=" O GLY C 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 249 through 254' Processing helix chain 'C' and resid 308 through 313 removed outlier: 6.251A pdb=" N THR C 312 " --> pdb=" O HIS C 308 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N SER C 313 " --> pdb=" O THR C 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 308 through 313' Processing helix chain 'C' and resid 364 through 371 removed outlier: 3.621A pdb=" N VAL C 371 " --> pdb=" O LEU C 367 " (cutoff:3.500A) Processing helix chain 'C' and resid 394 through 422 removed outlier: 3.993A pdb=" N SER C 398 " --> pdb=" O GLN C 394 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN C 399 " --> pdb=" O GLN C 395 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE C 421 " --> pdb=" O GLY C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 437 through 453 removed outlier: 3.585A pdb=" N GLU C 453 " --> pdb=" O ILE C 449 " (cutoff:3.500A) Processing helix chain 'C' and resid 460 through 482 removed outlier: 3.771A pdb=" N GLU C 481 " --> pdb=" O LEU C 477 " (cutoff:3.500A) Processing helix chain 'C' and resid 483 through 497 removed outlier: 3.741A pdb=" N VAL C 487 " --> pdb=" O MET C 483 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL C 496 " --> pdb=" O ASP C 492 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N TYR C 497 " --> pdb=" O ARG C 493 " (cutoff:3.500A) Processing helix chain 'C' and resid 508 through 531 removed outlier: 3.871A pdb=" N ALA C 512 " --> pdb=" O GLY C 508 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N GLU C 513 " --> pdb=" O GLU C 509 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N SER C 514 " --> pdb=" O GLU C 510 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TRP C 515 " --> pdb=" O ALA C 511 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LYS C 516 " --> pdb=" O ALA C 512 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLU C 517 " --> pdb=" O GLU C 513 " (cutoff:3.500A) Processing helix chain 'C' and resid 533 through 542 removed outlier: 3.642A pdb=" N CYS C 537 " --> pdb=" O ASN C 533 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N THR C 542 " --> pdb=" O ALA C 538 " (cutoff:3.500A) Processing helix chain 'C' and resid 543 through 552 removed outlier: 5.487A pdb=" N ASP C 552 " --> pdb=" O VAL C 548 " (cutoff:3.500A) Processing helix chain 'C' and resid 557 through 571 removed outlier: 3.897A pdb=" N LEU C 561 " --> pdb=" O SER C 557 " (cutoff:3.500A) Processing helix chain 'C' and resid 579 through 594 removed outlier: 3.641A pdb=" N ILE C 583 " --> pdb=" O GLN C 579 " (cutoff:3.500A) Processing helix chain 'C' and resid 596 through 609 removed outlier: 3.653A pdb=" N LEU C 600 " --> pdb=" O ASN C 596 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL C 608 " --> pdb=" O CYS C 604 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N CYS C 609 " --> pdb=" O SER C 605 " (cutoff:3.500A) Processing helix chain 'C' and resid 614 through 625 Processing helix chain 'C' and resid 864 through 890 Processing helix chain 'C' and resid 914 through 934 Processing helix chain 'C' and resid 944 through 950 removed outlier: 3.830A pdb=" N ASP C 948 " --> pdb=" O GLU C 944 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU C 950 " --> pdb=" O ALA C 946 " (cutoff:3.500A) Processing helix chain 'C' and resid 956 through 961 removed outlier: 4.223A pdb=" N MET C 960 " --> pdb=" O PRO C 956 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N MET C 961 " --> pdb=" O LYS C 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 956 through 961' Processing helix chain 'C' and resid 978 through 1002 Processing helix chain 'C' and resid 1028 through 1050 removed outlier: 3.701A pdb=" N GLY C1050 " --> pdb=" O LEU C1046 " (cutoff:3.500A) Processing helix chain 'C' and resid 1207 through 1212 removed outlier: 3.907A pdb=" N LEU C1211 " --> pdb=" O ASP C1207 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ARG C1212 " --> pdb=" O VAL C1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1207 through 1212' Processing helix chain 'C' and resid 1217 through 1222 removed outlier: 3.847A pdb=" N GLU C1221 " --> pdb=" O CYS C1217 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLY C1222 " --> pdb=" O GLY C1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1217 through 1222' Processing helix chain 'C' and resid 1539 through 1544 removed outlier: 4.496A pdb=" N GLU C1543 " --> pdb=" O PHE C1539 " (cutoff:3.500A) Proline residue: C1544 - end of helix No H-bonds generated for 'chain 'C' and resid 1539 through 1544' Processing helix chain 'C' and resid 1574 through 1581 removed outlier: 4.368A pdb=" N ALA C1578 " --> pdb=" O PRO C1574 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET C1579 " --> pdb=" O LEU C1575 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHE C1580 " --> pdb=" O SER C1576 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N LEU C1581 " --> pdb=" O ALA C1577 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1574 through 1581' Processing helix chain 'C' and resid 1652 through 1657 Processing helix chain 'C' and resid 1658 through 1675 removed outlier: 3.717A pdb=" N PHE C1662 " --> pdb=" O ASP C1658 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA C1675 " --> pdb=" O ARG C1671 " (cutoff:3.500A) Processing helix chain 'C' and resid 1678 through 1689 removed outlier: 4.918A pdb=" N ALA C1682 " --> pdb=" O ASN C1678 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER C1687 " --> pdb=" O HIS C1683 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N HIS C1688 " --> pdb=" O ALA C1684 " (cutoff:3.500A) Processing helix chain 'C' and resid 1690 through 1700 Processing helix chain 'C' and resid 1704 through 1719 removed outlier: 6.546A pdb=" N ARG C1708 " --> pdb=" O PRO C1704 " (cutoff:3.500A) Processing helix chain 'C' and resid 1720 through 1732 removed outlier: 4.266A pdb=" N SER C1732 " --> pdb=" O ARG C1728 " (cutoff:3.500A) Processing helix chain 'C' and resid 1739 through 1745 removed outlier: 3.861A pdb=" N ILE C1745 " --> pdb=" O GLU C1741 " (cutoff:3.500A) Processing helix chain 'C' and resid 1754 through 1759 removed outlier: 3.808A pdb=" N ARG C1759 " --> pdb=" O GLY C1755 " (cutoff:3.500A) Processing helix chain 'C' and resid 1803 through 1825 removed outlier: 3.626A pdb=" N LEU C1807 " --> pdb=" O PRO C1803 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG C1813 " --> pdb=" O ASP C1809 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU C1815 " --> pdb=" O ALA C1811 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY C1816 " --> pdb=" O LEU C1812 " (cutoff:3.500A) Processing helix chain 'C' and resid 1833 through 1852 Proline residue: C1840 - end of helix Processing helix chain 'C' and resid 1855 through 1867 removed outlier: 3.684A pdb=" N MET C1865 " --> pdb=" O GLN C1861 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE C1866 " --> pdb=" O ILE C1862 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU C1867 " --> pdb=" O LEU C1863 " (cutoff:3.500A) Processing helix chain 'C' and resid 1925 through 1930 removed outlier: 3.566A pdb=" N MET C1929 " --> pdb=" O GLY C1925 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N LYS C1930 " --> pdb=" O LEU C1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1925 through 1930' Processing helix chain 'C' and resid 1934 through 1984 removed outlier: 3.692A pdb=" N GLN C1938 " --> pdb=" O SER C1934 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG C1964 " --> pdb=" O ALA C1960 " (cutoff:3.500A) Processing helix chain 'C' and resid 1987 through 1999 removed outlier: 3.541A pdb=" N PHE C1998 " --> pdb=" O ARG C1994 " (cutoff:3.500A) Processing helix chain 'C' and resid 2001 through 2015 removed outlier: 3.657A pdb=" N LYS C2013 " --> pdb=" O LEU C2009 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU C2015 " --> pdb=" O HIS C2011 " (cutoff:3.500A) Processing helix chain 'C' and resid 2024 through 2043 removed outlier: 4.102A pdb=" N ARG C2028 " --> pdb=" O PRO C2024 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP C2030 " --> pdb=" O ASP C2026 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N GLY C2043 " --> pdb=" O LEU C2039 " (cutoff:3.500A) Processing helix chain 'C' and resid 2093 through 2109 removed outlier: 3.749A pdb=" N SER C2099 " --> pdb=" O GLN C2095 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU C2108 " --> pdb=" O ARG C2104 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ASP C2109 " --> pdb=" O TRP C2105 " (cutoff:3.500A) Processing helix chain 'C' and resid 2113 through 2130 removed outlier: 3.518A pdb=" N ARG C2126 " --> pdb=" O SER C2122 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN C2127 " --> pdb=" O LEU C2123 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N TYR C2128 " --> pdb=" O LEU C2124 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP C2129 " --> pdb=" O HIS C2125 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY C2130 " --> pdb=" O ARG C2126 " (cutoff:3.500A) Processing helix chain 'C' and resid 2131 through 2142 Proline residue: C2139 - end of helix removed outlier: 5.537A pdb=" N TYR C2142 " --> pdb=" O LEU C2138 " (cutoff:3.500A) Processing helix chain 'C' and resid 2148 through 2169 removed outlier: 3.525A pdb=" N THR C2152 " --> pdb=" O SER C2148 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N MET C2153 " --> pdb=" O VAL C2149 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER C2154 " --> pdb=" O GLU C2150 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ILE C2167 " --> pdb=" O ARG C2163 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL C2168 " --> pdb=" O SER C2164 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N GLN C2169 " --> pdb=" O LEU C2165 " (cutoff:3.500A) Processing helix chain 'C' and resid 2171 through 2188 removed outlier: 3.656A pdb=" N ASN C2176 " --> pdb=" O PRO C2172 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLN C2180 " --> pdb=" O ASN C2176 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER C2181 " --> pdb=" O LEU C2177 " (cutoff:3.500A) Processing helix chain 'C' and resid 2189 through 2195 removed outlier: 3.749A pdb=" N GLN C2193 " --> pdb=" O LYS C2189 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N HIS C2194 " --> pdb=" O VAL C2190 " (cutoff:3.500A) Proline residue: C2195 - end of helix No H-bonds generated for 'chain 'C' and resid 2189 through 2195' Processing helix chain 'C' and resid 2196 through 2202 removed outlier: 4.271A pdb=" N LEU C2201 " --> pdb=" O LEU C2197 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLY C2202 " --> pdb=" O MET C2198 " (cutoff:3.500A) Processing helix chain 'C' and resid 2203 through 2216 removed outlier: 3.549A pdb=" N ASN C2213 " --> pdb=" O GLU C2209 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL C2214 " --> pdb=" O VAL C2210 " (cutoff:3.500A) Processing helix chain 'C' and resid 2226 through 2244 removed outlier: 5.302A pdb=" N THR C2230 " --> pdb=" O PRO C2226 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG C2241 " --> pdb=" O CYS C2237 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE C2242 " --> pdb=" O TYR C2238 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER C2243 " --> pdb=" O PHE C2239 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ARG C2244 " --> pdb=" O CYS C2240 " (cutoff:3.500A) Processing helix chain 'C' and resid 2245 through 2255 removed outlier: 4.185A pdb=" N ASP C2252 " --> pdb=" O ARG C2248 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N HIS C2253 " --> pdb=" O SER C2249 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU C2254 " --> pdb=" O MET C2250 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N SER C2255 " --> pdb=" O PHE C2251 " (cutoff:3.500A) Processing helix chain 'C' and resid 2256 through 2262 removed outlier: 3.652A pdb=" N ASN C2260 " --> pdb=" O TYR C2256 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N GLY C2262 " --> pdb=" O LEU C2258 " (cutoff:3.500A) Processing helix chain 'C' and resid 2271 through 2281 removed outlier: 4.166A pdb=" N VAL C2280 " --> pdb=" O ALA C2276 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE C2281 " --> pdb=" O ALA C2277 " (cutoff:3.500A) Processing helix chain 'C' and resid 2283 through 2290 removed outlier: 6.443A pdb=" N ALA C2287 " --> pdb=" O ASN C2283 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N LEU C2288 " --> pdb=" O ASN C2284 " (cutoff:3.500A) Processing helix chain 'C' and resid 2291 through 2308 removed outlier: 3.613A pdb=" N LEU C2295 " --> pdb=" O GLN C2291 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LYS C2297 " --> pdb=" O GLN C2293 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL C2298 " --> pdb=" O ASP C2294 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL C2299 " --> pdb=" O LEU C2295 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY C2304 " --> pdb=" O SER C2300 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N CYS C2305 " --> pdb=" O TYR C2301 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLY C2306 " --> pdb=" O LEU C2302 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU C2307 " --> pdb=" O ALA C2303 " (cutoff:3.500A) Processing helix chain 'C' and resid 2310 through 2317 Processing helix chain 'C' and resid 2324 through 2340 removed outlier: 3.871A pdb=" N ARG C2330 " --> pdb=" O CYS C2326 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR C2331 " --> pdb=" O GLY C2327 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N VAL C2339 " --> pdb=" O LEU C2335 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N PHE C2340 " --> pdb=" O ARG C2336 " (cutoff:3.500A) Processing helix chain 'C' and resid 2346 through 2361 removed outlier: 3.532A pdb=" N ILE C2358 " --> pdb=" O VAL C2354 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ARG C2359 " --> pdb=" O ARG C2355 " (cutoff:3.500A) Proline residue: C2361 - end of helix Processing helix chain 'C' and resid 2365 through 2370 removed outlier: 3.840A pdb=" N ARG C2369 " --> pdb=" O GLY C2365 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY C2370 " --> pdb=" O PRO C2366 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2365 through 2370' Processing helix chain 'C' and resid 2375 through 2390 Proline residue: C2390 - end of helix Processing helix chain 'C' and resid 2417 through 2437 removed outlier: 4.501A pdb=" N ALA C2437 " --> pdb=" O LEU C2433 " (cutoff:3.500A) Processing helix chain 'C' and resid 2441 through 2447 removed outlier: 4.963A pdb=" N GLY C2446 " --> pdb=" O LEU C2442 " (cutoff:3.500A) Processing helix chain 'C' and resid 2448 through 2462 removed outlier: 3.623A pdb=" N LEU C2460 " --> pdb=" O ILE C2456 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL C2461 " --> pdb=" O LEU C2457 " (cutoff:3.500A) Proline residue: C2462 - end of helix Processing helix chain 'C' and resid 2463 through 2472 removed outlier: 6.901A pdb=" N VAL C2467 " --> pdb=" O LEU C2463 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLY C2468 " --> pdb=" O ASP C2464 " (cutoff:3.500A) Processing helix chain 'C' and resid 2490 through 2509 removed outlier: 4.354A pdb=" N PHE C2494 " --> pdb=" O MET C2490 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL C2495 " --> pdb=" O SER C2491 " (cutoff:3.500A) Proline residue: C2496 - end of helix removed outlier: 3.793A pdb=" N LYS C2499 " --> pdb=" O VAL C2495 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET C2502 " --> pdb=" O HIS C2498 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL C2503 " --> pdb=" O LYS C2499 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU C2504 " --> pdb=" O ALA C2500 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE C2505 " --> pdb=" O SER C2501 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU C2506 " --> pdb=" O MET C2502 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG C2508 " --> pdb=" O LEU C2504 " (cutoff:3.500A) Processing helix chain 'C' and resid 2514 through 2533 removed outlier: 3.666A pdb=" N LEU C2518 " --> pdb=" O ASN C2514 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLY C2525 " --> pdb=" O VAL C2521 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE C2526 " --> pdb=" O LEU C2522 " (cutoff:3.500A) Proline residue: C2528 - end of helix removed outlier: 6.087A pdb=" N ARG C2531 " --> pdb=" O LEU C2527 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ALA C2532 " --> pdb=" O PRO C2528 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ALA C2533 " --> pdb=" O ASP C2529 " (cutoff:3.500A) Processing helix chain 'C' and resid 2541 through 2559 removed outlier: 4.467A pdb=" N GLU C2545 " --> pdb=" O PHE C2541 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU C2548 " --> pdb=" O THR C2544 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA C2549 " --> pdb=" O GLU C2545 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEU C2550 " --> pdb=" O MET C2546 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N TYR C2553 " --> pdb=" O ALA C2549 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU C2554 " --> pdb=" O LEU C2550 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N CYS C2555 " --> pdb=" O ASN C2551 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LEU C2559 " --> pdb=" O CYS C2555 " (cutoff:3.500A) Processing helix chain 'C' and resid 2567 through 2581 removed outlier: 4.068A pdb=" N GLY C2571 " --> pdb=" O PRO C2567 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N MET C2578 " --> pdb=" O HIS C2574 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP C2580 " --> pdb=" O ALA C2576 " (cutoff:3.500A) Processing helix chain 'C' and resid 2587 through 2605 removed outlier: 3.854A pdb=" N LYS C2597 " --> pdb=" O ARG C2593 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA C2598 " --> pdb=" O SER C2594 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE C2603 " --> pdb=" O GLN C2599 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU C2604 " --> pdb=" O ARG C2600 " (cutoff:3.500A) Processing helix chain 'C' and resid 2609 through 2620 removed outlier: 4.354A pdb=" N ARG C2615 " --> pdb=" O CYS C2611 " (cutoff:3.500A) Proline residue: C2616 - end of helix removed outlier: 3.915A pdb=" N LEU C2619 " --> pdb=" O ARG C2615 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N GLN C2620 " --> pdb=" O PRO C2616 " (cutoff:3.500A) Processing helix chain 'C' and resid 2628 through 2644 removed outlier: 5.737A pdb=" N ILE C2632 " --> pdb=" O PHE C2628 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N MET C2639 " --> pdb=" O GLU C2635 " (cutoff:3.500A) Proline residue: C2640 - end of helix removed outlier: 3.876A pdb=" N LEU C2643 " --> pdb=" O MET C2639 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU C2644 " --> pdb=" O PRO C2640 " (cutoff:3.500A) Processing helix chain 'C' and resid 2650 through 2671 removed outlier: 3.784A pdb=" N TYR C2655 " --> pdb=" O CYS C2651 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS C2656 " --> pdb=" O TRP C2652 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU C2657 " --> pdb=" O LYS C2653 " (cutoff:3.500A) Proline residue: C2658 - end of helix Processing helix chain 'C' and resid 2675 through 2684 removed outlier: 4.511A pdb=" N PHE C2679 " --> pdb=" O THR C2675 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLY C2681 " --> pdb=" O LYS C2677 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ILE C2682 " --> pdb=" O LEU C2678 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N ASP C2684 " --> pdb=" O TRP C2680 " (cutoff:3.500A) Processing helix chain 'C' and resid 2741 through 2746 removed outlier: 5.104A pdb=" N VAL C2745 " --> pdb=" O GLU C2741 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE C2746 " --> pdb=" O THR C2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2741 through 2746' Processing helix chain 'C' and resid 2748 through 2774 removed outlier: 3.782A pdb=" N SER C2753 " --> pdb=" O GLU C2749 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N PHE C2754 " --> pdb=" O LYS C2750 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE C2755 " --> pdb=" O LEU C2751 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA C2759 " --> pdb=" O ILE C2755 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU C2760 " --> pdb=" O ASN C2756 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N HIS C2763 " --> pdb=" O ALA C2759 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU C2764 " --> pdb=" O GLU C2760 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS C2765 " --> pdb=" O TYR C2761 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N TRP C2766 " --> pdb=" O THR C2762 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE C2768 " --> pdb=" O GLU C2764 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP C2769 " --> pdb=" O LYS C2765 " (cutoff:3.500A) Processing helix chain 'C' and resid 2798 through 2806 removed outlier: 3.509A pdb=" N GLU C2803 " --> pdb=" O GLU C2799 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE C2804 " --> pdb=" O LYS C2800 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR C2805 " --> pdb=" O ASP C2801 " (cutoff:3.500A) Processing helix chain 'C' and resid 2808 through 2818 removed outlier: 5.229A pdb=" N SER C2812 " --> pdb=" O PRO C2808 " (cutoff:3.500A) Processing helix chain 'C' and resid 2868 through 2898 removed outlier: 3.665A pdb=" N GLN C2872 " --> pdb=" O SER C2868 " (cutoff:3.500A) Processing helix chain 'C' and resid 2912 through 2930 removed outlier: 3.649A pdb=" N ASP C2919 " --> pdb=" O GLU C2915 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ARG C2920 " --> pdb=" O LYS C2916 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ALA C2923 " --> pdb=" O ASP C2919 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLN C2924 " --> pdb=" O ARG C2920 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU C2925 " --> pdb=" O GLU C2921 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU C2926 " --> pdb=" O LYS C2922 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS C2928 " --> pdb=" O GLN C2924 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N PHE C2929 " --> pdb=" O GLU C2925 " (cutoff:3.500A) Processing helix chain 'C' and resid 2947 through 2952 removed outlier: 7.305A pdb=" N ILE C2951 " --> pdb=" O ASP C2947 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU C2952 " --> pdb=" O THR C2948 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 2947 through 2952' Processing helix chain 'C' and resid 2955 through 2978 removed outlier: 4.396A pdb=" N PHE C2959 " --> pdb=" O PHE C2955 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU C2960 " --> pdb=" O ALA C2956 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN C2961 " --> pdb=" O PHE C2957 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN C2962 " --> pdb=" O GLY C2958 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU C2972 " --> pdb=" O ASP C2968 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE C2973 " --> pdb=" O ILE C2969 " (cutoff:3.500A) Processing helix chain 'C' and resid 2991 through 2998 removed outlier: 4.064A pdb=" N ILE C2995 " --> pdb=" O HIS C2991 " (cutoff:3.500A) Processing helix chain 'C' and resid 3002 through 3014 Processing helix chain 'C' and resid 3032 through 3051 removed outlier: 3.928A pdb=" N LYS C3036 " --> pdb=" O SER C3032 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU C3037 " --> pdb=" O ASN C3033 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N MET C3038 " --> pdb=" O LYS C3034 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE C3039 " --> pdb=" O GLU C3035 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ARG C3051 " --> pdb=" O ALA C3047 " (cutoff:3.500A) Processing helix chain 'C' and resid 3060 through 3075 removed outlier: 4.329A pdb=" N ASN C3066 " --> pdb=" O PRO C3062 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N CYS C3067 " --> pdb=" O ALA C3063 