Starting phenix.real_space_refine (version: dev) on Mon May 16 21:44:33 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.39 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/05_2022/6hix_0231_neut_updated.pdb" } resolution = 3.39 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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= 0.002 sd= 0.019 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A0 GLU 44": "OE1" <-> "OE2" Residue "A1 ASP 133": "OD1" <-> "OD2" Residue "A2 ARG 40": "NH1" <-> "NH2" Residue "A2 ARG 70": "NH1" <-> "NH2" Residue "A2 ARG 119": "NH1" <-> "NH2" Residue "A2 ARG 279": "NH1" <-> "NH2" Residue "A2 ARG 280": "NH1" <-> "NH2" Residue "A2 ARG 302": "NH1" <-> "NH2" Residue "A2 ARG 330": "NH1" <-> "NH2" Residue "A2 ARG 358": "NH1" <-> "NH2" Residue "A2 ARG 376": "NH1" <-> "NH2" Residue "A2 ARG 378": "NH1" <-> "NH2" Residue "A2 ARG 380": "NH1" <-> "NH2" Residue "A4 PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 ARG 59": "NH1" <-> "NH2" Residue "A9 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 43": "NH1" <-> "NH2" Residue "AE PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 129": "OE1" <-> "OE2" Residue "AE PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 336": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 165": "OE1" <-> "OE2" Residue "AF GLU 388": "OE1" <-> "OE2" Residue "AF TYR 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ASP 82": "OD1" <-> "OD2" Residue "AI GLU 104": "OE1" <-> "OE2" Residue "AI PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 147": "OE1" <-> "OE2" Residue "AI TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 195": "OD1" <-> "OD2" Residue "AK TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ASP 204": "OD1" <-> "OD2" Residue "AK TYR 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ARG 56": "NH1" <-> "NH2" Residue "AP ARG 150": "NH1" <-> "NH2" Residue "AP PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 315": "NH1" <-> "NH2" Residue "AP ARG 373": "NH1" <-> "NH2" Residue "AQ PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ARG 29": "NH1" <-> "NH2" Residue "AQ TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU ARG 48": "NH1" <-> "NH2" Residue "AV ASP 63": "OD1" <-> "OD2" Residue "AW TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX GLU 129": "OE1" <-> "OE2" Residue "AX PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY ARG 96": "NH1" <-> "NH2" Residue "AY TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY GLU 197": "OE1" <-> "OE2" Residue "AY TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ab PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ab PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ab PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ab PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ad TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ad PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ad GLU 192": "OE1" <-> "OE2" Residue "Ad TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ae ARG 75": "NH1" <-> "NH2" Residue "Ag PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Al TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Al PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ao ASP 154": "OD1" <-> "OD2" Residue "Ao PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ao TYR 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ap TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ap TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "At ARG 104": "NH1" <-> "NH2" Residue "Av TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Av ARG 167": "NH1" <-> "NH2" Residue "Av PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA ARG 333": "NH1" <-> "NH2" Residue "BA TYR 706": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA ASP 799": "OD1" <-> "OD2" Residue "BB GLU 100": "OE1" <-> "OE2" Residue "BB GLU 259": "OE1" <-> "OE2" Residue "BB TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF ARG 325": "NH1" <-> "NH2" Residue "BG GLU 91": "OE1" <-> "OE2" Residue "BG ARG 183": "NH1" <-> "NH2" Residue "BG PHE 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH ARG 74": "NH1" <-> "NH2" Residue "BH TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI GLU 72": "OE1" <-> "OE2" Residue "BI TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL GLU 125": "OE1" <-> "OE2" Residue "BM ASP 84": "OD1" <-> "OD2" Residue "BM GLU 159": "OE1" <-> "OE2" Residue "BO ASP 141": "OD1" <-> "OD2" Residue "BO GLU 142": "OE1" <-> "OE2" Residue "BO ARG 143": "NH1" <-> "NH2" Residue "BO TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP TYR 