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU C3068 " --> pdb=" O VAL C3064 " (cutoff:3.500A) Processing helix chain 'C' and resid 3086 through 3107 removed outlier: 4.393A pdb=" N PHE C3096 " --> pdb=" O LEU C3092 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE C3103 " --> pdb=" O ALA C3099 " (cutoff:3.500A) Processing helix chain 'C' and resid 3125 through 3151 removed outlier: 4.491A pdb=" N LEU C3129 " --> pdb=" O VAL C3125 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N THR C3130 " --> pdb=" O GLY C3126 " (cutoff:3.500A) Proline residue: C3138 - end of helix removed outlier: 3.777A pdb=" N THR C3141 " --> pdb=" O LEU C3137 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N THR C3142 " --> pdb=" O PRO C3138 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS C3150 " --> pdb=" O HIS C3146 " (cutoff:3.500A) Processing helix chain 'C' and resid 3159 through 3177 removed outlier: 6.528A pdb=" N VAL C3163 " --> pdb=" O ASP C3159 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR C3168 " --> pdb=" O SER C3164 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N TYR C3173 " --> pdb=" O LEU C3169 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N SER C3174 " --> pdb=" O CYS C3170 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU C3175 " --> pdb=" O SER C3171 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLY C3176 " --> pdb=" O ILE C3172 " (cutoff:3.500A) Processing helix chain 'C' and resid 3186 through 3201 removed outlier: 3.786A pdb=" N LEU C3197 " --> pdb=" O CYS C3193 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA C3198 " --> pdb=" O LEU C3194 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA C3199 " --> pdb=" O ALA C3195 " (cutoff:3.500A) Processing helix chain 'C' and resid 3207 through 3215 removed outlier: 4.664A pdb=" N ALA C3215 " --> pdb=" O ASN C3211 " (cutoff:3.500A) Processing helix chain 'C' and resid 3218 through 3223 removed outlier: 4.239A pdb=" N LYS C3222 " --> pdb=" O VAL C3218 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N SER C3223 " --> pdb=" O TYR C3219 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3218 through 3223' Processing helix chain 'C' and resid 3235 through 3241 removed outlier: 3.582A pdb=" N MET C3239 " --> pdb=" O SER C3235 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N CYS C3240 " --> pdb=" O VAL C3236 " (cutoff:3.500A) Proline residue: C3241 - end of helix No H-bonds generated for 'chain 'C' and resid 3235 through 3241' Processing helix chain 'C' and resid 3245 through 3260 removed outlier: 3.987A pdb=" N GLU C3258 " --> pdb=" O GLY C3254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER C3259 " --> pdb=" O GLY C3255 " (cutoff:3.500A) Processing helix chain 'C' and resid 3267 through 3288 removed outlier: 4.392A pdb=" N GLU C3271 " --> pdb=" O PRO C3267 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE C3272 " --> pdb=" O HIS C3268 " (cutoff:3.500A) Proline residue: C3275 - end of helix removed outlier: 3.504A pdb=" N CYS C3278 " --> pdb=" O LEU C3274 " (cutoff:3.500A) Proline residue: C3282 - end of helix removed outlier: 4.547A pdb=" N GLU C3286 " --> pdb=" O PRO C3282 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ARG C3287 " --> pdb=" O ARG C3283 " (cutoff:3.500A) Processing helix chain 'C' and resid 3308 through 3327 removed outlier: 4.244A pdb=" N LEU C3327 " --> pdb=" O ILE C3323 " (cutoff:3.500A) Processing helix chain 'C' and resid 3334 through 3349 removed outlier: 3.726A pdb=" N LEU C3338 " --> pdb=" O TRP C3334 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLN C3343 " --> pdb=" O ALA C3339 " (cutoff:3.500A) Proline residue: C3344 - end of helix removed outlier: 3.765A pdb=" N SER C3347 " --> pdb=" O GLN C3343 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ARG C3348 " --> pdb=" O PRO C3344 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA C3349 " --> pdb=" O ILE C3345 " (cutoff:3.500A) Processing helix chain 'C' and resid 3351 through 3372 removed outlier: 4.360A pdb=" N HIS C3355 " --> pdb=" O PRO C3351 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE C3358 " --> pdb=" O LEU C3354 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE C3359 " --> pdb=" O HIS C3355 " (cutoff:3.500A) Proline residue: C3360 - end of helix removed outlier: 3.677A pdb=" N GLY C3370 " --> pdb=" O ARG C3366 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LYS C3371 " --> pdb=" O LYS C3367 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N VAL C3372 " --> pdb=" O ARG C3368 " (cutoff:3.500A) Processing helix chain 'C' and resid 3374 through 3381 removed outlier: 4.055A pdb=" N GLN C3378 " --> pdb=" O ALA C3374 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU C3379 " --> pdb=" O GLU C3375 " (cutoff:3.500A) Processing helix chain 'C' and resid 3388 through 3420 removed outlier: 3.988A pdb=" N VAL C3400 " --> pdb=" O ASP C3396 " (cutoff:3.500A) Proline residue: C3410 - end of helix removed outlier: 3.799A pdb=" N ARG C3414 " --> pdb=" O PRO C3410 " (cutoff:3.500A) Processing helix chain 'C' and resid 3421 through 3427 Proline residue: C3427 - end of helix Processing helix chain 'C' and resid 3428 through 3448 removed outlier: 3.740A pdb=" N LYS C3447 " --> pdb=" O ILE C3443 " (cutoff:3.500A) Processing helix chain 'C' and resid 3449 through 3463 removed outlier: 3.758A pdb=" N PHE C3458 " --> pdb=" O GLU C3454 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL C3460 " --> pdb=" O GLN C3456 " (cutoff:3.500A) Processing helix chain 'C' and resid 3508 through 3526 removed outlier: 3.667A pdb=" N ALA C3512 " --> pdb=" O SER C3508 " (cutoff:3.500A) Proline residue: C3519 - end of helix removed outlier: 3.645A pdb=" N CYS C3525 " --> pdb=" O GLY C3521 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ALA C3526 " --> pdb=" O LEU C3522 " (cutoff:3.500A) Processing helix chain 'C' and resid 3527 through 3543 removed outlier: 4.817A pdb=" N ASP C3531 " --> pdb=" O PRO C3527 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU C3532 " --> pdb=" O THR C3528 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA C3541 " --> pdb=" O LYS C3537 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LEU C3542 " --> pdb=" O THR C3538 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS C3543 " --> pdb=" O ARG C3539 " (cutoff:3.500A) Processing helix chain 'C' and resid 3545 through 3557 removed outlier: 3.858A pdb=" N ASN C3556 " --> pdb=" O PHE C3552 " (cutoff:3.500A) Processing helix chain 'C' and resid 3562 through 3567 removed outlier: 3.901A pdb=" N SER C3566 " --> pdb=" O LYS C3562 " (cutoff:3.500A) Proline residue: C3567 - end of helix No H-bonds generated for 'chain 'C' and resid 3562 through 3567' Processing helix chain 'C' and resid 3568 through 3579 removed outlier: 3.782A pdb=" N GLN C3572 " --> pdb=" O SER C3568 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N MET C3573 " --> pdb=" O LEU C3569 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU C3575 " --> pdb=" O TRP C3571 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR C3576 " --> pdb=" O GLN C3572 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY C3578 " --> pdb=" O ALA C3574 " (cutoff:3.500A) Processing helix chain 'C' and resid 3588 through 3611 removed outlier: 4.070A pdb=" N ALA C3601 " --> pdb=" O GLN C3597 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N HIS C3611 " --> pdb=" O GLU C3607 " (cutoff:3.500A) Processing helix chain 'C' and resid 3645 through 3661 removed outlier: 3.808A pdb=" N CYS C3650 " --> pdb=" O THR C3646 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN C3651 " --> pdb=" O HIS C3647 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU C3655 " --> pdb=" O ASN C3651 " (cutoff:3.500A) Processing helix chain 'C' and resid 3669 through 3681 removed outlier: 3.565A pdb=" N MET C3673 " --> pdb=" O PHE C3669 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE C3674 " --> pdb=" O GLU C3670 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA C3680 " --> pdb=" O ASP C3676 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N GLY C3681 " --> pdb=" O LEU C3677 " (cutoff:3.500A) Processing helix chain 'C' and resid 3696 through 3711 removed outlier: 3.625A pdb=" N PHE C3705 " --> pdb=" O LEU C3701 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR C3711 " --> pdb=" O ARG C3707 " (cutoff:3.500A) Processing helix chain 'C' and resid 3719 through 3735 removed outlier: 3.895A pdb=" N MET C3723 " --> pdb=" O ASP C3719 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA C3724 " --> pdb=" O TYR C3720 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR C3725 " --> pdb=" O LEU C3721 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER C3732 " --> pdb=" O ILE C3728 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS C3733 " --> pdb=" O MET C3729 " (cutoff:3.500A) Processing helix chain 'C' and resid 3752 through 3771 removed outlier: 4.043A pdb=" N ARG C3762 " --> pdb=" O MET C3758 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU C3763 " --> pdb=" O GLU C3759 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU C3764 " --> pdb=" O LYS C3760 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N TYR C3765 " --> pdb=" O GLN C3761 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN C3766 " --> pdb=" O ARG C3762 " (cutoff:3.500A) Processing helix chain 'C' and resid 3775 through 3787 removed outlier: 4.122A pdb=" N VAL C3779 " --> pdb=" O ALA C3775 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LEU C3780 " --> pdb=" O ALA C3776 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N MET C3782 " --> pdb=" O MET C3778 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE C3783 " --> pdb=" O VAL C3779 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER C3784 " --> pdb=" O LEU C3780 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS C3787 " --> pdb=" O ILE C3783 " (cutoff:3.500A) Processing helix chain 'C' and resid 3791 through 3806 removed outlier: 3.716A pdb=" N SER C3795 " --> pdb=" O GLY C3791 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN C3806 " --> pdb=" O ILE C3802 " (cutoff:3.500A) Processing helix chain 'C' and resid 3809 through 3824 removed outlier: 3.571A pdb=" N LYS C3824 " --> pdb=" O LEU C3820 " (cutoff:3.500A) Processing helix chain 'C' and resid 3826 through 3839 removed outlier: 6.825A pdb=" N GLN C3830 " --> pdb=" O VAL C3826 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR C3838 " --> pdb=" O ALA C3834 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS C3839 " --> pdb=" O LEU C3835 " (cutoff:3.500A) Processing helix chain 'C' and resid 3843 through 3857 removed outlier: 4.505A pdb=" N GLY C3857 " --> pdb=" O ALA C3853 " (cutoff:3.500A) Processing helix chain 'C' and resid 3863 through 3869 removed outlier: 5.156A pdb=" N ASN C3867 " --> pdb=" O GLY C3863 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG C3868 " --> pdb=" O THR C3864 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLN C3869 " --> pdb=" O VAL C3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3863 through 3869' Processing helix chain 'C' and resid 3870 through 3875 removed outlier: 4.528A pdb=" N VAL C3874 " --> pdb=" O ASN C3870 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N MET C3875 " --> pdb=" O GLY C3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 3870 through 3875' Processing helix chain 'C' and resid 3877 through 3893 removed outlier: 4.089A pdb=" N CYS C3892 " --> pdb=" O LEU C3888 " (cutoff:3.500A) Processing helix chain 'C' and resid 3896 through 3905 removed outlier: 6.518A pdb=" N GLN C3900 " --> pdb=" O ASN C3896 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ASN C3901 " --> pdb=" O ASN C3897 " (cutoff:3.500A) Processing helix chain 'C' and resid 3914 through 3939 removed outlier: 3.550A pdb=" N CYS C3918 " --> pdb=" O ASN C3914 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL C3920 " --> pdb=" O ILE C3916 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N GLY C3939 " --> pdb=" O TRP C3935 " (cutoff:3.500A) Processing helix chain 'C' and resid 3944 through 3970 removed outlier: 3.853A pdb=" N TYR C3968 " --> pdb=" O SER C3964 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ILE C3969 " --> pdb=" O LEU C3965 " (cutoff:3.500A) Processing helix chain 'C' and resid 3973 through 3984 removed outlier: 3.627A pdb=" N HIS C3982 " --> pdb=" O GLN C3978 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ARG C3984 " --> pdb=" O LEU C3980 " (cutoff:3.500A) Processing helix chain 'C' and resid 3985 through 4004 removed outlier: 3.665A pdb=" N ALA C3997 " --> pdb=" O LEU C3993 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N HIS C3998 " --> pdb=" O HIS C3994 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N MET C3999 " --> pdb=" O VAL C3995 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET C4000 " --> pdb=" O PHE C3996 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET C4001 " --> pdb=" O ALA C3997 " (cutoff:3.500A) Processing helix chain 'C' and resid 4009 through 4032 removed outlier: 3.512A pdb=" N ASP C4022 " --> pdb=" O ASP C4018 " (cutoff:3.500A) Processing helix chain 'C' and resid 4038 through 4052 removed outlier: 6.440A pdb=" N ARG C4042 " --> pdb=" O GLY C4038 " (cutoff:3.500A) Processing helix chain 'C' and resid 4053 through 4075 removed outlier: 5.299A pdb=" N MET C4057 " --> pdb=" O SER C4053 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU C4059 " --> pdb=" O VAL C4055 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N PHE C4062 " --> pdb=" O ILE C4058 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS C4069 " --> pdb=" O PHE C4065 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N GLY C4073 " --> pdb=" O LYS C4069 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER C4074 " --> pdb=" O ASP C4070 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLU C4075 " --> pdb=" O ILE C4071 " (cutoff:3.500A) Processing helix chain 'C' and resid 4095 through 4101 removed outlier: 3.789A pdb=" N SER C4099 " --> pdb=" O LYS C4095 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLN C4100 " --> pdb=" O ALA C4096 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LYS C4101 " --> pdb=" O MET C4097 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 4095 through 4101' Processing helix chain 'C' and resid 4105 through 4115 removed outlier: 4.382A pdb=" N GLN C4109 " --> pdb=" O GLY C4105 " (cutoff:3.500A) Processing helix chain 'C' and resid 4125 through 4136 removed outlier: 4.015A pdb=" N ALA C4129 " --> pdb=" O PHE C4125 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASN C4130 " --> pdb=" O GLU C4126 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG C4131 " --> pdb=" O GLU C4127 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N PHE C4132 " --> pdb=" O PHE C4128 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLN C4133 " --> pdb=" O ALA C4129 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLU C4134 " --> pdb=" O ASN C4130 " (cutoff:3.500A) Proline residue: C4135 - end of helix No H-bonds generated for 'chain 'C' and resid 4125 through 4136' Processing helix chain 'C' and resid 4137 through 4155 Proline residue: C4155 - end of helix Processing helix chain 'C' and resid 4157 through 4168 removed outlier: 3.522A pdb=" N ASN C4162 " --> pdb=" O PRO C4158 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N PHE C4163 " --> pdb=" O ARG C4159 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU C4164 " --> pdb=" O LEU C4160 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLU C4165 " --> pdb=" O ARG C4161 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEU C4166 " --> pdb=" O ASN C4162 " (cutoff:3.500A) Processing helix chain 'C' and resid 4169 through 4179 Proline residue: C4176 - end of helix removed outlier: 5.464A pdb=" N GLY C4179 " --> pdb=" O ARG C4175 " (cutoff:3.500A) Processing helix chain 'C' and resid 4198 through 4207 removed outlier: 3.659A pdb=" N GLU C4206 " --> pdb=" O ARG C4202 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET C4207 " --> pdb=" O ALA C4203 " (cutoff:3.500A) Processing helix chain 'C' and resid 4208 through 4224 removed outlier: 3.529A pdb=" N ARG C4215 " --> pdb=" O LYS C4211 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP C4220 " --> pdb=" O GLN C4216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL C4222 " --> pdb=" O ILE C4218 " (cutoff:3.500A) Processing helix chain 'C' and resid 4229 through 4252 removed outlier: 4.683A pdb=" N LEU C4233 " --> pdb=" O GLU C4229 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N PHE C4234 " --> pdb=" O LYS C4230 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE C4243 " --> pdb=" O GLU C4239 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE C4251 " --> pdb=" O ILE C4247 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N SER C4252 " --> pdb=" O ALA C4248 " (cutoff:3.500A) Processing helix chain 'C' and resid 4540 through 4559 removed outlier: 4.019A pdb=" N GLU C4545 " --> pdb=" O TRP C4541 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N VAL C4546 " --> pdb=" O GLY C4542 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLN C4547 " --> pdb=" O GLU C4543 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN C4558 " --> pdb=" O TYR C4554 " (cutoff:3.500A) Processing helix chain 'C' and resid 4560 through 4579 removed outlier: 3.826A pdb=" N LEU C4567 " --> pdb=" O ARG C4563 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE C4568 " --> pdb=" O PHE C4564 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU C4578 " --> pdb=" O ASN C4574 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N PHE C4579 " --> pdb=" O PHE C4575 " (cutoff:3.500A) Processing helix chain 'C' and resid 4640 through 4684 removed outlier: 3.759A pdb=" N TRP C4644 " --> pdb=" O GLU C4640 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N VAL C4666 " --> pdb=" O ASN C4662 " (cutoff:3.500A) Proline residue: C4667 - end of helix Processing helix chain 'C' and resid 4696 through 4709 removed outlier: 3.604A pdb=" N ARG C4703 " --> pdb=" O GLY C4699 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU C4704 " --> pdb=" O GLN C4700 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N VAL C4705 " --> pdb=" O TRP C4701 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LEU C4706 " --> pdb=" O ASP C4702 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASN C4707 " --> pdb=" O ARG C4703 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N THR C4708 " --> pdb=" O LEU C4704 " (cutoff:3.500A) Proline residue: C4709 - end of helix Processing helix chain 'C' and resid 4719 through 4729 removed outlier: 3.993A pdb=" N LEU C4725 " --> pdb=" O LYS C4721 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP C4726 " --> pdb=" O ARG C4722 " (cutoff:3.500A) Processing helix chain 'C' and resid 4733 through 4742 Processing helix chain 'C' and resid 4745 through 4752 removed outlier: 4.124A pdb=" N ILE C4750 " --> pdb=" O ALA C4746 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR C4751 " --> pdb=" O SER C4747 " (cutoff:3.500A) Processing helix chain 'C' and resid 4765 through 4770 removed outlier: 4.643A pdb=" N MET C4769 " --> pdb=" O LEU C4765 " (cutoff:3.500A) Processing helix chain 'C' and resid 4772 through 4786 removed outlier: 3.557A pdb=" N ASP C4786 " --> pdb=" O VAL C4782 " (cutoff:3.500A) Processing helix chain 'C' and resid 4787 through 4804 removed outlier: 3.507A pdb=" N MET C4798 " --> pdb=" O TRP C4794 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS C4803 " --> pdb=" O SER C4799 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR C4804 " --> pdb=" O LEU C4800 " (cutoff:3.500A) Processing helix chain 'C' and resid 4808 through 4817 removed outlier: 4.613A pdb=" N HIS C4812 " --> pdb=" O PHE C4808 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU C4813 " --> pdb=" O PHE C4809 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU C4814 " --> pdb=" O ALA C4810 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP C4815 " --> pdb=" O ALA C4811 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ALA C4817 " --> pdb=" O LEU C4813 " (cutoff:3.500A) Processing helix chain 'C' and resid 4820 through 4833 removed outlier: 3.665A pdb=" N ILE C4826 " --> pdb=" O THR C4822 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU C4827 " --> pdb=" O LEU C4823 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL C4830 " --> pdb=" O ILE C4826 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N THR C4831 " --> pdb=" O LEU C4827 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN C4833 " --> pdb=" O SER C4829 " (cutoff:3.500A) Processing helix chain 'C' and resid 4834 through 4858 removed outlier: 3.692A pdb=" N TYR C4849 " --> pdb=" O ALA C4845 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR C4851 " --> pdb=" O VAL C4847 " (cutoff:3.500A) Processing helix chain 'C' and resid 4878 through 4893 removed outlier: 3.620A pdb=" N GLY C4890 " --> pdb=" O HIS C4886 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL C4891 " --> pdb=" O MET C4887 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ARG C4892 " --> pdb=" O TYR C4888 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ALA C4893 " --> pdb=" O VAL C4889 " (cutoff:3.500A) Processing helix chain 'C' and resid 4897 through 4902 removed outlier: 3.559A pdb=" N ILE C4901 " --> pdb=" O ILE C4897 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N GLU C4902 " --> pdb=" O GLY C4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 4897 through 4902' Processing helix chain 'C' and resid 4909 through 4924 removed outlier: 3.645A pdb=" N PHE C4916 " --> pdb=" O TYR C4912 " (cutoff:3.500A) Processing helix chain 'C' and resid 4928 through 4953 removed outlier: 4.405A pdb=" N ILE C4936 " --> pdb=" O ILE C4932 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE C4937 " --> pdb=" O GLN C4933 " (cutoff:3.500A) Processing helix chain 'C' and resid 4964 through 4970 removed outlier: 4.227A pdb=" N PHE C4968 " --> pdb=" O GLY C4964 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N THR C4970 " --> pdb=" O ASP C4966 " (cutoff:3.500A) Processing helix chain 'C' and resid 4973 through 4982 Processing helix chain 'C' and resid 4984 through 4998 removed outlier: 6.715A pdb=" N TYR C4988 " --> pdb=" O ASN C4984 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N MET C4989 " --> pdb=" O LEU C4985 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET C4993 " --> pdb=" O MET C4989 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR C4994 " --> pdb=" O PHE C4990 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU C4995 " --> pdb=" O PHE C4991 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE C4996 " --> pdb=" O LEU C4992 " (cutoff:3.500A) Processing helix chain 'C' and resid 5004 through 5017 removed outlier: 3.788A pdb=" N MET C5013 " --> pdb=" O TYR C5009 " (cutoff:3.500A) Processing helix chain 'C' and resid 5027 through 5033 removed outlier: 6.700A pdb=" N GLN C5031 " --> pdb=" O CYS C5027 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N TYR C5032 " --> pdb=" O PHE C5028 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 577 removed outlier: 3.818A pdb=" N ASN C 576 " --> pdb=" O GLU C 573 " (cutoff:3.500A) Processing helix chain 'C' and resid 1613 through 1618 removed outlier: 5.007A pdb=" N GLU C1616 " --> pdb=" O LEU C1613 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N THR C1617 " --> pdb=" O GLN C1614 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ARG C1618 " --> pdb=" O VAL C1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1613 through 1618' Processing helix chain 'C' and resid 2219 through 2224 removed outlier: 4.338A pdb=" N ILE C2223 " --> pdb=" O THR C2220 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG C2224 " --> pdb=" O LYS C2221 " (cutoff:3.500A) Processing helix chain 'C' and resid 4685 through 4690 Processing