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ GLU 116": "OE1" <-> "OE2" Residue "BQ PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS GLU 30": "OE1" <-> "OE2" Residue "BS ARG 32": "NH1" <-> "NH2" Residue "BS GLU 40": "OE1" <-> "OE2" Residue "BT TYR 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV GLU 129": "OE1" <-> "OE2" Residue "BW TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bb PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bc ARG 81": "NH1" <-> "NH2" Residue "Bd ARG 51": "NH1" <-> "NH2" Residue "Bf PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bh PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4597/modules/chem_data/mon_lib" Total number of atoms: 133849 Number of models: 1 Model: "" Number of chains: 98 Chain: "A0" Number of atoms: 1269 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1269 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain breaks: 1 Chain: "A1" Number of atoms: 1788 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1788 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 13, 'TRANS': 203} Chain: "A2" Number of atoms: 3638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 449, 3638 Classifications: {'peptide': 449} Link IDs: {'PTRANS': 40, 'TRANS': 407, 'PCIS': 1} Chain breaks: 1 Chain: "A3" Number of atoms: 1215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1215 Classifications: {'peptide': 150} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 10, 'TRANS': 139} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 11 Chain: "A4" Number of atoms: 1387 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1387 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 14, 'TRANS': 153} Chain: "A5" Number of atoms: 483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 483 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 5, 'TRANS': 49} Chain: "A6" Number of atoms: 568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 568 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain: "A8" Number of atoms: 1203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1203 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 8, 'TRANS': 133} Chain breaks: 1 Chain: "A9" Number of atoms: 459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 459 Classifications: {'peptide': 53} Link IDs: {'PTRANS': 2, 'TRANS': 50} Chain: "AE" Number of atoms: 2390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2390 Classifications: {'peptide': 293} Link IDs: {'PTRANS': 26, 'TRANS': 266} Chain breaks: 1 Chain: "AF" Number of atoms: 3597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3597 Classifications: {'peptide': 442} Link IDs: {'PTRANS': 36, 'TRANS': 405} Chain: "AI" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1790 Classifications: {'peptide': 212} Link IDs: {'PTRANS': 25, 'TRANS': 186} Chain: "AJ" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 965 Classifications: {'peptide': 126} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 7, 'TRANS': 118} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 81 Unresolved non-hydrogen angles: 99 Unresolved non-hydrogen dihedrals: 68 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1, 'PHE:plan': 2} Unresolved non-hydrogen planarities: 33 Chain: "AK" Number of atoms: 2676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2676 Classifications: {'peptide': 323} Link IDs: {'PTRANS': 24, 'TRANS': 297, 'PCIS': 1} Chain breaks: 1 Chain: "AN" Number of atoms: 1508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1508 Classifications: {'peptide': 179} Link IDs: {'PTRANS': 14, 'TRANS': 164} Chain: "AP" Number of atoms: 2904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2904 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 25, 'TRANS': 325, 'PCIS': 1} Chain breaks: 1 Chain: "AQ" Number of atoms: 1020 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1020 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 8, 'TRANS': 116} Chain breaks: 1 Chain: "AR" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1912 Classifications: {'peptide': 227} Link IDs: {'PTRANS': 14, 'TRANS': 212} Chain: "AT" Number of atoms: 287 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 287 Classifications: {'peptide': 35} Link IDs: {'PTRANS': 1, 'TRANS': 33} Chain: "AU" Number of atoms: 1423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1423 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 13, 'TRANS': 160, 'PCIS': 1} Chain breaks: 1 Chain: "AV" Number of atoms: 1424 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1424 Classifications: {'peptide': 181} Link IDs: {'PTRANS': 11, 'TRANS': 169} Chain breaks: 1 Chain: "AW" Number of atoms: 2235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 2235 Classifications: {'peptide': 276} Link IDs: {'PTRANS': 15, 'TRANS': 260} Chain: "AX" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1416 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 17, 'TRANS': 150} Chain: "AY" Number of atoms: 2712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2712 Classifications: {'peptide': 340} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 18, 'TRANS': 321} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 83 Unresolved non-hydrogen angles: 107 Unresolved non-hydrogen dihedrals: 71 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 8, 'TRP:plan': 1, 'GLN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "Ab" Number of atoms: 3545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 453, 3545 Classifications: {'peptide': 453} Incomplete info: {'truncation_to_alanine': 30} Link IDs: {'PTRANS': 41, 'TRANS': 410, 'PCIS': 1} Chain breaks: 1 Unresolved non-hydrogen bonds: 126 Unresolved non-hydrogen angles: 155 Unresolved non-hydrogen dihedrals: 102 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'GLU:plan': 7, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 98 Chain: "Ad" Number of atoms: 2122 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2122 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 16, 'TRANS': 239, 'PCIS': 1} Chain: "Ae" Number of atoms: 927 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 927 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 12, 'TRANS': 103} Chain: "Af" Number of atoms: 1013 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1013 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "Ag" Number of atoms: 2193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2193 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 16, 'TRANS': 242} Chain: "Aj" Number of atoms: 2246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 279, 2246 Classifications: {'peptide': 279} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 19, 'TRANS': 259} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'ASN:plan1': 3} Unresolved non-hydrogen planarities: 9 Chain: "Al" Number of atoms: 1618 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1618 Classifications: {'peptide': 209} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 19, 'TRANS': 189} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "Ao" Number of atoms: 1475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1475 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 20, 'TRANS': 162} Chain breaks: 1 Chain: "Ap" Number of atoms: 2143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 2143 Classifications: {'peptide': 261} Link IDs: {'PTRANS': 18, 'TRANS': 242} Chain: "At" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1100 Classifications: {'peptide': 138} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 14, 'TRANS': 123} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 3, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "Av" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1792 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "AB" Number of atoms: 280 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 280 Classifications: {'peptide': 56} Link IDs: {'TRANS': 55} Chain: "AC" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 140 Classifications: {'peptide': 28} Link IDs: {'TRANS': 27} Chain: "AD" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 140 Classifications: {'peptide': 28} Link IDs: {'TRANS': 27} Chain: "AG" Number of atoms: 135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 135 Classifications: {'peptide': 27} Link IDs: {'TRANS': 26} Chain: "AA" Number of atoms: 12491 Number of conformers: 1 Conformer: "" Number of residues, atoms: 591, 12491 Classifications: {'RNA': 591} Modifications used: {'rna3p_pyr': 185, 'rna2p_pur': 99, 'rna3p_pur': 210, 'rna2p_pyr': 97} Link IDs: {'rna3p': 394, 'rna2p': 196} Chain breaks: 9 Chain: "BA" Number of atoms: 5384 Number of conformers: 1 Conformer: "" Number of residues, atoms: 679, 5384 Classifications: {'peptide': 679} Link IDs: {'PTRANS': 34, 'TRANS': 644} Chain breaks: 1 Chain: "BB" Number of atoms: 2966 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 2966 Classifications: {'peptide': 389} Incomplete info: {'truncation_to_alanine': 66} Link IDs: {'PTRANS': 22, 'TRANS': 366} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 236 Unresolved non-hydrogen angles: 298 Unresolved non-hydrogen dihedrals: 199 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 5, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 124 Chain: "BC" Number of atoms: 3821 Number of conformers: 1 Conformer: "" Number of residues, atoms: 478, 3821 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 21, 'TRANS': 456} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "BD" Number of atoms: 2063 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 2063 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 351} Link IDs: {'PTRANS': 20, 'CIS': 1, 'TRANS': 395} Unresolved chain link angles: 20 Unresolved non-hydrogen bonds: 1333 Unresolved non-hydrogen angles: 1707 Unresolved non-hydrogen dihedrals: 1113 Unresolved non-hydrogen chiralities: 118 Planarities with less than four sites: {'GLN:plan1': 19, 'ASP:plan': 20, 'TYR:plan': 17, 'ASN:plan1': 8, 'TRP:plan': 5, 'HIS:plan': 6, 'PHE:plan': 18, 'GLU:plan': 30, 'ARG:plan': 35} Unresolved non-hydrogen planarities: 757 Chain: "BE" Number of atoms: 3105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 392, 3105 Classifications: {'peptide': 392} Link IDs: {'PTRANS': 24, 'TRANS': 367} Chain breaks: 2 Chain: "BF" Number of atoms: 2838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 345, 2838 Classifications: {'peptide': 345} Link IDs: {'PTRANS': 16, 'TRANS': 328} Chain breaks: 1 Chain: "BG" Number of atoms: 2503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 319, 2503 Classifications: {'peptide': 319} Link IDs: {'PTRANS': 19, 'TRANS': 299} Chain: "BH" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1729 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 15, 'TRANS': 195} Chain: "BI" Number of atoms: 2609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 319, 2609 Classifications: {'peptide': 319} Link IDs: {'PTRANS': 19, 'TRANS': 299} Chain: "BJ" Number of atoms: 1339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1339 Classifications: {'peptide': 166} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 7, 'TRANS': 158} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 44 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 4, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "BK" Number of atoms: 1996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 1996 Classifications: {'peptide': 258} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 20, 'TRANS': 237} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 136 Unresolved non-hydrogen dihedrals: 93 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 72 Chain: "BL" Number of atoms: 1887 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1887 Classifications: {'peptide': 234} Link IDs: {'PTRANS': 9, 'TRANS': 224} Chain breaks: 3 Chain: "BM" Number of atoms: 2015 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 2015 Classifications: {'peptide': 245} Link IDs: {'PTRANS': 19, 'TRANS': 225} Chain: "BN" Number of atoms: 1714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1714 Classifications: {'peptide': 214} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 8, 'TRANS': 205} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 103 Unresolved non-hydrogen dihedrals: 68 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 5, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 51 Chain: "BO" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1146 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 9, 'TRANS': 137} Chain breaks: 1 Chain: "BP" Number of atoms: 1550 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1550 Classifications: {'peptide': 202} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 22, 'TRANS': 179} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "BQ" Number of atoms: 1675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1675 Classifications: {'peptide': 216} Link IDs: {'PTRANS': 12, 'TRANS': 203} Chain: "BR" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1650 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 8, 'TRANS': 186} Chain: "BS" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 784 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "BT" Number of atoms: 1389 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1389 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 7, 'TRANS': 160} Chain: "BU" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 694 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "BV" Number of atoms: 1307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1307 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 10, 'TRANS': 144} Chain: "BW" Number of atoms: 1557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1557 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 11, 