helix chain 'D' and resid 74 through 85 removed outlier: 3.505A pdb=" N THR D 85 " --> pdb=" O MET D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 249 through 254 removed outlier: 4.426A pdb=" N CYS D 253 " --> pdb=" O GLY D 249 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N THR D 254 " --> pdb=" O GLY D 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 249 through 254' Processing helix chain 'D' and resid 308 through 313 removed outlier: 6.251A pdb=" N THR D 312 " --> pdb=" O HIS D 308 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N SER D 313 " --> pdb=" O THR D 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 308 through 313' Processing helix chain 'D' and resid 364 through 371 removed outlier: 3.622A pdb=" N VAL D 371 " --> pdb=" O LEU D 367 " (cutoff:3.500A) Processing helix chain 'D' and resid 394 through 422 removed outlier: 3.993A pdb=" N SER D 398 " --> pdb=" O GLN D 394 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN D 399 " --> pdb=" O GLN D 395 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE D 421 " --> pdb=" O GLY D 417 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 453 removed outlier: 3.586A pdb=" N GLU D 453 " --> pdb=" O ILE D 449 " (cutoff:3.500A) Processing helix chain 'D' and resid 460 through 482 removed outlier: 3.772A pdb=" N GLU D 481 " --> pdb=" O LEU D 477 " (cutoff:3.500A) Processing helix chain 'D' and resid 483 through 497 removed outlier: 3.740A pdb=" N VAL D 487 " --> pdb=" O MET D 483 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL D 496 " --> pdb=" O ASP D 492 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N TYR D 497 " --> pdb=" O ARG D 493 " (cutoff:3.500A) Processing helix chain 'D' and resid 508 through 531 removed outlier: 3.871A pdb=" N ALA D 512 " --> pdb=" O GLY D 508 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N GLU D 513 " --> pdb=" O GLU D 509 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N SER D 514 " --> pdb=" O GLU D 510 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TRP D 515 " --> pdb=" O ALA D 511 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LYS D 516 " --> pdb=" O ALA D 512 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLU D 517 " --> pdb=" O GLU D 513 " (cutoff:3.500A) Processing helix chain 'D' and resid 533 through 542 removed outlier: 3.642A pdb=" N CYS D 537 " --> pdb=" O ASN D 533 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N THR D 542 " --> pdb=" O ALA D 538 " (cutoff:3.500A) Processing helix chain 'D' and resid 543 through 552 removed outlier: 5.487A pdb=" N ASP D 552 " --> pdb=" O VAL D 548 " (cutoff:3.500A) Processing helix chain 'D' and resid 557 through 571 removed outlier: 3.897A pdb=" N LEU D 561 " --> pdb=" O SER D 557 " (cutoff:3.500A) Processing helix chain 'D' and resid 579 through 594 removed outlier: 3.642A pdb=" N ILE D 583 " --> pdb=" O GLN D 579 " (cutoff:3.500A) Processing helix chain 'D' and resid 596 through 609 removed outlier: 3.653A pdb=" N LEU D 600 " --> pdb=" O ASN D 596 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL D 608 " --> pdb=" O CYS D 604 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N CYS D 609 " --> pdb=" O SER D 605 " (cutoff:3.500A) Processing helix chain 'D' and resid 614 through 625 Processing helix chain 'D' and resid 864 through 890 Processing helix chain 'D' and resid 914 through 934 Processing helix chain 'D' and resid 944 through 950 removed outlier: 3.830A pdb=" N ASP D 948 " --> pdb=" O GLU D 944 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU D 950 " --> pdb=" O ALA D 946 " (cutoff:3.500A) Processing helix chain 'D' and resid 956 through 961 removed outlier: 4.223A pdb=" N MET D 960 " --> pdb=" O PRO D 956 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N MET D 961 " --> pdb=" O LYS D 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 956 through 961' Processing helix chain 'D' and resid 978 through 1002 Processing helix chain 'D' and resid 1028 through 1050 removed outlier: 3.701A pdb=" N GLY D1050 " --> pdb=" O LEU D1046 " (cutoff:3.500A) Processing helix chain 'D' and resid 1207 through 1212 removed outlier: 3.907A pdb=" N LEU D1211 " --> pdb=" O ASP D1207 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N ARG D1212 " --> pdb=" O VAL D1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1207 through 1212' Processing helix chain 'D' and resid 1217 through 1222 removed outlier: 3.847A pdb=" N GLU D1221 " --> pdb=" O CYS D1217 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLY D1222 " --> pdb=" O GLY D1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1217 through 1222' Processing helix chain 'D' and resid 1539 through 1544 removed outlier: 4.496A pdb=" N GLU D1543 " --> pdb=" O PHE D1539 " (cutoff:3.500A) Proline residue: D1544 - end of helix No H-bonds generated for 'chain 'D' and resid 1539 through 1544' Processing helix chain 'D' and resid 1574 through 1581 removed outlier: 4.368A pdb=" N ALA D1578 " --> pdb=" O PRO D1574 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N MET D1579 " --> pdb=" O LEU D1575 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N PHE D1580 " --> pdb=" O SER D1576 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU D1581 " --> pdb=" O ALA D1577 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1574 through 1581' Processing helix chain 'D' and resid 1652 through 1657 Processing helix chain 'D' and resid 1658 through 1675 removed outlier: 3.717A pdb=" N PHE D1662 " --> pdb=" O ASP D1658 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA D1675 " --> pdb=" O ARG D1671 " (cutoff:3.500A) Processing helix chain 'D' and resid 1678 through 1689 removed outlier: 4.918A pdb=" N ALA D1682 " --> pdb=" O ASN D1678 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER D1687 " --> pdb=" O HIS D1683 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N HIS D1688 " --> pdb=" O ALA D1684 " (cutoff:3.500A) Processing helix chain 'D' and resid 1690 through 1700 Processing helix chain 'D' and resid 1704 through 1719 removed outlier: 6.546A pdb=" N ARG D1708 " --> pdb=" O PRO D1704 " (cutoff:3.500A) Processing helix chain 'D' and resid 1720 through 1732 removed outlier: 4.267A pdb=" N SER D1732 " --> pdb=" O ARG D1728 " (cutoff:3.500A) Processing helix chain 'D' and resid 1739 through 1745 removed outlier: 3.861A pdb=" N ILE D1745 " --> pdb=" O GLU D1741 " (cutoff:3.500A) Processing helix chain 'D' and resid 1754 through 1759 removed outlier: 3.808A pdb=" N ARG D1759 " --> pdb=" O GLY D1755 " (cutoff:3.500A) Processing helix chain 'D' and resid 1803 through 1825 removed outlier: 3.627A pdb=" N LEU D1807 " --> pdb=" O PRO D1803 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG D1813 " --> pdb=" O ASP D1809 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU D1815 " --> pdb=" O ALA D1811 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY D1816 " --> pdb=" O LEU D1812 " (cutoff:3.500A) Processing helix chain 'D' and resid 1833 through 1852 Proline residue: D1840 - end of helix Processing helix chain 'D' and resid 1855 through 1867 removed outlier: 3.684A pdb=" N MET D1865 " --> pdb=" O GLN D1861 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE D1866 " --> pdb=" O ILE D1862 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLU D1867 " --> pdb=" O LEU D1863 " (cutoff:3.500A) Processing helix chain 'D' and resid 1925 through 1930 removed outlier: 3.566A pdb=" N MET D1929 " --> pdb=" O GLY D1925 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N LYS D1930 " --> pdb=" O LEU D1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1925 through 1930' Processing helix chain 'D' and resid 1934 through 1984 removed outlier: 3.692A pdb=" N GLN D1938 " --> pdb=" O SER D1934 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG D1964 " --> pdb=" O ALA D1960 " (cutoff:3.500A) Processing helix chain 'D' and resid 1987 through 1999 removed outlier: 3.542A pdb=" N PHE D1998 " --> pdb=" O ARG D1994 " (cutoff:3.500A) Processing helix chain 'D' and resid 2001 through 2015 removed outlier: 3.658A pdb=" N LYS D2013 " --> pdb=" O LEU D2009 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU D2015 " --> pdb=" O HIS D2011 " (cutoff:3.500A) Processing helix chain 'D' and resid 2024 through 2043 removed outlier: 4.102A pdb=" N ARG D2028 " --> pdb=" O PRO D2024 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP D2030 " --> pdb=" O ASP D2026 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLY D2043 " --> pdb=" O LEU D2039 " (cutoff:3.500A) Processing helix chain 'D' and resid 2093 through 2109 removed outlier: 3.749A pdb=" N SER D2099 " --> pdb=" O GLN D2095 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU D2108 " --> pdb=" O ARG D2104 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ASP D2109 " --> pdb=" O TRP D2105 " (cutoff:3.500A) Processing helix chain 'D' and resid 2113 through 2130 removed outlier: 3.517A pdb=" N ARG D2126 " --> pdb=" O SER D2122 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN D2127 " --> pdb=" O LEU D2123 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N TYR D2128 " --> pdb=" O LEU D2124 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP D2129 " --> pdb=" O HIS D2125 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY D2130 " --> pdb=" O ARG D2126 " (cutoff:3.500A) Processing helix chain 'D' and resid 2131 through 2142 Proline residue: D2139 - end of helix removed outlier: 5.536A pdb=" N TYR D2142 " --> pdb=" O LEU D2138 " (cutoff:3.500A) Processing helix chain 'D' and resid 2148 through 2169 removed outlier: 3.525A pdb=" N THR D2152 " --> pdb=" O SER D2148 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N MET D2153 " --> pdb=" O VAL D2149 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER D2154 " --> pdb=" O GLU D2150 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ILE D2167 " --> pdb=" O ARG D2163 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL D2168 " --> pdb=" O SER D2164 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N GLN D2169 " --> pdb=" O LEU D2165 " (cutoff:3.500A) Processing helix chain 'D' and resid 2171 through 2188 removed outlier: 3.655A pdb=" N ASN D2176 " --> pdb=" O PRO D2172 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN D2180 " --> pdb=" O ASN D2176 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER D2181 " --> pdb=" O LEU D2177 " (cutoff:3.500A) Processing helix chain 'D' and resid 2189 through 2195 removed outlier: 3.749A pdb=" N GLN D2193 " --> pdb=" O LYS D2189 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N HIS D2194 " --> pdb=" O VAL D2190 " (cutoff:3.500A) Proline residue: D2195 - end of helix No H-bonds generated for 'chain 'D' and resid 2189 through 2195' Processing helix chain 'D' and resid 2196 through 2202 removed outlier: 4.272A pdb=" N LEU D2201 " --> pdb=" O LEU D2197 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLY D2202 " --> pdb=" O MET D2198 " (cutoff:3.500A) Processing helix chain 'D' and resid 2203 through 2216 removed outlier: 3.548A pdb=" N ASN D2213 " --> pdb=" O GLU D2209 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL D2214 " --> pdb=" O VAL D2210 " (cutoff:3.500A) Processing helix chain 'D' and resid 2226 through 2244 removed outlier: 5.302A pdb=" N THR D2230 " --> pdb=" O PRO D2226 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG D2241 " --> pdb=" O CYS D2237 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE D2242 " --> pdb=" O TYR D2238 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER D2243 " --> pdb=" O PHE D2239 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ARG D2244 " --> pdb=" O CYS D2240 " (cutoff:3.500A) Processing helix chain 'D' and resid 2245 through 2255 removed outlier: 4.185A pdb=" N ASP D2252 " --> pdb=" O ARG D2248 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N HIS D2253 " --> pdb=" O SER D2249 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU D2254 " --> pdb=" O MET D2250 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N SER D2255 " --> pdb=" O PHE D2251 " (cutoff:3.500A) Processing helix chain 'D' and resid 2256 through 2262 removed outlier: 3.652A pdb=" N ASN D2260 " --> pdb=" O TYR D2256 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N GLY D2262 " --> pdb=" O LEU D2258 " (cutoff:3.500A) Processing helix chain 'D' and resid 2271 through 2281 removed outlier: 4.166A pdb=" N VAL D2280 " --> pdb=" O ALA D2276 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE D2281 " --> pdb=" O ALA D2277 " (cutoff:3.500A) Processing helix chain 'D' and resid 2283 through 2290 removed outlier: 6.442A pdb=" N ALA D2287 " --> pdb=" O ASN D2283 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N LEU D2288 " --> pdb=" O ASN D2284 " (cutoff:3.500A) Processing helix chain 'D' and resid 2291 through 2308 removed outlier: 3.613A pdb=" N LEU D2295 " --> pdb=" O GLN D2291 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LYS D2297 " --> pdb=" O GLN D2293 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL D2298 " --> pdb=" O ASP D2294 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL D2299 " --> pdb=" O LEU D2295 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY D2304 " --> pdb=" O SER D2300 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N CYS D2305 " --> pdb=" O TYR D2301 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLY D2306 " --> pdb=" O LEU D2302 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU D2307 " --> pdb=" O ALA D2303 " (cutoff:3.500A) Processing helix chain 'D' and resid 2310 through 2317 Processing helix chain 'D' and resid 2324 through 2340 removed outlier: 3.871A pdb=" N ARG D2330 " --> pdb=" O CYS D2326 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR D2331 " --> pdb=" O GLY D2327 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N VAL D2339 " --> pdb=" O LEU D2335 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N PHE D2340 " --> pdb=" O ARG D2336 " (cutoff:3.500A) Processing helix chain 'D' and resid 2346 through 2361 removed outlier: 3.532A pdb=" N ILE D2358 " --> pdb=" O VAL D2354 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ARG D2359 " --> pdb=" O ARG D2355 " (cutoff:3.500A) Proline residue: D2361 - end of helix Processing helix chain 'D' and resid 2365 through 2370 removed outlier: 3.839A pdb=" N ARG D2369 " --> pdb=" O GLY D2365 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY D2370 " --> pdb=" O PRO D2366 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2365 through 2370' Processing helix chain 'D' and resid 2375 through 2390 Proline residue: D2390 - end of helix Processing helix chain 'D' and resid 2417 through 2437 removed outlier: 4.502A pdb=" N ALA D2437 " --> pdb=" O LEU D2433 " (cutoff:3.500A) Processing helix chain 'D' and resid 2441 through 2447 removed outlier: 4.961A pdb=" N GLY D2446 " --> pdb=" O LEU D2442 " (cutoff:3.500A) Processing helix chain 'D' and resid 2448 through 2462 removed outlier: 3.623A pdb=" N LEU D2460 " --> pdb=" O ILE D2456 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL D2461 " --> pdb=" O LEU D2457 " (cutoff:3.500A) Proline residue: D2462 - end of helix Processing helix chain 'D' and resid 2463 through 2472 removed outlier: 6.900A pdb=" N VAL D2467 " --> pdb=" O LEU D2463 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N GLY D2468 " --> pdb=" O ASP D2464 " (cutoff:3.500A) Processing helix chain 'D' and resid 2490 through 2509 removed outlier: 4.354A pdb=" N PHE D2494 " --> pdb=" O MET D2490 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N VAL D2495 " --> pdb=" O SER D2491 " (cutoff:3.500A) Proline residue: D2496 - end of helix removed outlier: 3.792A pdb=" N LYS D2499 " --> pdb=" O VAL D2495 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET D2502 " --> pdb=" O HIS D2498 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL D2503 " --> pdb=" O LYS D2499 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU D2504 " --> pdb=" O ALA D2500 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE D2505 " --> pdb=" O SER D2501 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU D2506 " --> pdb=" O MET D2502 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG D2508 " --> pdb=" O LEU D2504 " (cutoff:3.500A) Processing helix chain 'D' and resid 2514 through 2533 removed outlier: 3.665A pdb=" N LEU D2518 " --> pdb=" O ASN D2514 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLY D2525 " --> pdb=" O VAL D2521 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE D2526 " --> pdb=" O LEU D2522 " (cutoff:3.500A) Proline residue: D2528 - end of helix removed outlier: 6.087A pdb=" N ARG D2531 " --> pdb=" O LEU D2527 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N ALA D2532 " --> pdb=" O PRO D2528 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ALA D2533 " --> pdb=" O ASP D2529 " (cutoff:3.500A) Processing helix chain 'D' and resid 2541 through 2559 removed outlier: 4.468A pdb=" N GLU D2545 " --> pdb=" O PHE D2541 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU D2548 " --> pdb=" O THR D2544 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA D2549 " --> pdb=" O GLU D2545 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LEU D2550 " --> pdb=" O MET D2546 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N TYR D2553 " --> pdb=" O ALA D2549 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU D2554 " --> pdb=" O LEU D2550 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N CYS D2555 " --> pdb=" O ASN D2551 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LEU D2559 " --> pdb=" O CYS D2555 " (cutoff:3.500A) Processing helix chain 'D' and resid 2567 through 2581 removed outlier: 4.068A pdb=" N GLY D2571 " --> pdb=" O PRO D2567 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N MET D2578 " --> pdb=" O HIS D2574 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP D2580 " --> pdb=" O ALA D2576 " (cutoff:3.500A) Processing helix chain 'D' and resid 2587 through 2605 removed outlier: 3.855A pdb=" N LYS D2597 " --> pdb=" O ARG D2593 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA D2598 " --> pdb=" O SER D2594 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE D2603 " --> pdb=" O GLN D2599 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU D2604 " --> pdb=" O ARG D2600 " (cutoff:3.500A) Processing helix chain 'D' and resid 2609 through 2620 removed outlier: 4.354A pdb=" N ARG D2615 " --> pdb=" O CYS D2611 " (cutoff:3.500A) Proline residue: D2616 - end of helix removed outlier: 3.916A pdb=" N LEU D2619 " --> pdb=" O ARG D2615 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N GLN D2620 " --> pdb=" O PRO D2616 " (cutoff:3.500A) Processing helix chain 'D' and resid 2628 through 2644 removed outlier: 5.737A pdb=" N ILE D2632 " --> pdb=" O PHE D2628 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N MET D2639 " --> pdb=" O GLU D2635 " (cutoff:3.500A) Proline residue: D2640 - end of helix removed outlier: 3.875A pdb=" N LEU D2643 " --> pdb=" O MET D2639 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU D2644 " --> pdb=" O PRO D2640 " (cutoff:3.500A) Processing helix chain 'D' and resid 2650 through 2671 removed outlier: 3.784A pdb=" N TYR D2655 " --> pdb=" O CYS D2651 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS D2656 " --> pdb=" O TRP D2652 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU D2657 " --> pdb=" O LYS D2653 " (cutoff:3.500A) Proline residue: D2658 - end of helix Processing helix chain 'D' and resid 2675 through 2684 removed outlier: 4.511A pdb=" N PHE D2679 " --> pdb=" O THR D2675 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLY D2681 " --> pdb=" O LYS D2677 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ILE D2682 " --> pdb=" O LEU D2678 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N ASP D2684 " --> pdb=" O TRP D2680 " (cutoff:3.500A) Processing helix chain 'D' and resid 2741 through 2746 removed outlier: 5.104A pdb=" N VAL D2745 " --> pdb=" O GLU D2741 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ILE D2746 " --> pdb=" O THR D2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2741 through 2746' Processing helix chain 'D' and resid 2748 through 2774 removed outlier: 3.783A pdb=" N SER D2753 " --> pdb=" O GLU D2749 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N PHE D2754 " --> pdb=" O LYS D2750 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE D2755 " --> pdb=" O LEU D2751 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA D2759 " --> pdb=" O ILE D2755 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU D2760 " --> pdb=" O ASN D2756 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N HIS D2763 " --> pdb=" O ALA D2759 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU D2764 " --> pdb=" O GLU D2760 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS D2765 " --> pdb=" O TYR D2761 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TRP D2766 " --> pdb=" O THR D2762 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE D2768 " --> pdb=" O GLU D2764 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP D2769 " --> pdb=" O LYS D2765 " (cutoff:3.500A) Processing helix chain 'D' and resid 2798 through 2806 removed outlier: 3.510A pdb=" N GLU D2803 " --> pdb=" O GLU D2799 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ILE D2804 " --> pdb=" O LYS D2800 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR D2805 " --> pdb=" O ASP D2801 " (cutoff:3.500A) Processing helix chain 'D' and resid 2808 through 2818 removed outlier: 5.229A pdb=" N SER D2812 " --> pdb=" O PRO D2808 " (cutoff:3.500A) Processing helix chain 'D' and resid 2868 through 2898 removed outlier: 3.664A pdb=" N GLN D2872 " --> pdb=" O SER D2868 " (cutoff:3.500A) Processing helix chain 'D' and resid 2912 through 2930 removed outlier: 3.651A pdb=" N ASP D2919 " --> pdb=" O GLU D2915 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ARG D2920 " --> pdb=" O LYS D2916 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ALA D2923 " --> pdb=" O ASP D2919 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLN D2924 " --> pdb=" O ARG D2920 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU D2925 " --> pdb=" O GLU D2921 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU D2926 " --> pdb=" O LYS D2922 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS D2928 " --> pdb=" O GLN D2924 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N PHE D2929 " --> pdb=" O GLU D2925 " (cutoff:3.500A) Processing helix chain 'D' and resid 2947 through 2952 removed outlier: 7.305A pdb=" N ILE D2951 " --> pdb=" O ASP D2947 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU D2952 " --> pdb=" O THR D2948 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 2947 through 2952' Processing helix chain 'D' and resid 2955 through 2978 removed outlier: 4.395A pdb=" N PHE D2959 " --> pdb=" O PHE D2955 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU D2960 " --> pdb=" O ALA D2956 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLN D2961 " --> pdb=" O PHE D2957 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN D2962 " --> pdb=" O GLY D2958 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU D2972 " --> pdb=" O ASP D2968 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE D2973 " --> pdb=" O ILE D2969 " (cutoff:3.500A) Processing helix chain 'D' and resid 2991 through 2998 removed outlier: 4.064A pdb=" N ILE D2995 " --> pdb=" O HIS D2991 " (cutoff:3.500A) Processing helix chain 'D' and resid 3002 through 3014 Processing helix chain 'D' and resid 3032 through 3051 removed outlier: 3.929A pdb=" N LYS D3036 " --> pdb=" O SER D3032 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU D3037 " --> pdb=" O ASN D3033 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N MET D3038 " --> pdb=" O LYS D3034 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE D3039 " --> pdb=" O GLU D3035 