'TRANS': 175} Chain: "BX" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 867 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain breaks: 1 Chain: "BY" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 877 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 7, 'TRANS': 93, 'PCIS': 1} Chain: "BZ" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1390 Classifications: {'peptide': 190} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 10, 'TRANS': 179} Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 29 Chain: "Ba" Number of atoms: 1224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1224 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 10, 'TRANS': 128} Chain: "Bb" Number of atoms: 770 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 770 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "Bc" Number of atoms: 781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 781 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 6, 'TRANS': 83} Chain: "Bd" Number of atoms: 1113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1113 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Be" Number of atoms: 822 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 822 Classifications: {'peptide': 101} Link IDs: {'CIS': 1, 'PTRANS': 5, 'TRANS': 94} Chain: "Bf" Number of atoms: 434 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 434 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 4, 'TRANS': 45} Chain breaks: 1 Chain: "Bg" Number of atoms: 656 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 656 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 6, 'TRANS': 75} Chain: "Bh" Number of atoms: 730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 730 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 6, 'TRANS': 84} Chain: "UA" Number of atoms: 276 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 276 Classifications: {'peptide': 46} Link IDs: {'TRANS': 45} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 92 Planarities with less than four sites: {'UNK:plan-1': 46} Unresolved non-hydrogen planarities: 46 Chain: "UB" Number of atoms: 240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 240 Classifications: {'peptide': 40} Link IDs: {'TRANS': 39} Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 80 Planarities with less than four sites: {'UNK:plan-1': 40} Unresolved non-hydrogen planarities: 40 Chain: "UC" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 72 Classifications: {'peptide': 12} Link IDs: {'TRANS': 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Planarities with less than four sites: {'UNK:plan-1': 12} Unresolved non-hydrogen planarities: 12 Chain: "UD" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1062 Classifications: {'peptide': 177} Link IDs: {'TRANS': 176} Chain breaks: 3 Unresolved non-hydrogen bonds: 177 Unresolved non-hydrogen angles: 354 Planarities with less than four sites: {'UNK:plan-1': 177} Unresolved non-hydrogen planarities: 177 Chain: "UE" Number of atoms: 132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 132 Classifications: {'peptide': 22} Link IDs: {'CIS': 1, 'TRANS': 20} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 44 Planarities with less than four sites: {'UNK:plan-1': 22} Unresolved non-hydrogen planarities: 22 Chain: "UF" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 144 Classifications: {'peptide': 24} Link IDs: {'TRANS': 23} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 48 Planarities with less than four sites: {'UNK:plan-1': 24} Unresolved non-hydrogen planarities: 24 Chain: "UG" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 144 Classifications: {'peptide': 24} Link IDs: {'TRANS': 23} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 48 Planarities with less than four sites: {'UNK:plan-1': 24} Unresolved non-hydrogen planarities: 24 Chain: "UH" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 72 Classifications: {'peptide': 12} Link IDs: {'TRANS': 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Planarities with less than four sites: {'UNK:plan-1': 12} Unresolved non-hydrogen planarities: 12 Chain: "UI" Number of atoms: 102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 102 Classifications: {'peptide': 17} Link IDs: {'TRANS': 16} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 34 Planarities with less than four sites: {'UNK:plan-1': 17} Unresolved non-hydrogen planarities: 17 Chain: "UK" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 60 Classifications: {'peptide': 10} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Planarities with less than four sites: {'UNK:plan-1': 10} Unresolved non-hydrogen planarities: 10 Chain: "UL" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 90 Classifications: {'peptide': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 30 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "UM" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 36 Classifications: {'peptide': 6} Link IDs: {'TRANS': 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "UN" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 144 Classifications: {'peptide': 24} Link IDs: {'TRANS': 23} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 48 Planarities with less than four sites: {'UNK:plan-1': 24} Unresolved non-hydrogen planarities: 24 Chain: "UU" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 66 Classifications: {'peptide': 11} Link IDs: {'TRANS': 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Planarities with less than four sites: {'UNK:plan-1': 11} Unresolved non-hydrogen planarities: 11 Chain: "UV" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 48 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "UW" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 42 Classifications: {'peptide': 7} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "UX" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 48 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "A5" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A9" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "Av" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 44 Unusual residues: {'NAD': 1} Classifications: {'undetermined': 1} Chain: "AA" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Unusual residues: {' MG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Chain: "BX" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Be" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "Bh" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 9591 SG CYSA5 57 60.771 89.085 150.275 1.00 40.52 S ATOM 9612 SG CYSA5 60 59.992 87.728 147.270 1.00 54.61 S ATOM 9691 SG CYSA5 70 61.273 90.704 146.318 1.00 40.52 S ATOM 9736 SG CYSA5 75 58.300 90.838 147.700 1.00 55.77 S ATOM 11666 SG CYSA9 72 128.513 164.914 193.711 1.00 56.26 S ATOM 11693 SG CYSA9 75 128.228 162.071 195.513 1.00 45.95 S ATOM 11809 SG CYSA9 88 126.047 161.235 194.204 1.00 61.29 S ATOM A0GL3 SG CYSBX 79 71.498 122.563 80.589 1.00 47.18 S ATOM A0GLS SG CYSBX 82 70.319 120.482 77.809 1.00 60.08 S ATOM A0GRP SG CYSBX 116 73.617 119.529 79.065 1.00 54.68 S ATOM A0GSF SG CYSBX 119 83.686 126.065 75.616 1.00 51.26 S ATOM A0GT4 SG CYSBX 122 86.636 123.719 75.455 1.00 48.27 S ATOM A0GXF SG CYSBX 140 87.009 126.805 77.598 1.00 44.92 S ATOM A0GY0 SG CYSBX 143 87.643 126.947 73.893 1.00 53.17 S ATOM A0LZ7 SG CYSBe 13 186.578 82.245 68.507 1.00 49.55 S ATOM A0LZP SG CYSBe 16 188.310 79.940 66.752 1.00 41.76 S ATOM A0MA8 SG CYSBe 63 188.839 82.144 69.748 1.00 47.45 S ATOM A0MAV SG CYSBe 66 190.365 83.092 66.969 1.00 46.63 S ATOM A0NE8 SG CYSBh 6 57.413 124.641 99.127 1.00 45.09 S ATOM A0NF0 SG CYSBh 9 54.524 126.625 98.715 1.00 56.80 S ATOM A0NKC SG CYSBh 32 54.525 123.973 101.608 1.00 50.84 S ATOM A0NL0 SG CYSBh 35 53.512 123.197 97.578 1.00 46.99 S Time building chain proxies: 53.49, per 1000 atoms: 0.40 Number of scatterers: 133849 At special positions: 0 Unit cell: (298.85, 223.79, 315.53, 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 6 29.99 S 601 16.00 P 593 15.00 Mg 7 11.99 O 25882 8.00 N 24243 7.00 C 82517 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYSBA 354 " - pdb=" SG CYSBA 404 " distance=2.04 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: 43.41 Conformation dependent library (CDL) restraints added in 12.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination Zn2+ tetrahedral coordination pdb=" ZNA5 100 " pdb="ZN ZNA5 100 " - pdb=" SG CYSA5 60 " pdb="ZN ZNA5 100 " - pdb=" SG CYSA5 75 " pdb="ZN ZNA5 100 " - pdb=" SG CYSA5 70 " pdb="ZN ZNA5 100 " - pdb=" SG CYSA5 57 " pdb=" ZNA9 500 " pdb="ZN ZNA9 500 " - pdb=" SG CYSA9 72 " pdb="ZN ZNA9 500 " - pdb=" SG CYSA9 88 " pdb="ZN ZNA9 500 " - pdb=" SG CYSA9 75 " pdb="ZN ZNA9 500 " - pdb=" ND1 HISA9 94 " pdb=" ZNBX 201 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 82 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 116 " pdb="ZN ZNBX 201 " - pdb=" ND1 HISBX 113 " pdb="ZN ZNBX 201 " - pdb=" SG CYSBX 79 " pdb=" ZNBX 202 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 122 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 140 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 143 " pdb="ZN ZNBX 202 " - pdb=" SG CYSBX 119 " pdb=" ZNBe 500 " pdb="ZN ZNBe 500 " - pdb=" SG CYSBe 16 " pdb="ZN ZNBe 500 " - pdb=" SG CYSBe 63 " pdb="ZN ZNBe 500 " - pdb=" SG CYSBe 13 " pdb="ZN ZNBe 500 " - pdb=" SG CYSBe 66 " pdb=" ZNBh 100 " pdb="ZN ZNBh 100 " - pdb=" SG CYSBh 9 " pdb="ZN ZNBh 100 " - pdb=" SG CYSBh 6 " pdb="ZN ZNBh 100 " - pdb=" SG CYSBh 32 " pdb="ZN ZNBh 100 " - pdb=" SG CYSBh 35 " Number of angles added : 30 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29024 Finding SS restraints... Warning!!! ksdssp method is not applicable forstructures with more than 99999 atoms! Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 565 helices and 84 sheets defined 48.7% alpha, 8.2% beta 76 base pairs and 213 stacking pairs defined. Time for finding SS restraints: 54.71 Creating SS restraints... Processing helix chain 'A0' and resid 106 through 124 removed outlier: 4.077A pdb=" N VALA0 110 " --> pdb=" O ASPA0 106 " (cutoff:3.500A) Processing helix chain 'A0' and resid 133 through 145 removed outlier: 3.609A pdb=" N ARGA0 137 " --> pdb=" O ASNA0 133 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N VALA0 138 " --> pdb=" O SERA0 134 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N GLUA0 139 " --> pdb=" O ASNA0 135 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEUA0 144 " --> pdb=" O LEUA0 140 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLUA0 145 " --> pdb=" O ASPA0 141 " (cutoff:3.500A) Processing helix chain 'A0' and resid 147 through 154 Processing helix chain 'A0' and resid 157 through 163 removed outlier: 4.022A pdb=" N LYSA0 163 " --> pdb=" O THRA0 159 " (cutoff:3.500A) Processing helix chain 'A0' and resid 164 through 171 removed outlier: 4.351A pdb=" N PHEA0 168 " --> pdb=" O ASPA0 164 " (cutoff:3.500A) Processing helix chain 'A1' and resid 29 through 38 removed outlier: 3.771A pdb=" N ARGA1 33 " --> pdb=" O GLYA1 29 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N TYRA1 34 " --> pdb=" O LEUA1 30 " (cutoff:3.500A) Processing helix chain 'A1' and resid 42 through 47 removed outlier: 4.117A pdb=" N CYSA1 46 " --> pdb=" O TRPA1 42 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N ASNA1 47 " --> pdb=" O ALAA1 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 42 through 47' Processing helix chain 'A1' and resid 50 through 59 removed outlier: 4.136A pdb=" N GLYA1 59 " --> pdb=" O TYRA1 55 " (cutoff:3.500A) Processing helix chain 'A1' and resid 123 through 134 removed outlier: 4.183A pdb=" N GLYA1 134 " --> pdb=" O VALA1 130 " (cutoff:3.500A) Processing helix chain 'A1' and resid 135 through 144 removed outlier: 3.521A pdb=" N ARGA1 143 " --> pdb=" O PHEA1 139 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N SERA1 144 " --> pdb=" O ILEA1 140 " (cutoff:3.500A) Processing helix chain 'A1' and resid 150 through 189 removed outlier: 3.613A pdb=" N LYSA1 186 " --> pdb=" O GLUA1 182 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLUA1 187 " --> pdb=" O SERA1 183 " (cutoff:3.500A) Processing helix chain 'A1' and resid 193 through 205 removed outlier: 3.972A pdb=" N GLUA1 198 " --> pdb=" O GLYA1 194 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLUA1 199 " --> pdb=" O LYSA1 195 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VALA1 200 " --> pdb=" O LYSA1 196 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYRA1 204 " --> pdb=" O VALA1 200 " (cutoff:3.500A) Processing helix chain 'A1' and resid 207 through 226 removed outlier: 4.463A pdb=" N LEUA1 226 " --> pdb=" O LYSA1 222 " (cutoff:3.500A) Processing helix chain 'A2' and resid 9 through 18 removed outlier: 4.028A pdb=" N PHEA2 13 " --> pdb=" O SERA2 9 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLUA2 15 " --> pdb=" O ALAA2 11 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHEA2 16 " --> pdb=" O ALAA2 12 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N VALA2 17 " --> pdb=" O PHEA2 13 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ASPA2 18 " --> pdb=" O TYRA2 14 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 24 Processing helix chain 'A2' and resid 35 through 43 removed outlier: 3.813A pdb=" N LYSA2 42 " --> pdb=" O VALA2 38 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N SERA2 43 " --> pdb=" O LEUA2 39 " (cutoff:3.500A) Processing helix chain 'A2' and resid 44 through 72 removed outlier: 3.703A pdb=" N GLNA2 72 " --> pdb=" O TYRA2 68 " (cutoff:3.500A) Processing helix chain 'A2' and resid 81 through 120 removed outlier: 4.301A pdb=" N LYSA2 85 " --> pdb=" O PROA2 81 " (cutoff:3.500A) Processing helix chain 'A2' and resid 150 through 159 Processing helix chain 'A2' and resid 178 through 212 removed outlier: 5.019A