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ARG D3051 " --> pdb=" O ALA D3047 " (cutoff:3.500A) Processing helix chain 'D' and resid 3060 through 3075 removed outlier: 4.329A pdb=" N ASN D3066 " --> pdb=" O PRO D3062 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N CYS D3067 " --> pdb=" O ALA D3063 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU D3068 " --> pdb=" O VAL D3064 " (cutoff:3.500A) Processing helix chain 'D' and resid 3086 through 3107 removed outlier: 4.393A pdb=" N PHE D3096 " --> pdb=" O LEU D3092 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE D3103 " --> pdb=" O ALA D3099 " (cutoff:3.500A) Processing helix chain 'D' and resid 3125 through 3151 removed outlier: 4.492A pdb=" N LEU D3129 " --> pdb=" O VAL D3125 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N THR D3130 " --> pdb=" O GLY D3126 " (cutoff:3.500A) Proline residue: D3138 - end of helix removed outlier: 3.778A pdb=" N THR D3141 " --> pdb=" O LEU D3137 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N THR D3142 " --> pdb=" O PRO D3138 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS D3150 " --> pdb=" O HIS D3146 " (cutoff:3.500A) Processing helix chain 'D' and resid 3159 through 3177 removed outlier: 6.528A pdb=" N VAL D3163 " --> pdb=" O ASP D3159 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR D3168 " --> pdb=" O SER D3164 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N TYR D3173 " --> pdb=" O LEU D3169 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N SER D3174 " --> pdb=" O CYS D3170 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU D3175 " --> pdb=" O SER D3171 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLY D3176 " --> pdb=" O ILE D3172 " (cutoff:3.500A) Processing helix chain 'D' and resid 3186 through 3201 removed outlier: 3.785A pdb=" N LEU D3197 " --> pdb=" O CYS D3193 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA D3198 " --> pdb=" O LEU D3194 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA D3199 " --> pdb=" O ALA D3195 " (cutoff:3.500A) Processing helix chain 'D' and resid 3207 through 3215 removed outlier: 4.664A pdb=" N ALA D3215 " --> pdb=" O ASN D3211 " (cutoff:3.500A) Processing helix chain 'D' and resid 3218 through 3223 removed outlier: 4.239A pdb=" N LYS D3222 " --> pdb=" O VAL D3218 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N SER D3223 " --> pdb=" O TYR D3219 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3218 through 3223' Processing helix chain 'D' and resid 3235 through 3241 removed outlier: 3.582A pdb=" N MET D3239 " --> pdb=" O SER D3235 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N CYS D3240 " --> pdb=" O VAL D3236 " (cutoff:3.500A) Proline residue: D3241 - end of helix No H-bonds generated for 'chain 'D' and resid 3235 through 3241' Processing helix chain 'D' and resid 3245 through 3260 removed outlier: 3.988A pdb=" N GLU D3258 " --> pdb=" O GLY D3254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER D3259 " --> pdb=" O GLY D3255 " (cutoff:3.500A) Processing helix chain 'D' and resid 3267 through 3288 removed outlier: 4.392A pdb=" N GLU D3271 " --> pdb=" O PRO D3267 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ILE D3272 " --> pdb=" O HIS D3268 " (cutoff:3.500A) Proline residue: D3275 - end of helix removed outlier: 3.504A pdb=" N CYS D3278 " --> pdb=" O LEU D3274 " (cutoff:3.500A) Proline residue: D3282 - end of helix removed outlier: 4.547A pdb=" N GLU D3286 " --> pdb=" O PRO D3282 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ARG D3287 " --> pdb=" O ARG D3283 " (cutoff:3.500A) Processing helix chain 'D' and resid 3308 through 3327 removed outlier: 4.244A pdb=" N LEU D3327 " --> pdb=" O ILE D3323 " (cutoff:3.500A) Processing helix chain 'D' and resid 3334 through 3349 removed outlier: 3.727A pdb=" N LEU D3338 " --> pdb=" O TRP D3334 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLN D3343 " --> pdb=" O ALA D3339 " (cutoff:3.500A) Proline residue: D3344 - end of helix removed outlier: 3.764A pdb=" N SER D3347 " --> pdb=" O GLN D3343 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG D3348 " --> pdb=" O PRO D3344 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA D3349 " --> pdb=" O ILE D3345 " (cutoff:3.500A) Processing helix chain 'D' and resid 3351 through 3372 removed outlier: 4.361A pdb=" N HIS D3355 " --> pdb=" O PRO D3351 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE D3358 " --> pdb=" O LEU D3354 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ILE D3359 " --> pdb=" O HIS D3355 " (cutoff:3.500A) Proline residue: D3360 - end of helix removed outlier: 3.678A pdb=" N GLY D3370 " --> pdb=" O ARG D3366 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N LYS D3371 " --> pdb=" O LYS D3367 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N VAL D3372 " --> pdb=" O ARG D3368 " (cutoff:3.500A) Processing helix chain 'D' and resid 3374 through 3381 removed outlier: 4.055A pdb=" N GLN D3378 " --> pdb=" O ALA D3374 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU D3379 " --> pdb=" O GLU D3375 " (cutoff:3.500A) Processing helix chain 'D' and resid 3388 through 3420 removed outlier: 3.988A pdb=" N VAL D3400 " --> pdb=" O ASP D3396 " (cutoff:3.500A) Proline residue: D3410 - end of helix removed outlier: 3.800A pdb=" N ARG D3414 " --> pdb=" O PRO D3410 " (cutoff:3.500A) Processing helix chain 'D' and resid 3421 through 3427 Proline residue: D3427 - end of helix Processing helix chain 'D' and resid 3428 through 3448 removed outlier: 3.740A pdb=" N LYS D3447 " --> pdb=" O ILE D3443 " (cutoff:3.500A) Processing helix chain 'D' and resid 3449 through 3463 removed outlier: 3.759A pdb=" N PHE D3458 " --> pdb=" O GLU D3454 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL D3460 " --> pdb=" O GLN D3456 " (cutoff:3.500A) Processing helix chain 'D' and resid 3508 through 3526 removed outlier: 3.667A pdb=" N ALA D3512 " --> pdb=" O SER D3508 " (cutoff:3.500A) Proline residue: D3519 - end of helix removed outlier: 3.644A pdb=" N CYS D3525 " --> pdb=" O GLY D3521 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ALA D3526 " --> pdb=" O LEU D3522 " (cutoff:3.500A) Processing helix chain 'D' and resid 3527 through 3543 removed outlier: 4.818A pdb=" N ASP D3531 " --> pdb=" O PRO D3527 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LEU D3532 " --> pdb=" O THR D3528 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA D3541 " --> pdb=" O LYS D3537 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU D3542 " --> pdb=" O THR D3538 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS D3543 " --> pdb=" O ARG D3539 " (cutoff:3.500A) Processing helix chain 'D' and resid 3545 through 3557 removed outlier: 3.858A pdb=" N ASN D3556 " --> pdb=" O PHE D3552 " (cutoff:3.500A) Processing helix chain 'D' and resid 3562 through 3567 removed outlier: 3.900A pdb=" N SER D3566 " --> pdb=" O LYS D3562 " (cutoff:3.500A) Proline residue: D3567 - end of helix No H-bonds generated for 'chain 'D' and resid 3562 through 3567' Processing helix chain 'D' and resid 3568 through 3579 removed outlier: 3.783A pdb=" N GLN D3572 " --> pdb=" O SER D3568 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET D3573 " --> pdb=" O LEU D3569 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU D3575 " --> pdb=" O TRP D3571 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR D3576 " --> pdb=" O GLN D3572 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY D3578 " --> pdb=" O ALA D3574 " (cutoff:3.500A) Processing helix chain 'D' and resid 3588 through 3611 removed outlier: 4.070A pdb=" N ALA D3601 " --> pdb=" O GLN D3597 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N HIS D3611 " --> pdb=" O GLU D3607 " (cutoff:3.500A) Processing helix chain 'D' and resid 3645 through 3661 removed outlier: 3.808A pdb=" N CYS D3650 " --> pdb=" O THR D3646 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN D3651 " --> pdb=" O HIS D3647 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU D3655 " --> pdb=" O ASN D3651 " (cutoff:3.500A) Processing helix chain 'D' and resid 3669 through 3681 removed outlier: 3.565A pdb=" N MET D3673 " --> pdb=" O PHE D3669 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ILE D3674 " --> pdb=" O GLU D3670 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA D3680 " --> pdb=" O ASP D3676 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N GLY D3681 " --> pdb=" O LEU D3677 " (cutoff:3.500A) Processing helix chain 'D' and resid 3696 through 3711 removed outlier: 3.625A pdb=" N PHE D3705 " --> pdb=" O LEU D3701 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR D3711 " --> pdb=" O ARG D3707 " (cutoff:3.500A) Processing helix chain 'D' and resid 3719 through 3735 removed outlier: 3.895A pdb=" N MET D3723 " --> pdb=" O ASP D3719 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA D3724 " --> pdb=" O TYR D3720 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR D3725 " --> pdb=" O LEU D3721 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER D3732 " --> pdb=" O ILE D3728 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N CYS D3733 " --> pdb=" O MET D3729 " (cutoff:3.500A) Processing helix chain 'D' and resid 3752 through 3771 removed outlier: 4.043A pdb=" N ARG D3762 " --> pdb=" O MET D3758 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU D3763 " --> pdb=" O GLU D3759 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU D3764 " --> pdb=" O LYS D3760 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N TYR D3765 " --> pdb=" O GLN D3761 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN D3766 " --> pdb=" O ARG D3762 " (cutoff:3.500A) Processing helix chain 'D' and resid 3775 through 3787 removed outlier: 4.122A pdb=" N VAL D3779 " --> pdb=" O ALA D3775 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LEU D3780 " --> pdb=" O ALA D3776 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET D3782 " --> pdb=" O MET D3778 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILE D3783 " --> pdb=" O VAL D3779 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER D3784 " --> pdb=" O LEU D3780 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS D3787 " --> pdb=" O ILE D3783 " (cutoff:3.500A) Processing helix chain 'D' and resid 3791 through 3806 removed outlier: 3.717A pdb=" N SER D3795 " --> pdb=" O GLY D3791 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN D3806 " --> pdb=" O ILE D3802 " (cutoff:3.500A) Processing helix chain 'D' and resid 3809 through 3824 removed outlier: 3.571A pdb=" N LYS D3824 " --> pdb=" O LEU D3820 " (cutoff:3.500A) Processing helix chain 'D' and resid 3826 through 3839 removed outlier: 6.826A pdb=" N GLN D3830 " --> pdb=" O VAL D3826 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR D3838 " --> pdb=" O ALA D3834 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS D3839 " --> pdb=" O LEU D3835 " (cutoff:3.500A) Processing helix chain 'D' and resid 3843 through 3857 removed outlier: 4.505A pdb=" N GLY D3857 " --> pdb=" O ALA D3853 " (cutoff:3.500A) Processing helix chain 'D' and resid 3863 through 3869 removed outlier: 5.157A pdb=" N ASN D3867 " --> pdb=" O GLY D3863 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG D3868 " --> pdb=" O THR D3864 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N GLN D3869 " --> pdb=" O VAL D3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3863 through 3869' Processing helix chain 'D' and resid 3870 through 3875 removed outlier: 4.528A pdb=" N VAL D3874 " --> pdb=" O ASN D3870 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N MET D3875 " --> pdb=" O GLY D3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 3870 through 3875' Processing helix chain 'D' and resid 3877 through 3893 removed outlier: 4.089A pdb=" N CYS D3892 " --> pdb=" O LEU D3888 " (cutoff:3.500A) Processing helix chain 'D' and resid 3896 through 3905 removed outlier: 6.518A pdb=" N GLN D3900 " --> pdb=" O ASN D3896 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ASN D3901 " --> pdb=" O ASN D3897 " (cutoff:3.500A) Processing helix chain 'D' and resid 3914 through 3939 removed outlier: 3.551A pdb=" N CYS D3918 " --> pdb=" O ASN D3914 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL D3920 " --> pdb=" O ILE D3916 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLY D3939 " --> pdb=" O TRP D3935 " (cutoff:3.500A) Processing helix chain 'D' and resid 3944 through 3970 removed outlier: 3.853A pdb=" N TYR D3968 " --> pdb=" O SER D3964 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ILE D3969 " --> pdb=" O LEU D3965 " (cutoff:3.500A) Processing helix chain 'D' and resid 3973 through 3984 removed outlier: 3.628A pdb=" N HIS D3982 " --> pdb=" O GLN D3978 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N ARG D3984 " --> pdb=" O LEU D3980 " (cutoff:3.500A) Processing helix chain 'D' and resid 3985 through 4004 removed outlier: 3.667A pdb=" N ALA D3997 " --> pdb=" O LEU D3993 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N HIS D3998 " --> pdb=" O HIS D3994 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N MET D3999 " --> pdb=" O VAL D3995 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET D4000 " --> pdb=" O PHE D3996 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET D4001 " --> pdb=" O ALA D3997 " (cutoff:3.500A) Processing helix chain 'D' and resid 4009 through 4032 removed outlier: 3.512A pdb=" N ASP D4022 " --> pdb=" O ASP D4018 " (cutoff:3.500A) Processing helix chain 'D' and resid 4038 through 4052 removed outlier: 6.440A pdb=" N ARG D4042 " --> pdb=" O GLY D4038 " (cutoff:3.500A) Processing helix chain 'D' and resid 4053 through 4075 removed outlier: 5.300A pdb=" N MET D4057 " --> pdb=" O SER D4053 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU D4059 " --> pdb=" O VAL D4055 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N PHE D4062 " --> pdb=" O ILE D4058 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS D4069 " --> pdb=" O PHE D4065 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N GLY D4073 " --> pdb=" O LYS D4069 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER D4074 " --> pdb=" O ASP D4070 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLU D4075 " --> pdb=" O ILE D4071 " (cutoff:3.500A) Processing helix chain 'D' and resid 4095 through 4101 removed outlier: 3.790A pdb=" N SER D4099 " --> pdb=" O LYS D4095 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN D4100 " --> pdb=" O ALA D4096 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS D4101 " --> pdb=" O MET D4097 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 4095 through 4101' Processing helix chain 'D' and resid 4105 through 4115 removed outlier: 4.382A pdb=" N GLN D4109 " --> pdb=" O GLY D4105 " (cutoff:3.500A) Processing helix chain 'D' and resid 4125 through 4136 removed outlier: 4.015A pdb=" N ALA D4129 " --> pdb=" O PHE D4125 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASN D4130 " --> pdb=" O GLU D4126 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG D4131 " --> pdb=" O GLU D4127 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N PHE D4132 " --> pdb=" O PHE D4128 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLN D4133 " --> pdb=" O ALA D4129 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLU D4134 " --> pdb=" O ASN D4130 " (cutoff:3.500A) Proline residue: D4135 - end of helix No H-bonds generated for 'chain 'D' and resid 4125 through 4136' Processing helix chain 'D' and resid 4137 through 4155 Proline residue: D4155 - end of helix Processing helix chain 'D' and resid 4157 through 4168 removed outlier: 3.522A pdb=" N ASN D4162 " --> pdb=" O PRO D4158 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N PHE D4163 " --> pdb=" O ARG D4159 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU D4164 " --> pdb=" O LEU D4160 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N GLU D4165 " --> pdb=" O ARG D4161 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU D4166 " --> pdb=" O ASN D4162 " (cutoff:3.500A) Processing helix chain 'D' and resid 4169 through 4179 Proline residue: D4176 - end of helix removed outlier: 5.464A pdb=" N GLY D4179 " --> pdb=" O ARG D4175 " (cutoff:3.500A) Processing helix chain 'D' and resid 4198 through 4207 removed outlier: 3.659A pdb=" N GLU D4206 " --> pdb=" O ARG D4202 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET D4207 " --> pdb=" O ALA D4203 " (cutoff:3.500A) Processing helix chain 'D' and resid 4208 through 4224 removed outlier: 3.528A pdb=" N ARG D4215 " --> pdb=" O LYS D4211 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP D4220 " --> pdb=" O GLN D4216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL D4222 " --> pdb=" O ILE D4218 " (cutoff:3.500A) Processing helix chain 'D' and resid 4229 through 4252 removed outlier: 4.683A pdb=" N LEU D4233 " --> pdb=" O GLU D4229 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N PHE D4234 " --> pdb=" O LYS D4230 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE D4243 " --> pdb=" O GLU D4239 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE D4251 " --> pdb=" O ILE D4247 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N SER D4252 " --> pdb=" O ALA D4248 " (cutoff:3.500A) Processing helix chain 'D' and resid 4540 through 4559 removed outlier: 4.019A pdb=" N GLU D4545 " --> pdb=" O TRP D4541 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N VAL D4546 " --> pdb=" O GLY D4542 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLN D4547 " --> pdb=" O GLU D4543 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN D4558 " --> pdb=" O TYR D4554 " (cutoff:3.500A) Processing helix chain 'D' and resid 4560 through 4579 removed outlier: 3.827A pdb=" N LEU D4567 " --> pdb=" O ARG D4563 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE D4568 " --> pdb=" O PHE D4564 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU D4578 " --> pdb=" O ASN D4574 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N PHE D4579 " --> pdb=" O PHE D4575 " (cutoff:3.500A) Processing helix chain 'D' and resid 4640 through 4684 removed outlier: 3.758A pdb=" N TRP D4644 " --> pdb=" O GLU D4640 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N VAL D4666 " --> pdb=" O ASN D4662 " (cutoff:3.500A) Proline residue: D4667 - end of helix Processing helix chain 'D' and resid 4696 through 4709 removed outlier: 3.603A pdb=" N ARG D4703 " --> pdb=" O GLY D4699 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU D4704 " --> pdb=" O GLN D4700 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N VAL D4705 " --> pdb=" O TRP D4701 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU D4706 " --> pdb=" O ASP D4702 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASN D4707 " --> pdb=" O ARG D4703 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N THR D4708 " --> pdb=" O LEU D4704 " (cutoff:3.500A) Proline residue: D4709 - end of helix Processing helix chain 'D' and resid 4719 through 4729 removed outlier: 3.993A pdb=" N LEU D4725 " --> pdb=" O LYS D4721 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP D4726 " --> pdb=" O ARG D4722 " (cutoff:3.500A) Processing helix chain 'D' and resid 4733 through 4742 Processing helix chain 'D' and resid 4745 through 4752 removed outlier: 4.123A pdb=" N ILE D4750 " --> pdb=" O ALA D4746 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR D4751 " --> pdb=" O SER D4747 " (cutoff:3.500A) Processing helix chain 'D' and resid 4765 through 4770 removed outlier: 4.643A pdb=" N MET D4769 " --> pdb=" O LEU D4765 " (cutoff:3.500A) Processing helix chain 'D' and resid 4772 through 4786 removed outlier: 3.557A pdb=" N ASP D4786 " --> pdb=" O VAL D4782 " (cutoff:3.500A) Processing helix chain 'D' and resid 4787 through 4804 removed outlier: 3.506A pdb=" N MET D4798 " --> pdb=" O TRP D4794 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS D4803 " --> pdb=" O SER D4799 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR D4804 " --> pdb=" O LEU D4800 " (cutoff:3.500A) Processing helix chain 'D' and resid 4808 through 4817 removed outlier: 4.614A pdb=" N HIS D4812 " --> pdb=" O PHE D4808 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU D4813 " --> pdb=" O PHE D4809 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU D4814 " --> pdb=" O ALA D4810 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP D4815 " --> pdb=" O ALA D4811 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALA D4817 " --> pdb=" O LEU D4813 " (cutoff:3.500A) Processing helix chain 'D' and resid 4820 through 4833 removed outlier: 3.665A pdb=" N ILE D4826 " --> pdb=" O THR D4822 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU D4827 " --> pdb=" O LEU D4823 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL D4830 " --> pdb=" O ILE D4826 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N THR D4831 " --> pdb=" O LEU D4827 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN D4833 " --> pdb=" O SER D4829 " (cutoff:3.500A) Processing helix chain 'D' and resid 4834 through 4858 removed outlier: 3.692A pdb=" N TYR D4849 " --> pdb=" O ALA D4845 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR D4851 " --> pdb=" O VAL D4847 " (cutoff:3.500A) Processing helix chain 'D' and resid 4878 through 4893 removed outlier: 3.620A pdb=" N GLY D4890 " --> pdb=" O HIS D4886 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL D4891 " --> pdb=" O MET D4887 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ARG D4892 " --> pdb=" O TYR D4888 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ALA D4893 " --> pdb=" O VAL D4889 " (cutoff:3.500A) Processing helix chain 'D' and resid 4897 through 4902 removed outlier: 3.559A pdb=" N ILE D4901 " --> pdb=" O ILE D4897 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N GLU D4902 " --> pdb=" O GLY D4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 4897 through 4902' Processing helix chain 'D' and resid 4909 through 4924 removed outlier: 3.646A pdb=" N PHE D4916 " --> pdb=" O TYR D4912 " (cutoff:3.500A) Processing helix chain 'D' and resid 4928 through 4953 removed outlier: 4.405A pdb=" N ILE D4936 " --> pdb=" O ILE D4932 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE D4937 " --> pdb=" O GLN D4933 " (cutoff:3.500A) Processing helix chain 'D' and resid 4964 through 4970 removed outlier: 4.228A pdb=" N PHE D4968 " --> pdb=" O GLY D4964 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR D4970 " --> pdb=" O ASP D4966 " (cutoff:3.500A) Processing helix chain 'D' and resid 4973 through 4982 Processing helix chain 'D' and resid 4984 through 4998 removed outlier: 6.715A pdb=" N TYR D4988 " --> pdb=" O ASN D4984 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N MET D4989 " --> pdb=" O LEU D4985 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET D4993 " --> pdb=" O MET D4989 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR D4994 " --> pdb=" O PHE D4990 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU D4995 " --> pdb=" O PHE D4991 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE D4996 " --> pdb=" O LEU D4992 " (cutoff:3.500A) Processing helix chain 'D' and resid 5004 through 5017 removed outlier: 3.789A pdb=" N MET D5013 " --> pdb=" O TYR D5009 " (cutoff:3.500A) Processing helix chain 'D' and resid 5027 through 5033 removed outlier: 6.700A pdb=" N GLN D5031 " --> pdb=" O CYS D5027 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N TYR D5032 " --> pdb=" O PHE D5028 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 577 removed outlier: 3.819A pdb=" N ASN D 576 " --> pdb=" O GLU D 573 " (cutoff:3.500A) Processing helix chain 'D' and resid 1613 through 1618 removed outlier: 5.007A pdb=" N GLU D1616 " --> pdb=" O LEU D1613 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N THR D1617 " --> pdb=" O GLN D1614 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N ARG D1618 " --> pdb=" O VAL D1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1613 through 1618' Processing helix chain 'D' and resid 2219 through 2224 removed outlier: 4.338A pdb=" N ILE D2223 " --> pdb=" O THR D2220 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG D2224 " --> pdb=" O LYS D2221 " (cutoff:3.500A) Processing helix chain 'D' and resid 4685 through 4690 Processing helix chain 'E' and resid 38 through 43 removed outlier: 4.299A pdb=" N ARG E 42 " --> pdb=" O SER E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 56 through 67 removed outlier: 3.952A pdb=" N MET E 66 " --> pdb=" O GLY E 62 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N SER E 67 " --> pdb=" O ALA E 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.299A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.952A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 38 through 43 removed outlier: 4.299A pdb=" N ARG G 42 " --> pdb=" O SER G 38 " (cutoff:3.500A) Processing helix chain 'G' and resid 56 through 67 removed outlier: 3.953A pdb=" N MET G 66 " --> pdb=" O GLY G 62 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N SER G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.299A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.953A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 52 removed outlier: 5.610A pdb=" N LYS A 34 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ASP A 18 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 8.153A pdb=" N CYS A 66 " --> pdb=" O ALA A 112 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N LEU A 108 " --> pdb=" O GLU A 70 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 118 through 122 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'A' and resid 148 through 153 No H-bonds generated for sheet with id= 3 Processing sheet with id= 4, first strand: chain 'A' and resid 180 through 184 removed outlier: 3.983A pdb=" N HIS A 181 " --> pdb=" O ASP A 192 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP A 192 " --> pdb=" O HIS A 181 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 220 through 224 Processing sheet with id= 6, first strand: chain 'A' and resid 260 through 264 removed outlier: 14.642A pdb=" N LEU A 280 " --> pdb=" O LEU A 293 " (cutoff:3.500A) removed outlier: 10.596A pdb=" N LEU A 293 " --> pdb=" O LEU A 280 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ILE A 282 " --> pdb=" O LEU A 291 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 314 through 317 removed outlier: 3.590A pdb=" N PHE A 347 " --> pdb=" O ARG A 317 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A' and resid 681 through 685 removed outlier: 7.004A pdb=" N HIS A 681 " --> pdb=" O SER A 784 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER A 784 " --> pdb=" O HIS A 681 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG A 683 " --> pdb=" O SER A 782 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N TRP A1626 " --> pdb=" O PHE A 791 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE A 791 " --> pdb=" O TRP A1626 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU A 792 " --> pdb=" O GLU A 665 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU A 665 " --> pdb=" O LEU A 792 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N VAL A 743 " --> pdb=" O ASN A 760 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP A 749 " --> pdb=" O SER A 754 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER A 754 " --> pdb=" O ASP A 749 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'A' and resid 766 through 769 removed outlier: 3.558A pdb=" N ILE A1516 " --> pdb=" O PHE A1529 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N CYS A1518 " --> pdb=" O MET A1527 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N MET A1527 " --> pdb=" O CYS A1518 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 830 through 833 removed outlier: 3.828A pdb=" N GLY A 836 " --> pdb=" O GLY A 833 " (cutoff:3.500A) removed outlier: 10.939A pdb=" N GLY A 836 " --> pdb=" O ASN A1203 " (cutoff:3.500A) removed outlier: 8.738A pdb=" N ASN A1203 " --> pdb=" O GLY A 836 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N HIS A 838 " --> pdb=" O HIS A1201 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N HIS A1201 " --> pdb=" O HIS A 838 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VAL A 840 " --> pdb=" O VAL A1199 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N VAL A1199 " --> pdb=" O VAL A 840 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N VAL A1199 " --> pdb=" O VAL A1095 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A1095 " --> pdb=" O VAL A1199 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASN A1203 " --> pdb=" O GLU A1091 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU A1091 " --> pdb=" O ASN A1203 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N TRP A1088 " --> pdb=" O ILE A1153 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE A1153 " --> pdb=" O TRP A1088 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY A1150 " --> pdb=" O THR A1163 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE A1161 " --> pdb=" O MET A1152 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'A' and resid 1129 through 1132 removed outlier: 3.626A pdb=" N ASN A1125 " --> pdb=" O GLN A1130 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N VAL A1123 " --> pdb=" O TRP A1132 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N TRP A1104 " --> pdb=" O TYR A1122 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY A1126 " --> pdb=" O MET A1100 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N MET A1100 " --> pdb=" O GLY A1126 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLU A1099 " --> pdb=" O GLY A1195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ARG A1101 " --> pdb=" O SER A1193 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA A1077 " --> pdb=" O PRO A1190 " (cutoff:3.500A) removed outlier: 10.919A pdb=" N VAL A1072 " --> pdb=" O SER A1241 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N SER A1241 " --> pdb=" O VAL A1072 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ILE A1074 " --> pdb=" O SER A1239 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 1244 through 1247 removed outlier: 3.578A pdb=" N GLU A1285 " --> pdb=" O MET A1462 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET A1462 " --> pdb=" O GLU A1285 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU A1289 " --> pdb=" O HIS A1458 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N HIS A1458 " --> pdb=" O LEU A1289 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR A1457 " --> pdb=" O GLY A1497 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLN A1459 " --> pdb=" O VAL A1495 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL A1495 " --> pdb=" O GLN A1459 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N TYR A1493 " --> pdb=" O ASP A1461 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 1257 through 1263 removed outlier: 3.793A pdb=" N VAL A1474 " --> pdb=" O PRO A1268 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N ARG A1470 " --> pdb=" O LEU A1272 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA A1471 " --> pdb=" O SER A1486 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER A1486 " --> pdb=" O ALA A1471 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR A1473 " --> pdb=" O HIS A1484 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 1087 through 1090 removed outlier: 4.084A pdb=" N GLU A1224 " --> pdb=" O ARG A1087 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.610A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ASP B 18 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N CYS B 66 " --> pdb=" O ALA B 112 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 118 through 122 No H-bonds generated for sheet with id= 16 Processing sheet with id= 17, first strand: chain 'B' and resid 148 through 153 No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'B' and resid 180 through 184 removed outlier: 3.982A pdb=" N HIS B 181 " --> pdb=" O ASP B 192 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP B 192 " --> pdb=" O HIS B 181 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 220 through 224 Processing sheet with id= 20, first strand: chain 'B' and resid 260 through 264 removed outlier: 14.642A pdb=" N LEU B 280 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 10.597A pdb=" N LEU B 293 " --> pdb=" O LEU B 280 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ILE B 282 " --> pdb=" O LEU B 291 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 314 through 317 removed outlier: 3.590A pdb=" N PHE B 347 " --> pdb=" O ARG B 317 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 681 through 685 removed outlier: 7.006A pdb=" N HIS B 681 " --> pdb=" O SER B 784 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER B 784 " --> pdb=" O HIS B 681 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG B 683 " --> pdb=" O SER B 782 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N TRP B1626 " --> pdb=" O PHE B 791 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE B 791 " --> pdb=" O TRP B1626 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU B 792 " --> pdb=" O GLU B 665 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU B 665 " --> pdb=" O LEU B 792 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL B 743 " --> pdb=" O ASN B 760 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP B 749 " --> pdb=" O SER B 754 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N SER B 754 " --> pdb=" O ASP B 749 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'B' and resid 766 through 769 removed outlier: 3.559A pdb=" N ILE B1516 " --> pdb=" O PHE B1529 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N CYS B1518 " --> pdb=" O MET B1527 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N MET B1527 " --> pdb=" O CYS B1518 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'B' and resid 830 through 833 removed outlier: 3.827A pdb=" N GLY B 836 " --> pdb=" O GLY B 833 " (cutoff:3.500A) removed outlier: 10.940A pdb=" N GLY B 836 " --> pdb=" O ASN B1203 " (cutoff:3.500A) removed outlier: 8.739A pdb=" N ASN B1203 " --> pdb=" O GLY B 836 " (cutoff:3.500A) removed outlier: 7.557A pdb=" N HIS B 838 " --> pdb=" O HIS B1201 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N HIS B1201 " --> pdb=" O HIS B 838 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N VAL B 840 " --> pdb=" O VAL B1199 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N VAL B1199 " --> pdb=" O VAL B 840 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B1095 " --> pdb=" O VAL B1199 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASN B1203 " --> pdb=" O GLU B1091 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU B1091 " --> pdb=" O ASN B1203 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N TRP B1088 " --> pdb=" O ILE B1153 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE B1153 " --> pdb=" O TRP B1088 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY B1150 " --> pdb=" O THR B1163 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE B1161 " --> pdb=" O MET B1152 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'B' and resid 1129 through 1132 removed outlier: 3.627A pdb=" N ASN B1125 " --> pdb=" O GLN B1130 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N TRP B1104 " --> pdb=" O TYR B1122 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 10.919A pdb=" N VAL B1072 " --> pdb=" O SER B1241 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N SER B1241 " --> pdb=" O VAL B1072 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'B' and resid 1244 through 1247 removed outlier: 3.578A pdb=" N GLU B1285 " --> pdb=" O MET B1462 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N MET B1462 " --> pdb=" O GLU B1285 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU B1289 " --> pdb=" O HIS B1458 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N HIS B1458 " --> pdb=" O LEU B1289 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N TYR B1457 " --> pdb=" O GLY B1497 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLN B1459 " --> pdb=" O VAL B1495 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL B1495 " --> pdb=" O GLN B1459 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N TYR B1493 " --> pdb=" O ASP B1461 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'B' and resid 1257 through 1263 removed outlier: 3.793A pdb=" N VAL B1474 " --> pdb=" O PRO B1268 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N ARG B1470 " --> pdb=" O LEU B1272 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA B1471 " --> pdb=" O SER B1486 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER B1486 " --> pdb=" O ALA B1471 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR B1473 " --> pdb=" O HIS B1484 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'B' and resid 1087 through 1090 removed outlier: 4.085A pdb=" N GLU B1224 " --> pdb=" O ARG B1087 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'C' and resid 47 through 52 removed outlier: 5.611A pdb=" N LYS C 34 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ASP C 18 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 8.153A pdb=" N CYS C 66 " --> pdb=" O ALA C 112 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N LEU C 108 " --> pdb=" O GLU C 70 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'C' and resid 118 through 122 No H-bonds generated for sheet with id= 30 Processing sheet with id= 31, first strand: chain 'C' and resid 148 through 153 No H-bonds generated for sheet with id= 31 Processing sheet with id= 32, first strand: chain 'C' and resid 180 through 184 removed outlier: 3.982A pdb=" N HIS C 181 " --> pdb=" O ASP C 192 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP C 192 " --> pdb=" O HIS C 181 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'C' and resid 220 through 224 Processing sheet with id= 34, first strand: chain 'C' and resid 260 through 264 removed outlier: 14.642A pdb=" N LEU C 280 " --> pdb=" O LEU C 293 " (cutoff:3.500A) removed outlier: 10.597A pdb=" N LEU C 293 " --> pdb=" O LEU C 280 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ILE C 282 " --> pdb=" O LEU C 291 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'C' and resid 314 through 317 removed outlier: 3.591A pdb=" N PHE C 347 " --> pdb=" O ARG C 317 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'C' and resid 681 through 685 removed outlier: 7.005A pdb=" N HIS C 681 " --> pdb=" O SER C 784 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER C 784 " --> pdb=" O HIS C 681 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG C 683 " --> pdb=" O SER C 782 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N TRP C1626 " --> pdb=" O PHE C 791 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE C 791 " --> pdb=" O TRP C1626 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU C 792 " --> pdb=" O GLU C 665 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU C 665 " --> pdb=" O LEU C 792 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N VAL C 743 " --> pdb=" O ASN C 760 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP C 749 " --> pdb=" O SER C 754 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER C 754 " --> pdb=" O ASP C 749 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'C' and resid 766 through 769 removed outlier: 3.559A pdb=" N ILE C1516 " --> pdb=" O PHE C1529 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N CYS C1518 " --> pdb=" O MET C1527 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N MET C1527 " --> pdb=" O CYS C1518 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'C' and resid 830 through 833 removed outlier: 3.827A pdb=" N GLY C 836 " --> pdb=" O GLY C 833 " (cutoff:3.500A) removed outlier: 10.940A pdb=" N GLY C 836 " --> pdb=" O ASN C1203 " (cutoff:3.500A) removed outlier: 8.738A pdb=" N ASN C1203 " --> pdb=" O GLY C 836 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N HIS C 838 " --> pdb=" O HIS C1201 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N HIS C1201 " --> pdb=" O HIS C 838 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N VAL C 840 " --> pdb=" O VAL C1199 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL C1199 " --> pdb=" O VAL C 840 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N VAL C1199 " --> pdb=" O VAL C1095 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL C1095 " --> pdb=" O VAL C1199 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASN C1203 " --> pdb=" O GLU C1091 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU C1091 " --> pdb=" O ASN C1203 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N TRP C1088 " --> pdb=" O ILE C1153 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE C1153 " --> pdb=" O TRP C1088 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY C1150 " --> pdb=" O THR C1163 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE C1161 " --> pdb=" O MET C1152 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'C' and resid 1129 through 1132 removed outlier: 3.625A pdb=" N ASN C1125 " --> pdb=" O GLN C1130 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL C1123 " --> pdb=" O TRP C1132 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N TRP C1104 " --> pdb=" O TYR C1122 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY C1126 " --> pdb=" O MET C1100 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N MET C1100 " --> pdb=" O GLY C1126 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLU C1099 " --> pdb=" O GLY C1195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ARG C1101 " --> pdb=" O SER C1193 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA C1077 " --> pdb=" O PRO C1190 " (cutoff:3.500A) removed outlier: 10.919A pdb=" N VAL C1072 " --> pdb=" O SER C1241 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N SER C1241 " --> pdb=" O VAL C1072 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ILE C1074 " --> pdb=" O SER C1239 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'C' and resid 1244 through 1247 removed outlier: 3.579A pdb=" N GLU C1285 " --> pdb=" O MET C1462 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET C1462 " --> pdb=" O GLU C1285 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU C1289 " --> pdb=" O HIS C1458 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N HIS C1458 " --> pdb=" O LEU C1289 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N TYR C1457 " --> pdb=" O GLY C1497 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLN C1459 " --> pdb=" O VAL C1495 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL C1495 " --> pdb=" O GLN C1459 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N TYR C1493 " --> pdb=" O ASP C1461 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'C' and resid 1257 through 1263 removed outlier: 3.793A pdb=" N VAL C1474 " --> pdb=" O PRO C1268 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N ARG C1470 " --> pdb=" O LEU C1272 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA C1471 " --> pdb=" O SER C1486 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER C1486 " --> pdb=" O ALA C1471 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR C1473 " --> pdb=" O HIS C1484 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'C' and resid 1087 through 1090 removed outlier: 4.084A pdb=" N GLU C1224 " --> pdb=" O ARG C1087 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'D' and resid 47 through 52 removed outlier: 5.610A pdb=" N LYS D 34 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ASP D 18 " --> pdb=" O LEU D 69 " (cutoff:3.500A) removed outlier: 8.153A pdb=" N CYS D 66 " --> pdb=" O ALA D 112 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N LEU D 108 " --> pdb=" O GLU D 70 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'D' and resid 118 through 122 No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'D' and resid 148 through 153 No H-bonds generated for sheet with id= 45 Processing sheet with id= 46, first strand: chain 'D' and resid 180 through 184 removed outlier: 3.982A pdb=" N HIS D 181 " --> pdb=" O ASP D 192 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP D 192 " --> pdb=" O HIS D 181 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'D' and resid 220 through 224 Processing sheet with id= 48, first strand: chain 'D' and resid 260 through 264 removed outlier: 14.642A pdb=" N LEU D 280 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 10.596A pdb=" N LEU D 293 " --> pdb=" O LEU D 280 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ILE D 282 " --> pdb=" O LEU D 291 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'D' and resid 314 through 317 removed outlier: 3.590A pdb=" N PHE D 347 " --> pdb=" O ARG D 317 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'D' and resid 681 through 685 removed outlier: 7.005A pdb=" N HIS D 681 " --> pdb=" O SER D 784 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER D 784 " --> pdb=" O HIS D 681 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG D 683 " --> pdb=" O SER D 782 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N TRP D1626 " --> pdb=" O PHE D 791 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE D 791 " --> pdb=" O TRP D1626 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU D 792 " --> pdb=" O GLU D 665 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU D 665 " --> pdb=" O LEU D 792 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL D 743 " --> pdb=" O ASN D 760 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP D 749 " --> pdb=" O SER D 754 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER D 754 " --> pdb=" O ASP D 749 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'D' and resid 766 through 769 removed outlier: 3.559A pdb=" N ILE D1516 " --> pdb=" O PHE D1529 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N CYS D1518 " --> pdb=" O MET D1527 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N MET D1527 " --> pdb=" O CYS D1518 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'D' and resid 830 through 833 removed outlier: 3.827A pdb=" N GLY D 836 " --> pdb=" O GLY D 833 " (cutoff:3.500A) removed outlier: 10.940A pdb=" N GLY D 836 " --> pdb=" O ASN D1203 " (cutoff:3.500A) removed outlier: 8.739A pdb=" N ASN D1203 " --> pdb=" O GLY D 836 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N HIS D 838 " --> pdb=" O HIS D1201 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N HIS D1201 " --> pdb=" O HIS D 838 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VAL D 840 " --> pdb=" O VAL D1199 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL D1199 " --> pdb=" O VAL D 840 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL D1199 " --> pdb=" O VAL D1095 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL D1095 " --> pdb=" O VAL D1199 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASN D1203 " --> pdb=" O GLU D1091 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU D1091 " --> pdb=" O ASN D1203 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N TRP D1088 " --> pdb=" O ILE D1153 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE D1153 " --> pdb=" O TRP D1088 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY D1150 " --> pdb=" O THR D1163 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE D1161 " --> pdb=" O MET D1152 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'D' and resid 1129 through 1132 removed outlier: 3.626A pdb=" N ASN D1125 " --> pdb=" O GLN D1130 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL D1123 " --> pdb=" O TRP D1132 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N TRP D1104 " --> pdb=" O TYR D1122 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY D1126 " --> pdb=" O MET D1100 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N MET D1100 " --> pdb=" O GLY D1126 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLU D1099 " --> pdb=" O GLY D1195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ARG D1101 " --> pdb=" O SER D1193 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA D1077 " --> pdb=" O PRO D1190 " (cutoff:3.500A) removed outlier: 10.919A pdb=" N VAL D1072 " --> pdb=" O SER D1241 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N SER D1241 " --> pdb=" O VAL D1072 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ILE D1074 " --> pdb=" O SER D1239 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'D' and resid 1244 through 1247 removed outlier: 3.578A pdb=" N GLU D1285 " --> pdb=" O MET D1462 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET D1462 " --> pdb=" O GLU D1285 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU D1289 " --> pdb=" O HIS D1458 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N HIS D1458 " --> pdb=" O LEU D1289 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR D1457 " --> pdb=" O GLY D1497 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLN D1459 " --> pdb=" O VAL D1495 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL D1495 " --> pdb=" O GLN D1459 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N TYR D1493 " --> pdb=" O ASP D1461 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'D' and resid 1257 through 1263 removed outlier: 3.793A pdb=" N VAL D1474 " --> pdb=" O PRO D1268 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N ARG D1470 " --> pdb=" O LEU D1272 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ALA D1471 " --> pdb=" O SER D1486 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER D1486 " --> pdb=" O ALA D1471 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR D1473 " --> pdb=" O HIS D1484 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'D' and resid 1087 through 1090 removed outlier: 4.085A pdb=" N GLU D1224 " --> pdb=" O ARG D1087 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'E' and resid 4 through 7 removed outlier: 3.889A pdb=" N ALA E 72 " --> pdb=" O VAL E 101 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL E 101 " --> pdb=" O ALA E 72 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP E 100 " --> pdb=" O THR E 27 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N GLU E 102 " --> pdb=" O HIS E 25 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LEU E 104 " --> pdb=" O VAL E 23 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N VAL E 23 " --> pdb=" O LEU E 104 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'F' and resid 4 through 7 removed outlier: 3.889A pdb=" N ALA F 72 " --> pdb=" O VAL F 101 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP F 100 " --> pdb=" O THR F 27 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LEU F 104 " --> pdb=" O VAL F 23 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'G' and resid 4 through 7 removed outlier: 3.888A pdb=" N ALA G 72 " --> pdb=" O VAL G 101 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL G 101 " --> pdb=" O ALA G 72 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP G 100 " --> pdb=" O THR G 27 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N GLU G 102 " --> pdb=" O HIS G 25 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LEU G 104 " --> pdb=" O VAL G 23 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N VAL G 23 " --> pdb=" O LEU G 104 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'H' and resid 4 through 7 removed outlier: 3.889A pdb=" N ALA H 72 " --> pdb=" O VAL H 101 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP H 100 " --> pdb=" O THR H 27 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LEU H 104 " --> pdb=" O VAL H 23 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) 5700 hydrogen bonds defined for protein. 16980 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 81.38 Time building geometry restraints manager: 37.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.13 - 1.27: 22780 1.27 - 1.41: 34068 1.41 - 1.55: 79528 1.55 - 1.69: 592 1.69 - 1.83: 1312 Bond restraints: 138280 Sorted by residual: bond pdb=" C GLU C1652 " pdb=" O GLU C1652 " ideal model delta sigma weight residual 1.235 1.133 0.102 1.26e-02 6.30e+03 6.62e+01 bond pdb=" C GLU D1652 " pdb=" O GLU D1652 " ideal model delta sigma weight residual 1.235 1.133 0.102 1.26e-02 6.30e+03 6.53e+01 bond pdb=" C GLU B1652 " pdb=" O GLU B1652 " ideal model delta sigma weight residual 1.235 1.134 0.101 1.26e-02 6.30e+03 6.43e+01 bond pdb=" C GLU A1652 " pdb=" O GLU A1652 " ideal model delta sigma weight residual 1.235 1.135 0.100 1.26e-02 6.30e+03 6.34e+01 bond pdb=" N GLU A1652 " pdb=" CA GLU A1652 " ideal model delta sigma weight residual 1.457 1.508 -0.051 1.29e-02 6.01e+03 1.54e+01 ... (remaining 138275 not shown) Histogram of bond angle deviations from ideal: 96.36 - 105.05: 2810 105.05 - 113.73: 76395 113.73 - 122.42: 87295 122.42 - 131.10: 20532 131.10 - 139.79: 652 Bond angle restraints: 187684 Sorted by residual: angle pdb=" N PHE C2955 " pdb=" CA PHE C2955 " pdb=" CB PHE C2955 " ideal model delta sigma weight residual 110.10 102.64 7.46 1.42e+00 4.96e-01 2.76e+01 angle pdb=" N PHE B2955 " pdb=" CA PHE B2955 " pdb=" CB PHE B2955 " ideal model delta sigma weight residual 110.10 102.64 7.46 1.42e+00 4.96e-01 2.76e+01 angle pdb=" N PHE A2955 " pdb=" CA PHE A2955 " pdb=" CB PHE A2955 " ideal model delta sigma weight residual 110.10 102.69 7.41 1.42e+00 4.96e-01 2.72e+01 angle pdb=" N PHE D2955 " pdb=" CA PHE D2955 " pdb=" CB PHE D2955 " ideal model delta sigma weight residual 110.10 102.69 7.41 1.42e+00 4.96e-01 2.72e+01 angle pdb=" CA PRO C2361 " pdb=" N PRO C2361 " pdb=" CD PRO C2361 " ideal model delta sigma weight residual 112.00 105.24 6.76 1.40e+00 5.10e-01 2.33e+01 ... (remaining 187679 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 73686 17.95 - 35.90: 7542 35.90 - 53.85: 1184 53.85 - 71.80: 353 71.80 - 89.75: 179 Dihedral angle restraints: 82944 sinusoidal: 32488 harmonic: 50456 Sorted by residual: dihedral pdb=" CA GLU B4253 " pdb=" C GLU B4253 " pdb=" N PRO B4254 " pdb=" CA PRO B4254 " ideal model delta harmonic sigma weight residual 180.00 -133.61 -46.39 0 5.00e+00 4.00e-02 8.61e+01 dihedral pdb=" CA GLU C4253 " pdb=" C GLU C4253 " pdb=" N PRO C4254 " pdb=" CA PRO C4254 " ideal model delta harmonic sigma weight residual -180.00 -133.62 -46.38 0 5.00e+00 4.00e-02 8.60e+01 dihedral pdb=" CA GLU D4253 " pdb=" C GLU D4253 " pdb=" N PRO D4254 " pdb=" CA PRO D4254 " ideal model delta harmonic sigma weight residual -180.00 -133.65 -46.35 0 5.00e+00 4.00e-02 8.59e+01 ... (remaining 82941 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 18627 0.072 - 0.145: 2261 0.145 - 0.217: 124 0.217 - 0.289: 18 0.289 - 0.362: 6 Chirality restraints: 21036 Sorted by residual: chirality pdb=" CA LYS C2953 " pdb=" N LYS C2953 " pdb=" C LYS C2953 " pdb=" CB LYS C2953 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.27e+00 chirality pdb=" CA LYS A2953 " pdb=" N LYS A2953 " pdb=" C LYS A2953 " pdb=" CB LYS A2953 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.20e+00 chirality pdb=" CA LYS B2953 " pdb=" N LYS B2953 " pdb=" C LYS B2953 " pdb=" CB LYS B2953 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.18e+00 ... (remaining 21033 not shown) Planarity restraints: 24392 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS C2360 " 0.114 5.00e-02 4.00e+02 1.71e-01 4.70e+01 pdb=" N PRO C2361 " -0.296 5.00e-02 4.00e+02 pdb=" CA PRO C2361 " 0.096 5.00e-02 4.00e+02 pdb=" CD PRO C2361 " 0.086 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS B2360 " -0.114 5.00e-02 4.00e+02 1.71e-01 4.69e+01 pdb=" N PRO B2361 " 0.296 5.00e-02 4.00e+02 pdb=" CA PRO B2361 " -0.096 5.00e-02 4.00e+02 pdb=" CD PRO B2361 " -0.086 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS A2360 " -0.114 5.00e-02 4.00e+02 1.71e-01 4.69e+01 pdb=" N PRO A2361 " 0.296 5.00e-02 4.00e+02 pdb=" CA PRO A2361 " -0.096 5.00e-02 4.00e+02 pdb=" CD PRO A2361 " -0.086 5.00e-02 4.00e+02 ... (remaining 24389 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 1848 2.67 - 3.23: 135333 3.23 - 3.78: 202582 3.78 - 4.34: 256978 4.34 - 4.90: 419732 Nonbonded interactions: 1016473 Sorted by model distance: nonbonded pdb=" OH TYR A3540 " pdb=" OE1 GLN A3597 " model vdw 2.110 2.440 nonbonded pdb=" OH TYR D3540 " pdb=" OE1 GLN D3597 " model vdw 2.110 2.440 nonbonded pdb=" OH TYR B3540 " pdb=" OE1 GLN B3597 " model vdw 2.110 2.440 nonbonded pdb=" OH TYR C3540 " pdb=" OE1 GLN C3597 " model vdw 2.110 2.440 nonbonded pdb=" O ASP A 710 " pdb=" OG SER A 713 " model vdw 2.131 2.440 ... (remaining 1016468 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.660 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 21.230 Check model and map are aligned: 1.440 Set scattering table: 0.910 Process input model: 323.040 Find NCS groups from input model: 6.380 Set up NCS constraints: 0.850 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:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 360.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.102 138280 Z= 0.422 Angle : 0.952 12.484 187684 Z= 0.509 Chirality : 0.047 0.362 21036 Planarity : 0.007 0.171 24392 Dihedral : 15.426 89.753 50304 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 2.79 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.18 % Favored : 90.58 % Rotamer: Outliers : 0.00 % Allowed : 0.15 % Favored : 99.85 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.47 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.33 (0.06), residues: 17172 helix: -0.35 (0.05), residues: 7892 sheet: -2.70 (0.13), residues: 1312 loop : -2.62 (0.06), residues: 7968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A1496 HIS 0.011 0.001 HIS D 879 PHE 0.109 0.003 PHE C2955 TYR 0.025 0.002 TYR B 692 ARG 0.008 0.001 ARG D 178 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 732 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 732 time to evaluate : 10.172 Fit side-chains REVERT: A 1230 MET cc_start: 0.9009 (mpp) cc_final: 0.8644 (mpp) REVERT: A 2932 MET cc_start: 0.2289 (ptp) cc_final: 0.1705 (tpp) REVERT: A 3435 PHE cc_start: 0.7863 (t80) cc_final: 0.7269 (t80) REVERT: A 4880 MET cc_start: 0.8561 (mmm) cc_final: 0.7987 (mmm) REVERT: B 1230 MET cc_start: 0.8952 (mpp) cc_final: 0.8629 (mpp) REVERT: B 2932 MET cc_start: 0.2037 (ptp) cc_final: 0.1508 (tpp) REVERT: B 3435 PHE cc_start: 0.7877 (t80) cc_final: 0.7286 (t80) REVERT: B 4880 MET cc_start: 0.8560 (mmm) cc_final: 0.7992 (mmm) REVERT: C 562 GLU cc_start: 0.8671 (pp20) cc_final: 0.8466 (pp20) REVERT: C 1230 MET cc_start: 0.8899 (mpp) cc_final: 0.8581 (mpp) REVERT: C 2932 MET cc_start: 0.2056 (ptp) cc_final: 0.1513 (tpp) REVERT: C 3435 PHE cc_start: 0.7879 (t80) cc_final: 0.7285 (t80) REVERT: C 4880 MET cc_start: 0.8569 (mmm) cc_final: 0.8016 (mmm) REVERT: D 562 GLU cc_start: 0.8671 (pp20) cc_final: 0.8461 (pp20) REVERT: D 1230 MET cc_start: 0.8938 (mpp) cc_final: 0.8591 (mpp) REVERT: D 2932 MET cc_start: 0.2065 (ptp) cc_final: 0.1517 (tpp) REVERT: D 3435 PHE cc_start: 0.7876 (t80) cc_final: 0.7291 (t80) REVERT: D 4880 MET cc_start: 0.8589 (mmm) cc_final: 0.8051 (mmm) REVERT: E 29 MET cc_start: 0.7800 (tpt) cc_final: 0.7314 (tpt) REVERT: F 29 MET cc_start: 0.7883 (tpt) cc_final: 0.7379 (tpt) REVERT: G 29 MET cc_start: 0.7879 (tpt) cc_final: 0.7363 (tpt) REVERT: H 29 MET cc_start: 0.7896 (tpt) cc_final: 0.7385 (tpt) outliers start: 0 outliers final: 0 residues processed: 732 average time/residue: 1.0774 time to fit residues: 1434.3504 Evaluate side-chains 630 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 630 time to evaluate : 11.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1469 optimal weight: 7.9990 chunk 1318 optimal weight: 1.9990 chunk 731 optimal weight: 20.0000 chunk 450 optimal weight: 9.9990 chunk 889 optimal weight: 9.9990 chunk 704 optimal weight: 8.9990 chunk 1363 optimal weight: 7.9990 chunk 527 optimal weight: 10.0000 chunk 829 optimal weight: 6.9990 chunk 1015 optimal weight: 10.0000 chunk 1580 optimal weight: 7.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 113 HIS A 520 ASN A 618 GLN A 720 HIS A 765 GLN A 981 GLN A 991 ASN A1532 ASN A1558 HIS A1949 GLN A1970 GLN A2127 GLN A2204 HIS A2260 ASN A2646 ASN A2788 HIS A2961 GLN A3128 ASN A4037 ASN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4250 GLN A4812 HIS ** A4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS B 520 ASN B 618 GLN B 720 HIS B 765 GLN B 981 GLN B 991 ASN B1532 ASN B1558 HIS B1949 GLN B1970 GLN B2127 GLN B2204 HIS B2260 ASN B2646 ASN B2788 HIS B2961 GLN B3128 ASN B4037 ASN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4250 GLN B4812 HIS ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 HIS C 520 ASN C 618 GLN C 720 HIS C 765 GLN C 981 GLN C 991 ASN C1532 ASN C1558 HIS C1949 GLN C1970 GLN C2127 GLN C2204 HIS C2260 ASN C2646 ASN C2788 HIS C2961 GLN C3128 ASN C4037 ASN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4250 GLN ** C4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4812 HIS ** C4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 HIS D 520 ASN D 618 GLN D 720 HIS D 765 GLN D 981 GLN D 991 ASN D1532 ASN D1558 HIS D1949 GLN D1970 GLN D2127 GLN D2204 HIS D2260 ASN D2646 ASN D2788 HIS D2961 GLN D3128 ASN D4037 ASN ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D4250 GLN D4812 HIS ** D4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.1404 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 138280 Z= 0.353 Angle : 0.680 9.202 187684 Z= 0.354 Chirality : 0.042 0.168 21036 Planarity : 0.005 0.092 24392 Dihedral : 5.720 42.622 18840 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.12 % Favored : 91.67 % Rotamer: Outliers : 0.06 % Allowed : 5.54 % Favored : 94.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -1.58 (0.06), residues: 17172 helix: 0.45 (0.06), residues: 8068 sheet: -2.73 (0.13), residues: 1304 loop : -2.41 (0.07), residues: 7800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1005 HIS 0.008 0.001 HIS A1133 PHE 0.025 0.002 PHE C2959 TYR 0.028 0.002 TYR A4080 ARG 0.006 0.001 ARG D1656 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 727 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 719 time to evaluate : 11.422 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 MET cc_start: 0.7875 (mpp) cc_final: 0.7442 (mpp) REVERT: A 196 MET cc_start: 0.8169 (tmm) cc_final: 0.7798 (tmm) REVERT: A 924 MET cc_start: 0.5314 (pmm) cc_final: 0.4969 (pmm) REVERT: A 1230 MET cc_start: 0.9018 (mpp) cc_final: 0.8464 (mpp) REVERT: A 1637 MET cc_start: 0.8899 (mpp) cc_final: 0.8543 (mpp) REVERT: A 2587 TYR cc_start: 0.8710 (m-80) cc_final: 0.8147 (m-80) REVERT: A 2932 MET cc_start: 0.2123 (ptp) cc_final: 0.1497 (tpp) REVERT: A 3435 PHE cc_start: 0.7836 (t80) cc_final: 0.7554 (t80) REVERT: A 4798 MET cc_start: 0.9187 (OUTLIER) cc_final: 0.8780 (mtm) REVERT: B 127 MET cc_start: 0.7828 (mpp) cc_final: 0.7394 (mpp) REVERT: B 196 MET cc_start: 0.8190 (tmm) cc_final: 0.7793 (tmm) REVERT: B 924 MET cc_start: 0.5376 (pmm) cc_final: 0.5042 (pmm) REVERT: B 1230 MET cc_start: 0.9018 (mpp) cc_final: 0.8466 (mpp) REVERT: B 1637 MET cc_start: 0.8892 (mpp) cc_final: 0.8535 (mpp) REVERT: B 2587 TYR cc_start: 0.8804 (m-80) cc_final: 0.8321 (m-80) REVERT: B 2932 MET cc_start: 0.2053 (ptp) cc_final: 0.1439 (tpp) REVERT: B 3435 PHE cc_start: 0.7838 (t80) cc_final: 0.7564 (t80) REVERT: B 4798 MET cc_start: 0.9184 (OUTLIER) cc_final: 0.8779 (mtm) REVERT: B 4917 ASP cc_start: 0.8365 (m-30) cc_final: 0.8161 (m-30) REVERT: C 127 MET cc_start: 0.7856 (mpp) cc_final: 0.7428 (mpp) REVERT: C 196 MET cc_start: 0.8165 (tmm) cc_final: 0.7784 (tmm) REVERT: C 924 MET cc_start: 0.5427 (pmm) cc_final: 0.5099 (pmm) REVERT: C 1230 MET cc_start: 0.9007 (mpp) cc_final: 0.8455 (mpp) REVERT: C 2587 TYR cc_start: 0.8793 (m-80) cc_final: 0.8308 (m-80) REVERT: C 2932 MET cc_start: 0.2076 (ptp) cc_final: 0.1448 (tpp) REVERT: C 3081 MET cc_start: 0.3504 (mtt) cc_final: 0.3293 (mtt) REVERT: C 3435 PHE cc_start: 0.7844 (t80) cc_final: 0.7578 (t80) REVERT: C 4798 MET cc_start: 0.9108 (OUTLIER) cc_final: 0.8682 (mtm) REVERT: C 4917 ASP cc_start: 0.8326 (m-30) cc_final: 0.8108 (m-30) REVERT: D 127 MET cc_start: 0.7831 (mpp) cc_final: 0.7403 (mpp) REVERT: D 196 MET cc_start: 0.8193 (tmm) cc_final: 0.7801 (tmm) REVERT: D 924 MET cc_start: 0.5377 (pmm) cc_final: 0.5047 (pmm) REVERT: D 1230 MET cc_start: 0.9016 (mpp) cc_final: 0.8463 (mpp) REVERT: D 1637 MET cc_start: 0.8898 (mpp) cc_final: 0.8544 (mpp) REVERT: D 2587 TYR cc_start: 0.8763 (m-80) cc_final: 0.8291 (m-80) REVERT: D 2932 MET cc_start: 0.2084 (ptp) cc_final: 0.1500 (tpp) REVERT: D 3435 PHE cc_start: 0.7831 (t80) cc_final: 0.7563 (t80) REVERT: D 4798 MET cc_start: 0.9099 (OUTLIER) cc_final: 0.8671 (mtm) REVERT: E 29 MET cc_start: 0.7822 (tpt) cc_final: 0.7281 (tpt) REVERT: E 100 ASP cc_start: 0.7266 (p0) cc_final: 0.7032 (p0) REVERT: F 29 MET cc_start: 0.7925 (tpt) cc_final: 0.7233 (tpt) REVERT: F 100 ASP cc_start: 0.7221 (p0) cc_final: 0.6988 (p0) REVERT: G 29 MET cc_start: 0.7933 (tpt) cc_final: 0.7255 (tpt) REVERT: G 100 ASP cc_start: 0.7201 (p0) cc_final: 0.6980 (p0) REVERT: H 29 MET cc_start: 0.7924 (tpt) cc_final: 0.7231 (tpt) REVERT: H 100 ASP cc_start: 0.7220 (p0) cc_final: 0.6991 (p0) outliers start: 8 outliers final: 0 residues processed: 723 average time/residue: 1.1668 time to fit residues: 1544.3492 Evaluate side-chains 610 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 606 time to evaluate : 10.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 878 optimal weight: 20.0000 chunk 490 optimal weight: 20.0000 chunk 1315 optimal weight: 0.0770 chunk 1075 optimal weight: 10.0000 chunk 435 optimal weight: 9.9990 chunk 1582 optimal weight: 40.0000 chunk 1710 optimal weight: 7.9990 chunk 1409 optimal weight: 10.0000 chunk 1569 optimal weight: 9.9990 chunk 539 optimal weight: 20.0000 chunk 1269 optimal weight: 3.9990 overall best weight: 6.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 405 HIS A 461 HIS ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 797 HIS A1482 ASN ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1611 HIS A1665 HIS ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3325 ASN A3734 HIS A4078 GLN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5003 HIS B 405 HIS B 461 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS B1482 ASN ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1611 HIS B1665 HIS ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3325 ASN B3734 HIS B4078 GLN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4754 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5003 HIS C 405 HIS C 461 HIS ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 797 HIS C1482 ASN ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1611 HIS C1665 HIS ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C3325 ASN C3734 HIS C4078 GLN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5003 HIS D 405 HIS D 461 HIS ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 797 HIS ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1611 HIS D1665 HIS ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D3325 ASN D3734 HIS D4078 GLN ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D5003 HIS Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.2020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 138280 Z= 0.340 Angle : 0.660 8.624 187684 Z= 0.344 Chirality : 0.042 0.204 21036 Planarity : 0.005 0.060 24392 Dihedral : 5.556 46.575 18840 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 7.57 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.04 % Favored : 90.75 % Rotamer: Outliers : 0.03 % Allowed : 5.23 % Favored : 94.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.06), residues: 17172 helix: 0.61 (0.06), residues: 8124 sheet: -2.62 (0.13), residues: 1228 loop : -2.39 (0.07), residues: 7820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D1005 HIS 0.007 0.001 HIS D1683 PHE 0.032 0.002 PHE A2959 TYR 0.031 0.002 TYR B4080 ARG 0.008 0.001 ARG B1646 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 729 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 725 time to evaluate : 11.430 Fit side-chains REVERT: A 19 GLU cc_start: 0.8797 (mp0) cc_final: 0.8389 (mp0) REVERT: A 196 MET cc_start: 0.8180 (tmm) cc_final: 0.7915 (tmm) REVERT: A 1230 MET cc_start: 0.8941 (mpp) cc_final: 0.8407 (mpp) REVERT: A 2228 MET cc_start: 0.8295 (mmp) cc_final: 0.8061 (mmm) REVERT: A 2546 MET cc_start: 0.8474 (mmp) cc_final: 0.8114 (mmp) REVERT: A 2587 TYR cc_start: 0.8654 (m-80) cc_final: 0.8095 (m-80) REVERT: A 2932 MET cc_start: 0.2144 (ptp) cc_final: 0.1406 (tpp) REVERT: A 3435 PHE cc_start: 0.7815 (t80) cc_final: 0.7199 (t80) REVERT: A 3778 MET cc_start: 0.8921 (tmm) cc_final: 0.8650 (tmm) REVERT: A 3999 MET cc_start: 0.8980 (pmm) cc_final: 0.8585 (pmm) REVERT: A 4917 ASP cc_start: 0.8416 (m-30) cc_final: 0.8182 (m-30) REVERT: B 19 GLU cc_start: 0.8815 (mp0) cc_final: 0.8405 (mp0) REVERT: B 196 MET cc_start: 0.8173 (tmm) cc_final: 0.7882 (tmm) REVERT: B 1230 MET cc_start: 0.8964 (mpp) cc_final: 0.8420 (mpp) REVERT: B 1599 MET cc_start: 0.8249 (tmm) cc_final: 0.7925 (tmm) REVERT: B 2228 MET cc_start: 0.8495 (mmm) cc_final: 0.8236 (tpp) REVERT: B 2546 MET cc_start: 0.8438 (mmp) cc_final: 0.8049 (mmp) REVERT: B 2587 TYR cc_start: 0.8677 (m-80) cc_final: 0.8108 (m-80) REVERT: B 2932 MET cc_start: 0.2241 (ptp) cc_final: 0.1478 (tpp) REVERT: B 3435 PHE cc_start: 0.7817 (t80) cc_final: 0.7199 (t80) REVERT: B 3778 MET cc_start: 0.8914 (tmm) cc_final: 0.8639 (tmm) REVERT: B 3999 MET cc_start: 0.9043 (pmm) cc_final: 0.8603 (pmm) REVERT: B 4652 LEU cc_start: 0.9518 (tp) cc_final: 0.9297 (tp) REVERT: B 4917 ASP cc_start: 0.8226 (m-30) cc_final: 0.7921 (m-30) REVERT: C 19 GLU cc_start: 0.8813 (mp0) cc_final: 0.8400 (mp0) REVERT: C 127 MET cc_start: 0.7979 (mpp) cc_final: 0.7378 (mpp) REVERT: C 196 MET cc_start: 0.8145 (tmm) cc_final: 0.7872 (tmm) REVERT: C 1230 MET cc_start: 0.8953 (mpp) cc_final: 0.8407 (mpp) REVERT: C 2546 MET cc_start: 0.8419 (mmp) cc_final: 0.8029 (mmp) REVERT: C 2587 TYR cc_start: 0.8667 (m-80) cc_final: 0.8131 (m-80) REVERT: C 2932 MET cc_start: 0.2259 (ptp) cc_final: 0.1483 (tpp) REVERT: C 3081 MET cc_start: 0.3307 (mtt) cc_final: 0.2978 (mtt) REVERT: C 3435 PHE cc_start: 0.7824 (t80) cc_final: 0.7210 (t80) REVERT: C 3778 MET cc_start: 0.8941 (tmm) cc_final: 0.8672 (tmm) REVERT: C 3999 MET cc_start: 0.8973 (pmm) cc_final: 0.8576 (pmm) REVERT: C 4652 LEU cc_start: 0.9517 (tp) cc_final: 0.9301 (tp) REVERT: C 4917 ASP cc_start: 0.8245 (m-30) cc_final: 0.7949 (m-30) REVERT: D 19 GLU cc_start: 0.8810 (mp0) cc_final: 0.8395 (mp0) REVERT: D 127 MET cc_start: 0.7958 (mpp) cc_final: 0.7351 (mpp) REVERT: D 196 MET cc_start: 0.8180 (tmm) cc_final: 0.7886 (tmm) REVERT: D 1230 MET cc_start: 0.8962 (mpp) cc_final: 0.8413 (mpp) REVERT: D 1599 MET cc_start: 0.8238 (tmm) cc_final: 0.7920 (tmm) REVERT: D 2546 MET cc_start: 0.8416 (mmp) cc_final: 0.8022 (mmp) REVERT: D 2587 TYR cc_start: 0.8660 (m-80) cc_final: 0.8123 (m-80) REVERT: D 2932 MET cc_start: 0.2261 (ptp) cc_final: 0.1491 (tpp) REVERT: D 3435 PHE cc_start: 0.7825 (t80) cc_final: 0.7209 (t80) REVERT: D 3778 MET cc_start: 0.8913 (tmm) cc_final: 0.8639 (tmm) REVERT: D 3999 MET cc_start: 0.8976 (pmm) cc_final: 0.8574 (pmm) REVERT: D 4652 LEU cc_start: 0.9520 (tp) cc_final: 0.9317 (tp) REVERT: D 4917 ASP cc_start: 0.8426 (m-30) cc_final: 0.8190 (m-30) REVERT: E 100 ASP cc_start: 0.7436 (p0) cc_final: 0.7138 (p0) REVERT: F 100 ASP cc_start: 0.7377 (p0) cc_final: 0.7096 (p0) REVERT: G 100 ASP cc_start: 0.7308 (p0) cc_final: 0.7080 (p0) REVERT: H 100 ASP cc_start: 0.7355 (p0) cc_final: 0.7069 (p0) outliers start: 4 outliers final: 0 residues processed: 729 average time/residue: 1.0643 time to fit residues: 1411.7506 Evaluate side-chains 632 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 632 time to evaluate : 11.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1563 optimal weight: 50.0000 chunk 1190 optimal weight: 9.9990 chunk 821 optimal weight: 40.0000 chunk 175 optimal weight: 10.0000 chunk 755 optimal weight: 10.0000 chunk 1062 optimal weight: 20.0000 chunk 1588 optimal weight: 20.0000 chunk 1681 optimal weight: 0.8980 chunk 829 optimal weight: 2.9990 chunk 1505 optimal weight: 30.0000 chunk 453 optimal weight: 20.0000 overall best weight: 6.7792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 57 ASN ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2003 GLN A2498 HIS ** A3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3700 GLN A3896 ASN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4857 ASN B 57 ASN B 273 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2003 GLN B2173 GLN ** B2283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS ** B3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3700 GLN B3896 ASN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4857 ASN C 57 ASN C 273 HIS ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 639 ASN ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2498 HIS ** C3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3700 GLN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4857 ASN D 57 ASN D 273 HIS ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 639 ASN D1482 ASN ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2003 GLN D2498 HIS ** D3069 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D3700 GLN D3896 ASN ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D4857 ASN ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 138280 Z= 0.360 Angle : 0.675 9.172 187684 Z= 0.349 Chirality : 0.042 0.224 21036 Planarity : 0.005 0.061 24392 Dihedral : 5.507 48.870 18840 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 9.51 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.48 % Favored : 90.29 % Rotamer: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -1.42 (0.06), residues: 17172 helix: 0.62 (0.06), residues: 8140 sheet: -2.67 (0.13), residues: 1356 loop : -2.39 (0.07), residues: 7676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP D1143 HIS 0.006 0.001 HIS A1665 PHE 0.043 0.002 PHE A 478 TYR 0.033 0.002 TYR D4080 ARG 0.014 0.001 ARG B1087 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 709 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 709 time to evaluate : 11.291 Fit side-chains REVERT: A 19 GLU cc_start: 0.8852 (mp0) cc_final: 0.8395 (mp0) REVERT: A 924 MET cc_start: 0.5534 (pmm) cc_final: 0.5193 (pmm) REVERT: A 1152 MET cc_start: 0.7670 (tpt) cc_final: 0.7069 (tpp) REVERT: A 1230 MET cc_start: 0.8854 (mpp) cc_final: 0.8291 (mpp) REVERT: A 2228 MET cc_start: 0.8383 (mmp) cc_final: 0.8078 (mmm) REVERT: A 2546 MET cc_start: 0.8444 (mmp) cc_final: 0.8016 (mmp) REVERT: A 2587 TYR cc_start: 0.8609 (m-80) cc_final: 0.8068 (m-80) REVERT: A 2932 MET cc_start: 0.2190 (ptp) cc_final: 0.1427 (tpp) REVERT: A 3435 PHE cc_start: 0.7831 (t80) cc_final: 0.7215 (t80) REVERT: A 3723 MET cc_start: 0.8498 (mmt) cc_final: 0.7949 (mmt) REVERT: A 3778 MET cc_start: 0.8964 (tmm) cc_final: 0.8651 (tmm) REVERT: B 19 GLU cc_start: 0.8854 (mp0) cc_final: 0.8396 (mp0) REVERT: B 924 MET cc_start: 0.5750 (pmm) cc_final: 0.5393 (pmm) REVERT: B 1152 MET cc_start: 0.7671 (tpt) cc_final: 0.7089 (tpp) REVERT: B 1230 MET cc_start: 0.8861 (mpp) cc_final: 0.8301 (mpp) REVERT: B 2546 MET cc_start: 0.8449 (mmp) cc_final: 0.7962 (mmp) REVERT: B 2587 TYR cc_start: 0.8625 (m-80) cc_final: 0.8077 (m-80) REVERT: B 2932 MET cc_start: 0.2290 (ptp) cc_final: 0.1490 (tpp) REVERT: B 3435 PHE cc_start: 0.7806 (t80) cc_final: 0.7180 (t80) REVERT: B 3723 MET cc_start: 0.8535 (mmt) cc_final: 0.8036 (mmt) REVERT: B 3778 MET cc_start: 0.8958 (tmm) cc_final: 0.8641 (tmm) REVERT: B 4652 LEU cc_start: 0.9530 (tp) cc_final: 0.9320 (tp) REVERT: B 4917 ASP cc_start: 0.8176 (m-30) cc_final: 0.7886 (m-30) REVERT: C 19 GLU cc_start: 0.8847 (mp0) cc_final: 0.8389 (mp0) REVERT: C 924 MET cc_start: 0.5878 (pmm) cc_final: 0.5589 (pmm) REVERT: C 1152 MET cc_start: 0.7668 (tpt) cc_final: 0.7085 (tpp) REVERT: C 1230 MET cc_start: 0.8852 (mpp) cc_final: 0.8289 (mpp) REVERT: C 2228 MET cc_start: 0.8520 (mmp) cc_final: 0.8192 (tpp) REVERT: C 2546 MET cc_start: 0.8432 (mmp) cc_final: 0.7943 (mmp) REVERT: C 2587 TYR cc_start: 0.8604 (m-80) cc_final: 0.8049 (m-80) REVERT: C 2932 MET cc_start: 0.2306 (ptp) cc_final: 0.1497 (tpp) REVERT: C 3081 MET cc_start: 0.3303 (mtt) cc_final: 0.3000 (mtt) REVERT: C 3435 PHE cc_start: 0.7805 (t80) cc_final: 0.7183 (t80) REVERT: C 3723 MET cc_start: 0.8558 (mmt) cc_final: 0.8048 (mmt) REVERT: C 3778 MET cc_start: 0.9010 (tmm) cc_final: 0.8705 (tmm) REVERT: C 4652 LEU cc_start: 0.9527 (tp) cc_final: 0.9320 (tp) REVERT: C 4839 MET cc_start: 0.9139 (mmt) cc_final: 0.8736 (mmp) REVERT: C 4917 ASP cc_start: 0.8198 (m-30) cc_final: 0.7908 (m-30) REVERT: D 19 GLU cc_start: 0.8846 (mp0) cc_final: 0.8391 (mp0) REVERT: D 924 MET cc_start: 0.5714 (pmm) cc_final: 0.5367 (pmm) REVERT: D 1152 MET cc_start: 0.7658 (tpt) cc_final: 0.7074 (tpp) REVERT: D 1230 MET cc_start: 0.8859 (mpp) cc_final: 0.8295 (mpp) REVERT: D 2228 MET cc_start: 0.8523 (mmp) cc_final: 0.8195 (tpp) REVERT: D 2546 MET cc_start: 0.8428 (mmp) cc_final: 0.7945 (mmp) REVERT: D 2587 TYR cc_start: 0.8598 (m-80) cc_final: 0.8045 (m-80) REVERT: D 2932 MET cc_start: 0.2355 (ptp) cc_final: 0.1563 (tpp) REVERT: D 3435 PHE cc_start: 0.7809 (t80) cc_final: 0.7185 (t80) REVERT: D 3723 MET cc_start: 0.8517 (mmt) cc_final: 0.8012 (mmt) REVERT: D 3778 MET cc_start: 0.8959 (tmm) cc_final: 0.8640 (tmm) REVERT: D 4652 LEU cc_start: 0.9530 (tp) cc_final: 0.9324 (tp) REVERT: D 4839 MET cc_start: 0.9140 (mmt) cc_final: 0.8768 (mmt) REVERT: E 29 MET cc_start: 0.7690 (tpt) cc_final: 0.7392 (tpt) REVERT: E 100 ASP cc_start: 0.7464 (p0) cc_final: 0.7159 (p0) REVERT: F 29 MET cc_start: 0.7673 (tpt) cc_final: 0.7378 (tpt) REVERT: F 100 ASP cc_start: 0.7420 (p0) cc_final: 0.7092 (p0) REVERT: G 29 MET cc_start: 0.7661 (tpt) cc_final: 0.7362 (tpt) REVERT: G 100 ASP cc_start: 0.7319 (p0) cc_final: 0.7056 (p0) REVERT: H 29 MET cc_start: 0.7667 (tpt) cc_final: 0.7370 (tpt) REVERT: H 100 ASP cc_start: 0.7412 (p0) cc_final: 0.7087 (p0) outliers start: 0 outliers final: 0 residues processed: 709 average time/residue: 1.0731 time to fit residues: 1385.3223 Evaluate side-chains 631 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 631 time to evaluate : 10.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1400 optimal weight: 20.0000 chunk 954 optimal weight: 9.9990 chunk 24 optimal weight: 9.9990 chunk 1252 optimal weight: 2.9990 chunk 693 optimal weight: 5.9990 chunk 1435 optimal weight: 3.9990 chunk 1162 optimal weight: 20.0000 chunk 1 optimal weight: 3.9990 chunk 858 optimal weight: 7.9990 chunk 1509 optimal weight: 6.9990 chunk 424 optimal weight: 2.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 797 HIS ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2349 ASN A2498 HIS ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3830 GLN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 797 HIS ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2003 GLN C2349 ASN ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3830 GLN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 797 HIS ** D 993 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D3830 GLN ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8130 moved from start: 0.2485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 138280 Z= 0.240 Angle : 0.601 9.497 187684 Z= 0.310 Chirality : 0.040 0.180 21036 Planarity : 0.004 0.060 24392 Dihedral : 5.278 48.035 18840 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.75 % Favored : 91.04 % Rotamer: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.06), residues: 17172 helix: 0.85 (0.06), residues: 8132 sheet: -2.57 (0.13), residues: 1400 loop : -2.32 (0.07), residues: 7640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP C4794 HIS 0.009 0.001 HIS B3357 PHE 0.037 0.002 PHE A2959 TYR 0.028 0.001 TYR D4080 ARG 0.005 0.000 ARG A1993 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 716 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 716 time to evaluate : 10.183 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 19 GLU cc_start: 0.8808 (mp0) cc_final: 0.8258 (mp0) REVERT: A 196 MET cc_start: 0.8102 (tmm) cc_final: 0.7762 (tmm) REVERT: A 924 MET cc_start: 0.5232 (pmm) cc_final: 0.4689 (pmm) REVERT: A 1230 MET cc_start: 0.8855 (mpp) cc_final: 0.8298 (mpp) REVERT: A 2546 MET cc_start: 0.8383 (mmp) cc_final: 0.7919 (mmp) REVERT: A 2587 TYR cc_start: 0.8561 (m-80) cc_final: 0.8021 (m-80) REVERT: A 2932 MET cc_start: 0.2183 (ptp) cc_final: 0.1425 (tpp) REVERT: A 3081 MET cc_start: 0.3354 (mtt) cc_final: 0.3121 (mtt) REVERT: A 3435 PHE cc_start: 0.7756 (t80) cc_final: 0.7134 (t80) REVERT: A 3778 MET cc_start: 0.8947 (tmm) cc_final: 0.8659 (tmm) REVERT: A 3999 MET cc_start: 0.8969 (pmm) cc_final: 0.8403 (pmm) REVERT: B 19 GLU cc_start: 0.8809 (mp0) cc_final: 0.8264 (mp0) REVERT: B 196 MET cc_start: 0.8086 (tmm) cc_final: 0.7723 (tmm) REVERT: B 334 MET cc_start: 0.8861 (mmm) cc_final: 0.8619 (mmt) REVERT: B 924 MET cc_start: 0.5481 (pmm) cc_final: 0.4979 (pmm) REVERT: B 1152 MET cc_start: 0.7928 (tpt) cc_final: 0.7250 (tpp) REVERT: B 1230 MET cc_start: 0.8862 (mpp) cc_final: 0.8308 (mpp) REVERT: B 2546 MET cc_start: 0.8387 (mmp) cc_final: 0.7929 (mmp) REVERT: B 2587 TYR cc_start: 0.8582 (m-80) cc_final: 0.8030 (m-80) REVERT: B 2932 MET cc_start: 0.2285 (ptp) cc_final: 0.1510 (tpp) REVERT: B 3081 MET cc_start: 0.3486 (mtt) cc_final: 0.3246 (mtt) REVERT: B 3435 PHE cc_start: 0.7809 (t80) cc_final: 0.7195 (t80) REVERT: B 3778 MET cc_start: 0.8928 (tmm) cc_final: 0.8628 (tmm) REVERT: B 3999 MET cc_start: 0.8968 (pmm) cc_final: 0.8410 (pmm) REVERT: B 4917 ASP cc_start: 0.8186 (m-30) cc_final: 0.7898 (m-30) REVERT: C 19 GLU cc_start: 0.8802 (mp0) cc_final: 0.8251 (mp0) REVERT: C 196 MET cc_start: 0.8105 (tmm) cc_final: 0.7742 (tmm) REVERT: C 924 MET cc_start: 0.5489 (pmm) cc_final: 0.5012 (pmm) REVERT: C 1152 MET cc_start: 0.7977 (tpt) cc_final: 0.7138 (tpp) REVERT: C 1230 MET cc_start: 0.8845 (mpp) cc_final: 0.8288 (mpp) REVERT: C 2546 MET cc_start: 0.8371 (mmp) cc_final: 0.7913 (mmp) REVERT: C 2587 TYR cc_start: 0.8573 (m-80) cc_final: 0.8021 (m-80) REVERT: C 2932 MET cc_start: 0.2301 (ptp) cc_final: 0.1516 (tpp) REVERT: C 3081 MET cc_start: 0.3355 (mtt) cc_final: 0.3076 (mtt) REVERT: C 3435 PHE cc_start: 0.7808 (t80) cc_final: 0.7168 (t80) REVERT: C 3778 MET cc_start: 0.8984 (tmm) cc_final: 0.8695 (tmm) REVERT: C 3999 MET cc_start: 0.8966 (pmm) cc_final: 0.8408 (pmm) REVERT: C 4839 MET cc_start: 0.9093 (mmt) cc_final: 0.8703 (mmp) REVERT: C 4917 ASP cc_start: 0.8197 (m-30) cc_final: 0.7918 (m-30) REVERT: D 19 GLU cc_start: 0.8807 (mp0) cc_final: 0.8256 (mp0) REVERT: D 196 MET cc_start: 0.8104 (tmm) cc_final: 0.7741 (tmm) REVERT: D 924 MET cc_start: 0.5488 (pmm) cc_final: 0.4991 (pmm) REVERT: D 1152 MET cc_start: 0.7975 (tpt) cc_final: 0.7284 (tpp) REVERT: D 1230 MET cc_start: 0.8863 (mpp) cc_final: 0.8305 (mpp) REVERT: D 2546 MET cc_start: 0.8382 (mmp) cc_final: 0.7917 (mmp) REVERT: D 2587 TYR cc_start: 0.8568 (m-80) cc_final: 0.8016 (m-80) REVERT: D 2932 MET cc_start: 0.2350 (ptp) cc_final: 0.1584 (tpp) REVERT: D 3435 PHE cc_start: 0.7791 (t80) cc_final: 0.7153 (t80) REVERT: D 3778 MET cc_start: 0.8941 (tmm) cc_final: 0.8648 (tmm) REVERT: D 3999 MET cc_start: 0.8965 (pmm) cc_final: 0.8413 (pmm) REVERT: D 4839 MET cc_start: 0.9096 (mmt) cc_final: 0.8709 (mmp) REVERT: E 29 MET cc_start: 0.7631 (tpt) cc_final: 0.7343 (tpt) REVERT: E 100 ASP cc_start: 0.7313 (p0) cc_final: 0.6877 (p0) REVERT: F 29 MET cc_start: 0.7640 (tpt) cc_final: 0.7343 (tpt) REVERT: F 100 ASP cc_start: 0.7354 (p0) cc_final: 0.7005 (p0) REVERT: G 29 MET cc_start: 0.7625 (tpt) cc_final: 0.7328 (tpt) REVERT: G 100 ASP cc_start: 0.7322 (p0) cc_final: 0.6983 (p0) REVERT: H 29 MET cc_start: 0.7632 (tpt) cc_final: 0.7332 (tpt) REVERT: H 100 ASP cc_start: 0.7347 (p0) cc_final: 0.7000 (p0) outliers start: 0 outliers final: 0 residues processed: 716 average time/residue: 1.1499 time to fit residues: 1515.4032 Evaluate side-chains 633 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 633 time to evaluate : 11.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 565 optimal weight: 20.0000 chunk 1514 optimal weight: 10.0000 chunk 332 optimal weight: 0.4980 chunk 987 optimal weight: 20.0000 chunk 415 optimal weight: 0.7980 chunk 1683 optimal weight: 5.9990 chunk 1397 optimal weight: 6.9990 chunk 779 optimal weight: 10.0000 chunk 139 optimal weight: 20.0000 chunk 556 optimal weight: 20.0000 chunk 883 optimal weight: 40.0000 overall best weight: 4.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 273 HIS ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2095 GLN A2498 HIS ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3901 ASN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 639 ASN ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2095 GLN B2349 ASN ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3901 ASN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2095 GLN ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3901 ASN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2095 GLN D2349 ASN ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D3901 ASN ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8143 moved from start: 0.2671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 138280 Z= 0.274 Angle : 0.618 9.738 187684 Z= 0.318 Chirality : 0.041 0.180 21036 Planarity : 0.004 0.060 24392 Dihedral : 5.229 48.125 18840 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.34 % Favored : 90.43 % Rotamer: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.06), residues: 17172 helix: 0.88 (0.06), residues: 8120 sheet: -2.56 (0.13), residues: 1416 loop : -2.26 (0.07), residues: 7636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C1143 HIS 0.009 0.001 HIS A 113 PHE 0.033 0.002 PHE A2959 TYR 0.030 0.002 TYR C4080 ARG 0.005 0.000 ARG C1623 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 726 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 726 time to evaluate : 11.301 Fit side-chains revert: symmetry clash REVERT: A 19 GLU cc_start: 0.8816 (mp0) cc_final: 0.8271 (mp0) REVERT: A 196 MET cc_start: 0.8148 (tmm) cc_final: 0.7850 (tmm) REVERT: A 924 MET cc_start: 0.5615 (pmm) cc_final: 0.5333 (pmm) REVERT: A 1230 MET cc_start: 0.8817 (mpp) cc_final: 0.8274 (mpp) REVERT: A 2546 MET cc_start: 0.8415 (mmp) cc_final: 0.7961 (mmp) REVERT: A 2587 TYR cc_start: 0.8521 (m-80) cc_final: 0.8005 (m-80) REVERT: A 2932 MET cc_start: 0.2224 (ptp) cc_final: 0.1442 (tpp) REVERT: A 3081 MET cc_start: 0.3371 (mtt) cc_final: 0.3168 (mtt) REVERT: A 3435 PHE cc_start: 0.7743 (t80) cc_final: 0.7033 (t80) REVERT: A 3517 MET cc_start: 0.8597 (tpt) cc_final: 0.7973 (tpt) REVERT: A 3652 MET cc_start: 0.9022 (mmm) cc_final: 0.8420 (mmm) REVERT: A 3723 MET cc_start: 0.8429 (mmt) cc_final: 0.8191 (mmt) REVERT: A 3778 MET cc_start: 0.8958 (tmm) cc_final: 0.8663 (tmm) REVERT: A 4917 ASP cc_start: 0.8296 (m-30) cc_final: 0.8077 (m-30) REVERT: B 19 GLU cc_start: 0.8813 (mp0) cc_final: 0.8268 (mp0) REVERT: B 196 MET cc_start: 0.8162 (tmm) cc_final: 0.7829 (tmm) REVERT: B 924 MET cc_start: 0.5718 (pmm) cc_final: 0.5442 (pmm) REVERT: B 1230 MET cc_start: 0.8827 (mpp) cc_final: 0.8284 (mpp) REVERT: B 2587 TYR cc_start: 0.8531 (m-80) cc_final: 0.8063 (m-80) REVERT: B 2932 MET cc_start: 0.2367 (ptp) cc_final: 0.1584 (tpp) REVERT: B 3081 MET cc_start: 0.3338 (mtt) cc_final: 0.2962 (mtt) REVERT: B 3435 PHE cc_start: 0.7752 (t80) cc_final: 0.7078 (t80) REVERT: B 3517 MET cc_start: 0.8633 (tpt) cc_final: 0.7970 (tpt) REVERT: B 3652 MET cc_start: 0.9031 (mmm) cc_final: 0.8447 (mmm) REVERT: B 3723 MET cc_start: 0.8426 (mmt) cc_final: 0.8193 (mmt) REVERT: B 3778 MET cc_start: 0.8950 (tmm) cc_final: 0.8652 (tmm) REVERT: B 4652 LEU cc_start: 0.9530 (tp) cc_final: 0.9319 (tp) REVERT: B 4917 ASP cc_start: 0.8106 (m-30) cc_final: 0.7820 (m-30) REVERT: C 19 GLU cc_start: 0.8809 (mp0) cc_final: 0.8270 (mp0) REVERT: C 127 MET cc_start: 0.7663 (mpp) cc_final: 0.7055 (mpp) REVERT: C 196 MET cc_start: 0.8134 (tmm) cc_final: 0.7799 (tmm) REVERT: C 924 MET cc_start: 0.5704 (pmm) cc_final: 0.5438 (pmm) REVERT: C 1152 MET cc_start: 0.8189 (tpt) cc_final: 0.7763 (tpp) REVERT: C 1230 MET cc_start: 0.8816 (mpp) cc_final: 0.8243 (mpp) REVERT: C 1599 MET cc_start: 0.8284 (tmm) cc_final: 0.8028 (tmm) REVERT: C 2546 MET cc_start: 0.8402 (mmp) cc_final: 0.7946 (mmp) REVERT: C 2587 TYR cc_start: 0.8522 (m-80) cc_final: 0.7981 (m-80) REVERT: C 2932 MET cc_start: 0.2373 (ptp) cc_final: 0.1586 (tpp) REVERT: C 3081 MET cc_start: 0.3173 (mtt) cc_final: 0.2854 (mtt) REVERT: C 3435 PHE cc_start: 0.7749 (t80) cc_final: 0.7093 (t80) REVERT: C 3652 MET cc_start: 0.9048 (mmm) cc_final: 0.8467 (mmm) REVERT: C 3723 MET cc_start: 0.8419 (mmt) cc_final: 0.8194 (mmt) REVERT: C 3778 MET cc_start: 0.9006 (tmm) cc_final: 0.8731 (tmm) REVERT: C 4652 LEU cc_start: 0.9536 (tp) cc_final: 0.9325 (tp) REVERT: C 4839 MET cc_start: 0.9064 (mmt) cc_final: 0.8714 (mmt) REVERT: C 4917 ASP cc_start: 0.8112 (m-30) cc_final: 0.7829 (m-30) REVERT: D 19 GLU cc_start: 0.8809 (mp0) cc_final: 0.8267 (mp0) REVERT: D 127 MET cc_start: 0.7705 (mpp) cc_final: 0.7088 (mpp) REVERT: D 196 MET cc_start: 0.8157 (tmm) cc_final: 0.7834 (tmm) REVERT: D 924 MET cc_start: 0.5726 (pmm) cc_final: 0.5454 (pmm) REVERT: D 1152 MET cc_start: 0.8285 (tpt) cc_final: 0.7737 (tpp) REVERT: D 1230 MET cc_start: 0.8817 (mpp) cc_final: 0.8258 (mpp) REVERT: D 2587 TYR cc_start: 0.8515 (m-80) cc_final: 0.8048 (m-80) REVERT: D 2932 MET cc_start: 0.2386 (ptp) cc_final: 0.1625 (tpp) REVERT: D 3435 PHE cc_start: 0.7751 (t80) cc_final: 0.7135 (t80) REVERT: D 3652 MET cc_start: 0.9050 (mmm) cc_final: 0.8480 (mmm) REVERT: D 3723 MET cc_start: 0.8397 (mmt) cc_final: 0.8165 (mmt) REVERT: D 3778 MET cc_start: 0.8956 (tmm) cc_final: 0.8656 (tmm) REVERT: D 4652 LEU cc_start: 0.9538 (tp) cc_final: 0.9328 (tp) REVERT: D 4839 MET cc_start: 0.9067 (mmt) cc_final: 0.8719 (mmt) REVERT: D 4917 ASP cc_start: 0.8311 (m-30) cc_final: 0.8089 (m-30) REVERT: E 29 MET cc_start: 0.7652 (tpt) cc_final: 0.7345 (tpt) REVERT: F 29 MET cc_start: 0.7573 (tpt) cc_final: 0.7261 (tpt) REVERT: G 29 MET cc_start: 0.7557 (tpt) cc_final: 0.7246 (tpt) REVERT: H 29 MET cc_start: 0.7564 (tpt) cc_final: 0.7248 (tpt) outliers start: 0 outliers final: 0 residues processed: 726 average time/residue: 1.0567 time to fit residues: 1397.8355 Evaluate side-chains 630 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 630 time to evaluate : 11.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1623 optimal weight: 3.9990 chunk 189 optimal weight: 4.9990 chunk 959 optimal weight: 0.1980 chunk 1229 optimal weight: 9.9990 chunk 952 optimal weight: 20.0000 chunk 1417 optimal weight: 5.9990 chunk 940 optimal weight: 40.0000 chunk 1677 optimal weight: 1.9990 chunk 1049 optimal weight: 10.0000 chunk 1022 optimal weight: 1.9990 chunk 774 optimal weight: 9.9990 overall best weight: 2.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1532 ASN ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1702 HIS ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2498 HIS ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1532 ASN ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1532 ASN ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1702 HIS ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3896 ASN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1532 ASN ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1702 HIS ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8105 moved from start: 0.2713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 138280 Z= 0.188 Angle : 0.578 9.943 187684 Z= 0.295 Chirality : 0.039 0.172 21036 Planarity : 0.004 0.060 24392 Dihedral : 5.036 47.750 18840 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.06 % Favored : 91.70 % Rotamer: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.89 (0.07), residues: 17172 helix: 1.06 (0.06), residues: 8112 sheet: -2.32 (0.13), residues: 1324 loop : -2.15 (0.07), residues: 7736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.001 TRP B5019 HIS 0.007 0.001 HIS C2194 PHE 0.041 0.001 PHE D2959 TYR 0.025 0.001 TYR D4080 ARG 0.005 0.000 ARG D1180 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 733 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 733 time to evaluate : 11.597 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 19 GLU cc_start: 0.8790 (mp0) cc_final: 0.8228 (mp0) REVERT: A 127 MET cc_start: 0.7699 (mpp) cc_final: 0.7090 (mpp) REVERT: A 196 MET cc_start: 0.8174 (tmm) cc_final: 0.7841 (tmm) REVERT: A 1230 MET cc_start: 0.8823 (mpp) cc_final: 0.8237 (mpp) REVERT: A 1601 MET cc_start: 0.9044 (mmt) cc_final: 0.8766 (mmm) REVERT: A 2546 MET cc_start: 0.8445 (mmp) cc_final: 0.8060 (mmp) REVERT: A 2585 THR cc_start: 0.8201 (p) cc_final: 0.6764 (t) REVERT: A 2587 TYR cc_start: 0.8380 (m-80) cc_final: 0.7702 (m-80) REVERT: A 2932 MET cc_start: 0.2219 (ptp) cc_final: 0.1425 (tpp) REVERT: A 3435 PHE cc_start: 0.7699 (t80) cc_final: 0.7010 (t80) REVERT: A 3517 MET cc_start: 0.8593 (tpt) cc_final: 0.7953 (tpt) REVERT: A 3652 MET cc_start: 0.8893 (mmm) cc_final: 0.8343 (mmm) REVERT: A 3778 MET cc_start: 0.8924 (tmm) cc_final: 0.8620 (tmm) REVERT: A 4245 MET cc_start: 0.9166 (mmm) cc_final: 0.8908 (mmt) REVERT: A 4917 ASP cc_start: 0.8328 (m-30) cc_final: 0.8097 (m-30) REVERT: B 19 GLU cc_start: 0.8767 (mp0) cc_final: 0.8198 (mp0) REVERT: B 127 MET cc_start: 0.7692 (mpp) cc_final: 0.7079 (mpp) REVERT: B 196 MET cc_start: 0.8147 (tmm) cc_final: 0.7810 (tmm) REVERT: B 1152 MET cc_start: 0.8282 (tpp) cc_final: 0.7625 (tpp) REVERT: B 1230 MET cc_start: 0.8815 (mpp) cc_final: 0.8240 (mpp) REVERT: B 2585 THR cc_start: 0.8168 (p) cc_final: 0.6736 (t) REVERT: B 2587 TYR cc_start: 0.8394 (m-80) cc_final: 0.7806 (m-80) REVERT: B 2932 MET cc_start: 0.2295 (ptp) cc_final: 0.1507 (tpp) REVERT: B 3081 MET cc_start: 0.3353 (mtt) cc_final: 0.2934 (mtt) REVERT: B 3435 PHE cc_start: 0.7715 (t80) cc_final: 0.6992 (t80) REVERT: B 3517 MET cc_start: 0.8586 (tpt) cc_final: 0.7884 (tpt) REVERT: B 3652 MET cc_start: 0.8890 (mmm) cc_final: 0.8328 (mmm) REVERT: B 3778 MET cc_start: 0.8917 (tmm) cc_final: 0.8608 (tmm) REVERT: B 4245 MET cc_start: 0.9167 (mmm) cc_final: 0.8911 (mmt) REVERT: B 4917 ASP cc_start: 0.8139 (m-30) cc_final: 0.7868 (m-30) REVERT: C 19 GLU cc_start: 0.8773 (mp0) cc_final: 0.8213 (mp0) REVERT: C 127 MET cc_start: 0.7704 (mpp) cc_final: 0.7097 (mpp) REVERT: C 196 MET cc_start: 0.8145 (tmm) cc_final: 0.7810 (tmm) REVERT: C 334 MET cc_start: 0.8963 (mmm) cc_final: 0.8683 (mmt) REVERT: C 1152 MET cc_start: 0.8386 (tpt) cc_final: 0.7805 (tpp) REVERT: C 1230 MET cc_start: 0.8816 (mpp) cc_final: 0.8232 (mpp) REVERT: C 2546 MET cc_start: 0.8392 (mmp) cc_final: 0.7954 (mmp) REVERT: C 2585 THR cc_start: 0.8203 (p) cc_final: 0.6766 (t) REVERT: C 2587 TYR cc_start: 0.8379 (m-80) cc_final: 0.7727 (m-80) REVERT: C 2932 MET cc_start: 0.2293 (ptp) cc_final: 0.1502 (tpp) REVERT: C 3081 MET cc_start: 0.3156 (mtt) cc_final: 0.2842 (mtt) REVERT: C 3435 PHE cc_start: 0.7705 (t80) cc_final: 0.7048 (t80) REVERT: C 3652 MET cc_start: 0.8951 (mmm) cc_final: 0.8388 (mmm) REVERT: C 3778 MET cc_start: 0.8969 (tmm) cc_final: 0.8682 (tmm) REVERT: C 4245 MET cc_start: 0.9164 (mmm) cc_final: 0.8906 (mmt) REVERT: C 4796 MET cc_start: 0.8815 (tpt) cc_final: 0.8613 (tpp) REVERT: C 4839 MET cc_start: 0.9017 (mmt) cc_final: 0.8670 (mmp) REVERT: C 4917 ASP cc_start: 0.8142 (m-30) cc_final: 0.7875 (m-30) REVERT: D 19 GLU cc_start: 0.8757 (mp0) cc_final: 0.8188 (mp0) REVERT: D 127 MET cc_start: 0.7682 (mpp) cc_final: 0.7076 (mpp) REVERT: D 196 MET cc_start: 0.8138 (tmm) cc_final: 0.7806 (tmm) REVERT: D 1152 MET cc_start: 0.8276 (tpt) cc_final: 0.7522 (tpp) REVERT: D 1230 MET cc_start: 0.8814 (mpp) cc_final: 0.8234 (mpp) REVERT: D 2585 THR cc_start: 0.8157 (p) cc_final: 0.6709 (t) REVERT: D 2587 TYR cc_start: 0.8402 (m-80) cc_final: 0.7802 (m-80) REVERT: D 2932 MET cc_start: 0.2295 (ptp) cc_final: 0.1503 (tpp) REVERT: D 3435 PHE cc_start: 0.7705 (t80) cc_final: 0.7044 (t80) REVERT: D 3652 MET cc_start: 0.8958 (mmm) cc_final: 0.8446 (mmm) REVERT: D 3778 MET cc_start: 0.8926 (tmm) cc_final: 0.8609 (tmm) REVERT: D 4245 MET cc_start: 0.9153 (mmm) cc_final: 0.8889 (mmt) REVERT: D 4796 MET cc_start: 0.8811 (tpt) cc_final: 0.8610 (tpp) REVERT: D 4839 MET cc_start: 0.9019 (mmt) cc_final: 0.8674 (mmp) REVERT: D 4917 ASP cc_start: 0.8348 (m-30) cc_final: 0.8118 (m-30) REVERT: E 29 MET cc_start: 0.7466 (tpt) cc_final: 0.7192 (tpt) REVERT: F 29 MET cc_start: 0.7516 (tpt) cc_final: 0.7219 (tpt) REVERT: G 29 MET cc_start: 0.7506 (tpt) cc_final: 0.7199 (tpt) REVERT: H 29 MET cc_start: 0.7509 (tpt) cc_final: 0.7212 (tpt) outliers start: 0 outliers final: 0 residues processed: 733 average time/residue: 1.0836 time to fit residues: 1451.1447 Evaluate side-chains 649 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 649 time to evaluate : 11.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1037 optimal weight: 0.7980 chunk 669 optimal weight: 50.0000 chunk 1001 optimal weight: 10.0000 chunk 505 optimal weight: 7.9990 chunk 329 optimal weight: 10.0000 chunk 324 optimal weight: 5.9990 chunk 1066 optimal weight: 9.9990 chunk 1142 optimal weight: 5.9990 chunk 829 optimal weight: 5.9990 chunk 156 optimal weight: 10.0000 chunk 1318 optimal weight: 4.9990 overall best weight: 4.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2498 HIS A2584 HIS ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.2849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 138280 Z= 0.271 Angle : 0.619 10.281 187684 Z= 0.317 Chirality : 0.040 0.215 21036 Planarity : 0.004 0.060 24392 Dihedral : 5.084 48.723 18840 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.29 % Favored : 90.47 % Rotamer: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.92 (0.07), residues: 17172 helix: 1.02 (0.06), residues: 8104 sheet: -2.32 (0.14), residues: 1284 loop : -2.15 (0.07), residues: 7784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.001 TRP B5019 HIS 0.007 0.001 HIS A1458 PHE 0.036 0.002 PHE D2959 TYR 0.029 0.002 TYR D4080 ARG 0.005 0.000 ARG C2888 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 727 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 727 time to evaluate : 11.387 Fit side-chains REVERT: A 19 GLU cc_start: 0.8795 (mp0) cc_final: 0.8257 (mp0) REVERT: A 127 MET cc_start: 0.7658 (mpp) cc_final: 0.7069 (mpp) REVERT: A 196 MET cc_start: 0.8277 (tmm) cc_final: 0.7976 (tmm) REVERT: A 1230 MET cc_start: 0.8790 (mpp) cc_final: 0.8231 (mpp) REVERT: A 2546 MET cc_start: 0.8390 (mmp) cc_final: 0.7982 (mmp) REVERT: A 2585 THR cc_start: 0.7991 (p) cc_final: 0.7057 (t) REVERT: A 2587 TYR cc_start: 0.8379 (m-80) cc_final: 0.7761 (m-10) REVERT: A 2932 MET cc_start: 0.2418 (ptp) cc_final: 0.1619 (tpp) REVERT: A 3081 MET cc_start: 0.3863 (mtt) cc_final: 0.3660 (mtp) REVERT: A 3435 PHE cc_start: 0.7720 (t80) cc_final: 0.7431 (t80) REVERT: A 3517 MET cc_start: 0.8603 (tpt) cc_final: 0.8068 (tpt) REVERT: A 3652 MET cc_start: 0.8914 (mmm) cc_final: 0.8384 (mmm) REVERT: A 3778 MET cc_start: 0.8937 (tmm) cc_final: 0.8625 (tmm) REVERT: A 4245 MET cc_start: 0.9064 (mmm) cc_final: 0.8833 (mmt) REVERT: A 4796 MET cc_start: 0.8764 (tpt) cc_final: 0.8503 (tpp) REVERT: A 4917 ASP cc_start: 0.8287 (m-30) cc_final: 0.8057 (m-30) REVERT: B 19 GLU cc_start: 0.8805 (mp0) cc_final: 0.8273 (mp0) REVERT: B 127 MET cc_start: 0.7648 (mpp) cc_final: 0.7046 (mpp) REVERT: B 196 MET cc_start: 0.8238 (tmm) cc_final: 0.7945 (tmm) REVERT: B 1230 MET cc_start: 0.8790 (mpp) cc_final: 0.8240 (mpp) REVERT: B 1599 MET cc_start: 0.8301 (tmm) cc_final: 0.8016 (tmm) REVERT: B 2546 MET cc_start: 0.8528 (mmp) cc_final: 0.7964 (mmp) REVERT: B 2585 THR cc_start: 0.8138 (p) cc_final: 0.7005 (t) REVERT: B 2587 TYR cc_start: 0.8385 (m-80) cc_final: 0.7643 (m-80) REVERT: B 2932 MET cc_start: 0.2318 (ptp) cc_final: 0.1515 (tpp) REVERT: B 3081 MET cc_start: 0.3518 (mtt) cc_final: 0.3080 (mtt) REVERT: B 3435 PHE cc_start: 0.7722 (t80) cc_final: 0.7434 (t80) REVERT: B 3517 MET cc_start: 0.8631 (tpt) cc_final: 0.8110 (tpt) REVERT: B 3652 MET cc_start: 0.8908 (mmm) cc_final: 0.8371 (mmm) REVERT: B 3778 MET cc_start: 0.8932 (tmm) cc_final: 0.8620 (tmm) REVERT: B 4245 MET cc_start: 0.9066 (mmm) cc_final: 0.8839 (mmt) REVERT: B 4652 LEU cc_start: 0.9503 (tp) cc_final: 0.9287 (tp) REVERT: B 4796 MET cc_start: 0.8825 (tpt) cc_final: 0.8550 (tpp) REVERT: B 4917 ASP cc_start: 0.8051 (m-30) cc_final: 0.7764 (m-30) REVERT: C 19 GLU cc_start: 0.8792 (mp0) cc_final: 0.8255 (mp0) REVERT: C 127 MET cc_start: 0.7733 (mpp) cc_final: 0.7144 (mpp) REVERT: C 196 MET cc_start: 0.8224 (tmm) cc_final: 0.7929 (tmm) REVERT: C 1230 MET cc_start: 0.8789 (mpp) cc_final: 0.8229 (mpp) REVERT: C 2546 MET cc_start: 0.8375 (mmp) cc_final: 0.7963 (mmp) REVERT: C 2585 THR cc_start: 0.8130 (p) cc_final: 0.6980 (t) REVERT: C 2587 TYR cc_start: 0.8396 (m-80) cc_final: 0.7722 (m-80) REVERT: C 2932 MET cc_start: 0.2270 (ptp) cc_final: 0.1441 (tpp) REVERT: C 3081 MET cc_start: 0.3411 (mtt) cc_final: 0.3089 (mtt) REVERT: C 3435 PHE cc_start: 0.7724 (t80) cc_final: 0.7089 (t80) REVERT: C 3652 MET cc_start: 0.8967 (mmm) cc_final: 0.8438 (mmm) REVERT: C 3778 MET cc_start: 0.8968 (tmm) cc_final: 0.8651 (tmm) REVERT: C 4245 MET cc_start: 0.9063 (mmm) cc_final: 0.8841 (mmt) REVERT: C 4652 LEU cc_start: 0.9542 (tp) cc_final: 0.9333 (tp) REVERT: C 4879 MET cc_start: 0.8623 (tpp) cc_final: 0.8401 (tpp) REVERT: C 4917 ASP cc_start: 0.8051 (m-30) cc_final: 0.7764 (m-30) REVERT: D 19 GLU cc_start: 0.8782 (mp0) cc_final: 0.8242 (mp0) REVERT: D 127 MET cc_start: 0.7714 (mpp) cc_final: 0.7120 (mpp) REVERT: D 196 MET cc_start: 0.8234 (tmm) cc_final: 0.7947 (tmm) REVERT: D 1230 MET cc_start: 0.8792 (mpp) cc_final: 0.8232 (mpp) REVERT: D 1599 MET cc_start: 0.8288 (tmm) cc_final: 0.8005 (tmm) REVERT: D 2546 MET cc_start: 0.8512 (mmp) cc_final: 0.7921 (mmp) REVERT: D 2585 THR cc_start: 0.8059 (p) cc_final: 0.6630 (t) REVERT: D 2587 TYR cc_start: 0.8369 (m-80) cc_final: 0.7606 (m-80) REVERT: D 2932 MET cc_start: 0.2322 (ptp) cc_final: 0.1517 (tpp) REVERT: D 3652 MET cc_start: 0.8972 (mmm) cc_final: 0.8454 (mmm) REVERT: D 3778 MET cc_start: 0.8922 (tmm) cc_final: 0.8620 (tmm) REVERT: D 4245 MET cc_start: 0.9060 (mmm) cc_final: 0.8839 (mmt) REVERT: D 4652 LEU cc_start: 0.9545 (tp) cc_final: 0.9336 (tp) REVERT: D 4879 MET cc_start: 0.8614 (tpp) cc_final: 0.8404 (tpp) REVERT: D 4917 ASP cc_start: 0.8298 (m-30) cc_final: 0.8076 (m-30) REVERT: E 29 MET cc_start: 0.7510 (tpt) cc_final: 0.7266 (tpt) REVERT: F 29 MET cc_start: 0.7527 (tpt) cc_final: 0.7279 (tpt) REVERT: G 29 MET cc_start: 0.7460 (tpt) cc_final: 0.7219 (tpt) REVERT: H 29 MET cc_start: 0.7470 (tpt) cc_final: 0.7222 (tpt) outliers start: 0 outliers final: 0 residues processed: 727 average time/residue: 1.0545 time to fit residues: 1399.1610 Evaluate side-chains 639 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 639 time to evaluate : 10.445 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1525 optimal weight: 10.0000 chunk 1606 optimal weight: 1.9990 chunk 1465 optimal weight: 0.9990 chunk 1562 optimal weight: 10.0000 chunk 940 optimal weight: 9.9990 chunk 680 optimal weight: 30.0000 chunk 1227 optimal weight: 0.9990 chunk 479 optimal weight: 4.9990 chunk 1412 optimal weight: 5.9990 chunk 1478 optimal weight: 9.9990 chunk 1557 optimal weight: 30.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2498 HIS ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS B2584 HIS ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4700 GLN ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1130 GLN ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2498 HIS C2584 HIS ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4700 GLN ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2498 HIS D2584 HIS ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 32 ASN H 32 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.2881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 138280 Z= 0.202 Angle : 0.589 10.065 187684 Z= 0.301 Chirality : 0.040 0.184 21036 Planarity : 0.004 0.060 24392 Dihedral : 4.991 48.567 18840 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.41 % Favored : 91.35 % Rotamer: Outliers : 0.00 % Allowed : 0.78 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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 (0.07), residues: 17172 helix: 1.11 (0.06), residues: 8092 sheet: -2.14 (0.14), residues: 1236 loop : -2.10 (0.07), residues: 7844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRP B5019 HIS 0.006 0.001 HIS A1458 PHE 0.034 0.001 PHE D2959 TYR 0.025 0.001 TYR B4080 ARG 0.005 0.000 ARG D1180 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 724 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 724 time to evaluate : 11.401 Fit side-chains REVERT: A 19 GLU cc_start: 0.8780 (mp0) cc_final: 0.8215 (mp0) REVERT: A 127 MET cc_start: 0.7783 (mpp) cc_final: 0.7173 (mpp) REVERT: A 196 MET cc_start: 0.8253 (tmm) cc_final: 0.8039 (tmm) REVERT: A 1230 MET cc_start: 0.8792 (mpp) cc_final: 0.8228 (mpp) REVERT: A 2546 MET cc_start: 0.8421 (mmp) cc_final: 0.8049 (mmp) REVERT: A 2585 THR cc_start: 0.7956 (p) cc_final: 0.7044 (t) REVERT: A 2587 TYR cc_start: 0.8356 (m-80) cc_final: 0.7749 (m-10) REVERT: A 2932 MET cc_start: 0.2337 (ptp) cc_final: 0.1493 (tpp) REVERT: A 3435 PHE cc_start: 0.7695 (t80) cc_final: 0.6961 (t80) REVERT: A 3517 MET cc_start: 0.8585 (tpt) cc_final: 0.7856 (tpt) REVERT: A 3652 MET cc_start: 0.8879 (mmm) cc_final: 0.8331 (mmm) REVERT: A 3778 MET cc_start: 0.8891 (tmm) cc_final: 0.8572 (tmm) REVERT: A 4245 MET cc_start: 0.9040 (mmm) cc_final: 0.8734 (mmt) REVERT: A 4917 ASP cc_start: 0.8297 (m-30) cc_final: 0.8073 (m-30) REVERT: B 19 GLU cc_start: 0.8788 (mp0) cc_final: 0.8235 (mp0) REVERT: B 127 MET cc_start: 0.7863 (mpp) cc_final: 0.7249 (mpp) REVERT: B 196 MET cc_start: 0.8242 (tmm) cc_final: 0.8024 (tmm) REVERT: B 1152 MET cc_start: 0.8320 (tpp) cc_final: 0.7672 (tpp) REVERT: B 1230 MET cc_start: 0.8751 (mpp) cc_final: 0.8211 (mpp) REVERT: B 1601 MET cc_start: 0.9030 (mmt) cc_final: 0.8726 (mmm) REVERT: B 2546 MET cc_start: 0.8500 (mmp) cc_final: 0.7842 (mmp) REVERT: B 2585 THR cc_start: 0.7954 (p) cc_final: 0.6819 (t) REVERT: B 2587 TYR cc_start: 0.8346 (m-80) cc_final: 0.7592 (m-80) REVERT: B 2932 MET cc_start: 0.2288 (ptp) cc_final: 0.1517 (tpp) REVERT: B 3081 MET cc_start: 0.3559 (mtt) cc_final: 0.3144 (mtt) REVERT: B 3435 PHE cc_start: 0.7713 (t80) cc_final: 0.7421 (t80) REVERT: B 3517 MET cc_start: 0.8604 (tpt) cc_final: 0.8078 (tpt) REVERT: B 3652 MET cc_start: 0.8870 (mmm) cc_final: 0.8327 (mmm) REVERT: B 3778 MET cc_start: 0.8886 (tmm) cc_final: 0.8565 (tmm) REVERT: B 4245 MET cc_start: 0.9045 (mmm) cc_final: 0.8832 (mmt) REVERT: B 4839 MET cc_start: 0.9063 (mmt) cc_final: 0.8660 (mmp) REVERT: B 4917 ASP cc_start: 0.8081 (m-30) cc_final: 0.7812 (m-30) REVERT: C 19 GLU cc_start: 0.8768 (mp0) cc_final: 0.8203 (mp0) REVERT: C 127 MET cc_start: 0.7804 (mpp) cc_final: 0.7207 (mpp) REVERT: C 196 MET cc_start: 0.8240 (tmm) cc_final: 0.8023 (tmm) REVERT: C 1152 MET cc_start: 0.8459 (tpp) cc_final: 0.7818 (tpp) REVERT: C 1230 MET cc_start: 0.8756 (mpp) cc_final: 0.8205 (mpp) REVERT: C 1730 MET cc_start: 0.8819 (tpp) cc_final: 0.8446 (tpp) REVERT: C 2546 MET cc_start: 0.8432 (mmp) cc_final: 0.8053 (mmp) REVERT: C 2585 THR cc_start: 0.8050 (p) cc_final: 0.6961 (t) REVERT: C 2587 TYR cc_start: 0.8364 (m-80) cc_final: 0.7687 (m-80) REVERT: C 2932 MET cc_start: 0.2248 (ptp) cc_final: 0.1438 (tpp) REVERT: C 3081 MET cc_start: 0.3406 (mtt) cc_final: 0.3084 (mtt) REVERT: C 3435 PHE cc_start: 0.7704 (t80) cc_final: 0.7057 (t80) REVERT: C 3652 MET cc_start: 0.8903 (mmm) cc_final: 0.8349 (mmm) REVERT: C 3778 MET cc_start: 0.8935 (tmm) cc_final: 0.8619 (tmm) REVERT: C 4245 MET cc_start: 0.9075 (mmm) cc_final: 0.8825 (mmt) REVERT: C 4796 MET cc_start: 0.8785 (tpt) cc_final: 0.8525 (tpp) REVERT: C 4917 ASP cc_start: 0.8111 (m-30) cc_final: 0.7840 (m-30) REVERT: D 19 GLU cc_start: 0.8770 (mp0) cc_final: 0.8206 (mp0) REVERT: D 127 MET cc_start: 0.7853 (mpp) cc_final: 0.7247 (mpp) REVERT: D 196 MET cc_start: 0.8240 (tmm) cc_final: 0.8023 (tmm) REVERT: D 1152 MET cc_start: 0.8506 (tpp) cc_final: 0.7868 (tpp) REVERT: D 1230 MET cc_start: 0.8753 (mpp) cc_final: 0.8211 (mpp) REVERT: D 1601 MET cc_start: 0.9022 (mmt) cc_final: 0.8720 (mmm) REVERT: D 2546 MET cc_start: 0.8480 (mmp) cc_final: 0.7823 (mmp) REVERT: D 2585 THR cc_start: 0.7942 (p) cc_final: 0.6794 (t) REVERT: D 2587 TYR cc_start: 0.8350 (m-80) cc_final: 0.7605 (m-80) REVERT: D 2932 MET cc_start: 0.2416 (ptp) cc_final: 0.1592 (tpp) REVERT: D 3081 MET cc_start: 0.4096 (mtt) cc_final: 0.3809 (mtt) REVERT: D 3652 MET cc_start: 0.8910 (mmm) cc_final: 0.8366 (mmm) REVERT: D 3778 MET cc_start: 0.8870 (tmm) cc_final: 0.8568 (tmm) REVERT: D 4245 MET cc_start: 0.9069 (mmm) cc_final: 0.8823 (mmt) REVERT: D 4796 MET cc_start: 0.8778 (tpt) cc_final: 0.8520 (tpp) REVERT: D 4917 ASP cc_start: 0.8324 (m-30) cc_final: 0.8100 (m-30) REVERT: E 29 MET cc_start: 0.7488 (tpt) cc_final: 0.7195 (tpt) REVERT: F 29 MET cc_start: 0.7475 (tpt) cc_final: 0.7182 (tpt) REVERT: G 29 MET cc_start: 0.7466 (tpt) cc_final: 0.7175 (tpt) REVERT: H 29 MET cc_start: 0.7468 (tpt) cc_final: 0.7175 (tpt) outliers start: 0 outliers final: 0 residues processed: 724 average time/residue: 1.0664 time to fit residues: 1424.0299 Evaluate side-chains 660 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 660 time to evaluate : 11.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1026 optimal weight: 5.9990 chunk 1652 optimal weight: 5.9990 chunk 1008 optimal weight: 0.9990 chunk 783 optimal weight: 4.9990 chunk 1148 optimal weight: 0.2980 chunk 1733 optimal weight: 9.9990 chunk 1595 optimal weight: 9.9990 chunk 1380 optimal weight: 9.9990 chunk 143 optimal weight: 5.9990 chunk 1066 optimal weight: 10.0000 chunk 846 optimal weight: 10.0000 overall best weight: 3.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3781 GLN ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1130 GLN ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4700 GLN ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2498 HIS ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4700 GLN ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2498 HIS ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8118 moved from start: 0.2948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 138280 Z= 0.229 Angle : 0.606 10.628 187684 Z= 0.308 Chirality : 0.040 0.203 21036 Planarity : 0.004 0.060 24392 Dihedral : 4.988 49.014 18840 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.86 % Favored : 90.90 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.81 (0.07), residues: 17172 helix: 1.12 (0.06), residues: 8072 sheet: -2.25 (0.13), residues: 1316 loop : -2.08 (0.07), residues: 7784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.001 TRP B5019 HIS 0.007 0.001 HIS A1458 PHE 0.033 0.002 PHE D2959 TYR 0.029 0.001 TYR B 640 ARG 0.006 0.000 ARG C1180 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34344 Ramachandran restraints generated. 17172 Oldfield, 0 Emsley, 17172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 720 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 720 time to evaluate : 11.689 Fit side-chains REVERT: A 19 GLU cc_start: 0.8799 (mp0) cc_final: 0.8247 (mp0) REVERT: A 127 MET cc_start: 0.7705 (mpp) cc_final: 0.7106 (mpp) REVERT: A 196 MET cc_start: 0.8249 (tmm) cc_final: 0.7938 (tmm) REVERT: A 1230 MET cc_start: 0.8793 (mpp) cc_final: 0.8237 (mpp) REVERT: A 1601 MET cc_start: 0.9041 (mmt) cc_final: 0.8741 (mmm) REVERT: A 2228 MET cc_start: 0.8744 (mmm) cc_final: 0.8536 (tpp) REVERT: A 2546 MET cc_start: 0.8379 (mmp) cc_final: 0.7997 (mmp) REVERT: A 2585 THR cc_start: 0.7958 (p) cc_final: 0.6906 (t) REVERT: A 2587 TYR cc_start: 0.8335 (m-80) cc_final: 0.7660 (m-80) REVERT: A 2932 MET cc_start: 0.2494 (ptp) cc_final: 0.1647 (tpp) REVERT: A 3081 MET cc_start: 0.3896 (mtt) cc_final: 0.3589 (mtp) REVERT: A 3435 PHE cc_start: 0.7678 (t80) cc_final: 0.7372 (t80) REVERT: A 3517 MET cc_start: 0.8634 (tpt) cc_final: 0.8092 (tpt) REVERT: A 3652 MET cc_start: 0.8887 (mmm) cc_final: 0.8371 (mmm) REVERT: A 3778 MET cc_start: 0.8882 (tmm) cc_final: 0.8555 (tmm) REVERT: A 4245 MET cc_start: 0.8972 (mmm) cc_final: 0.8735 (mmt) REVERT: A 4639 MET cc_start: 0.8673 (mmt) cc_final: 0.8381 (mmp) REVERT: A 4917 ASP cc_start: 0.8271 (m-30) cc_final: 0.8056 (m-30) REVERT: A 4989 MET cc_start: 0.8429 (tmm) cc_final: 0.8165 (tmm) REVERT: B 19 GLU cc_start: 0.8789 (mp0) cc_final: 0.8238 (mp0) REVERT: B 127 MET cc_start: 0.7794 (mpp) cc_final: 0.7189 (mpp) REVERT: B 196 MET cc_start: 0.8215 (tmm) cc_final: 0.7901 (tmm) REVERT: B 1152 MET cc_start: 0.8276 (tpp) cc_final: 0.7947 (tpp) REVERT: B 1230 MET cc_start: 0.8769 (mpp) cc_final: 0.8227 (mpp) REVERT: B 2546 MET cc_start: 0.8512 (mmp) cc_final: 0.7910 (mmp) REVERT: B 2585 THR cc_start: 0.7950 (p) cc_final: 0.6858 (t) REVERT: B 2587 TYR cc_start: 0.8316 (m-80) cc_final: 0.7542 (m-80) REVERT: B 2932 MET cc_start: 0.2387 (ptp) cc_final: 0.1580 (tpp) REVERT: B 3081 MET cc_start: 0.3659 (mtt) cc_final: 0.3352 (mtp) REVERT: B 3435 PHE cc_start: 0.7692 (t80) cc_final: 0.7390 (t80) REVERT: B 3517 MET cc_start: 0.8573 (tpt) cc_final: 0.8040 (tpt) REVERT: B 3652 MET cc_start: 0.8881 (mmm) cc_final: 0.8365 (mmm) REVERT: B 3778 MET cc_start: 0.8873 (tmm) cc_final: 0.8544 (tmm) REVERT: B 4245 MET cc_start: 0.9019 (mmm) cc_final: 0.8733 (mmt) REVERT: B 4639 MET cc_start: 0.8659 (mmt) cc_final: 0.8360 (mmp) REVERT: B 4796 MET cc_start: 0.8754 (tpt) cc_final: 0.8453 (tpp) REVERT: B 4917 ASP cc_start: 0.8040 (m-30) cc_final: 0.7776 (m-30) REVERT: B 4989 MET cc_start: 0.8442 (tmm) cc_final: 0.8185 (tmm) REVERT: C 19 GLU cc_start: 0.8777 (mp0) cc_final: 0.8226 (mp0) REVERT: C 127 MET cc_start: 0.7799 (mpp) cc_final: 0.7204 (mpp) REVERT: C 196 MET cc_start: 0.8214 (tmm) cc_final: 0.7902 (tmm) REVERT: C 1152 MET cc_start: 0.8220 (tpp) cc_final: 0.7862 (tpp) REVERT: C 1230 MET cc_start: 0.8760 (mpp) cc_final: 0.8215 (mpp) REVERT: C 1730 MET cc_start: 0.8834 (tpp) cc_final: 0.8472 (tpp) REVERT: C 2228 MET cc_start: 0.8746 (mmm) cc_final: 0.8511 (tpp) REVERT: C 2546 MET cc_start: 0.8440 (mmp) cc_final: 0.8051 (mmp) REVERT: C 2585 THR cc_start: 0.8053 (p) cc_final: 0.7004 (t) REVERT: C 2587 TYR cc_start: 0.8343 (m-80) cc_final: 0.7650 (m-80) REVERT: C 2932 MET cc_start: 0.2403 (ptp) cc_final: 0.1572 (tpp) REVERT: C 3081 MET cc_start: 0.3363 (mtt) cc_final: 0.3045 (mtt) REVERT: C 3652 MET cc_start: 0.8912 (mmm) cc_final: 0.8390 (mmm) REVERT: C 3778 MET cc_start: 0.8938 (tmm) cc_final: 0.8623 (tmm) REVERT: C 4245 MET cc_start: 0.9021 (mmm) cc_final: 0.8739 (mmt) REVERT: C 4917 ASP cc_start: 0.8029 (m-30) cc_final: 0.7759 (m-30) REVERT: C 4989 MET cc_start: 0.8466 (tmm) cc_final: 0.8215 (tmm) REVERT: D 19 GLU cc_start: 0.8775 (mp0) cc_final: 0.8224 (mp0) REVERT: D 127 MET cc_start: 0.7791 (mpp) cc_final: 0.7194 (mpp) REVERT: D 196 MET cc_start: 0.8210 (tmm) cc_final: 0.7903 (tmm) REVERT: D 1152 MET cc_start: 0.8326 (tpp) cc_final: 0.7728 (tpp) REVERT: D 1230 MET cc_start: 0.8763 (mpp) cc_final: 0.8220 (mpp) REVERT: D 2228 MET cc_start: 0.8748 (mmm) cc_final: 0.8511 (tpp) REVERT: D 2546 MET cc_start: 0.8469 (mmp) cc_final: 0.7912 (mmp) REVERT: D 2585 THR cc_start: 0.7936 (p) cc_final: 0.6833 (t) REVERT: D 2587 TYR cc_start: 0.8295 (m-80) cc_final: 0.7525 (m-80) REVERT: D 2932 MET cc_start: 0.2464 (ptp) cc_final: 0.1640 (tpp) REVERT: D 3081 MET cc_start: 0.3609 (mtt) cc_final: 0.3312 (mtt) REVERT: D 3652 MET cc_start: 0.8920 (mmm) cc_final: 0.8402 (mmm) REVERT: D 3778 MET cc_start: 0.8863 (tmm) cc_final: 0.8547 (tmm) REVERT: D 4245 MET cc_start: 0.9016 (mmm) cc_final: 0.8733 (mmt) REVERT: D 4639 MET cc_start: 0.8640 (mmt) cc_final: 0.8340 (mmp) REVERT: D 4917 ASP cc_start: 0.8297 (m-30) cc_final: 0.8083 (m-30) REVERT: D 4989 MET cc_start: 0.8462 (tmm) cc_final: 0.8217 (tmm) REVERT: E 29 MET cc_start: 0.7397 (tpt) cc_final: 0.7166 (tpt) REVERT: F 29 MET cc_start: 0.7406 (tpt) cc_final: 0.7169 (tpt) REVERT: F 66 MET cc_start: 0.8351 (ptm) cc_final: 0.8114 (ptm) REVERT: G 29 MET cc_start: 0.7385 (tpt) cc_final: 0.7150 (tpt) REVERT: G 66 MET cc_start: 0.8350 (ptm) cc_final: 0.8113 (ptm) REVERT: H 29 MET cc_start: 0.7387 (tpt) cc_final: 0.7151 (tpt) outliers start: 0 outliers final: 0 residues processed: 720 average time/residue: 1.0956 time to fit residues: 1441.5609 Evaluate side-chains 653 residues out of total 15172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 653 time to evaluate : 11.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1740 random chunks: chunk 1096 optimal weight: 7.9990 chunk 1470 optimal weight: 2.9990 chunk 422 optimal weight: 3.9990 chunk 1272 optimal weight: 3.9990 chunk 203 optimal weight: 10.0000 chunk 383 optimal weight: 10.0000 chunk 1382 optimal weight: 5.9990 chunk 578 optimal weight: 0.7980 chunk 1419 optimal weight: 8.9990 chunk 175 optimal weight: 5.9990 chunk 254 optimal weight: 50.0000 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1130 GLN ** A1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2184 ASN ** A3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4700 GLN ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS ** B3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4700 GLN ** C 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2498 HIS ** C3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C3781 GLN ** C4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4700 GLN ** D 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1130 GLN ** D1558 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2498 HIS ** D3325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D4700 GLN E 32 ASN F 32 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.075445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.056399 restraints weight = 788920.176| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3191 r_free = 0.3191 target = 0.056205 restraints weight = 459787.419| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.056335 restraints weight = 353126.849| |-----------------------------------------------------------------------------| r_work (final): 0.3149 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 138280 Z= 0.221 Angle : 0.598 10.510 187684 Z= 0.304 Chirality : 0.040 0.197 21036 Planarity : 0.004 0.059 24392 Dihedral : 4.952 49.219 18840 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.72 % Favored : 91.04 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.78 (0.07), residues: 17172 helix: 1.16 (0.06), residues: 8056 sheet: -2.33 (0.13), residues: 1432 loop : -2.04 (0.07), residues: 7684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.001 TRP B5019 HIS 0.006 0.001 HIS A1458 PHE 0.032 0.001 PHE B2959 TYR 0.027 0.001 TYR C 692 ARG 0.005 0.000 ARG C1180 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24748.82 seconds wall clock time: 437 minutes 25.86 seconds (26245.86 seconds total)