pdb=" N TRPA2 208 " --> pdb=" O ALAA2 204 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N SERA2 209 " --> pdb=" O TYRA2 205 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAA2 212 " --> pdb=" O TRPA2 208 " (cutoff:3.500A) Processing helix chain 'A2' and resid 214 through 220 removed outlier: 4.269A pdb=" N TYRA2 218 " --> pdb=" O SERA2 214 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N THRA2 219 " --> pdb=" O ALAA2 215 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N GLUA2 220 " --> pdb=" O TYRA2 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'A2' and resid 214 through 220' Processing helix chain 'A2' and resid 270 through 281 removed outlier: 3.634A pdb=" N ARGA2 274 " --> pdb=" O ASNA2 270 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N SERA2 281 " --> pdb=" O ALAA2 277 " (cutoff:3.500A) Processing helix chain 'A2' and resid 314 through 319 removed outlier: 4.038A pdb=" N GLUA2 319 " --> pdb=" O PROA2 315 " (cutoff:3.500A) Processing helix chain 'A2' and resid 332 through 341 removed outlier: 4.118A pdb=" N GLYA2 341 " --> pdb=" O ALAA2 337 " (cutoff:3.500A) Processing helix chain 'A2' and resid 362 through 367 removed outlier: 4.645A pdb=" N VALA2 366 " --> pdb=" O PROA2 362 " (cutoff:3.500A) Processing helix chain 'A2' and resid 368 through 387 Processing helix chain 'A2' and resid 394 through 402 removed outlier: 4.408A pdb=" N SERA2 398 " --> pdb=" O LYSA2 394 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARGA2 402 " --> pdb=" O SERA2 398 " (cutoff:3.500A) Processing helix chain 'A2' and resid 404 through 413 removed outlier: 3.707A pdb=" N TYRA2 413 " --> pdb=" O VALA2 409 " (cutoff:3.500A) Processing helix chain 'A2' and resid 414 through 428 removed outlier: 4.820A pdb=" N ASPA2 418 " --> pdb=" O THRA2 414 " (cutoff:3.500A) Processing helix chain 'A2' and resid 443 through 449 removed outlier: 4.732A pdb=" N THRA2 447 " --> pdb=" O GLYA2 443 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VALA2 448 " --> pdb=" O GLYA2 444 " (cutoff:3.500A) Proline residue: A2 449 - end of helix No H-bonds generated for 'chain 'A2' and resid 443 through 449' Processing helix chain 'A3' and resid 73 through 78 removed outlier: 4.352A pdb=" N HISA3 77 " --> pdb=" O HISA3 73 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N SERA3 78 " --> pdb=" O PROA3 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'A3' and resid 73 through 78' Processing helix chain 'A3' and resid 79 through 89 Processing helix chain 'A3' and resid 102 through 113 removed outlier: 4.023A pdb=" N ARGA3 111 " --> pdb=" O LYSA3 107 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VALA3 112 " --> pdb=" O ARGA3 108 " (cutoff:3.500A) Processing helix chain 'A3' and resid 122 through 131 removed outlier: 3.680A pdb=" N ILEA3 130 " --> pdb=" O ALAA3 126 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLYA3 131 " --> pdb=" O LYSA3 127 " (cutoff:3.500A) Processing helix chain 'A3' and resid 137 through 146 removed outlier: 4.163A pdb=" N LEUA3 141 " --> pdb=" O SERA3 137 " (cutoff:3.500A) Proline residue: A3 146 - end of helix Processing helix chain 'A3' and resid 157 through 200 removed outlier: 3.576A pdb=" N META3 172 " --> pdb=" O LYSA3 168 " (cutoff:3.500A) Processing helix chain 'A4' and resid 49 through 59 removed outlier: 3.868A pdb=" N VALA4 55 " --> pdb=" O HISA4 51 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N HISA4 57 " --> pdb=" O SERA4 53 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEUA4 58 " --> pdb=" O GLUA4 54 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N GLUA4 59 " --> pdb=" O VALA4 55 " (cutoff:3.500A) Processing helix chain 'A4' and resid 108 through 124 removed outlier: 3.953A pdb=" N ILEA4 123 " --> pdb=" O GLUA4 119 " (cutoff:3.500A) Processing helix chain 'A5' and resid 31 through 41 removed outlier: 4.222A pdb=" N LYSA5 38 " --> pdb=" O GLNA5 34 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N VALA5 39 " --> pdb=" O LEUA5 35 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYRA5 40 " --> pdb=" O ARGA5 36 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLYA5 41 " --> pdb=" O ARGA5 37 " (cutoff:3.500A) Processing helix chain 'A5' and resid 42 through 48 Processing helix chain 'A5' and resid 72 through 78 removed outlier: 4.289A pdb=" N GLNA5 77 " --> pdb=" O GLUA5 73 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILEA5 78 " --> pdb=" O ASPA5 74 " (cutoff:3.500A) Processing helix chain 'A6' and resid 55 through 61 removed outlier: 4.897A pdb=" N ASPA6 61 " --> pdb=" O THRA6 57 " (cutoff:3.500A) Processing helix chain 'A8' and resid 44 through 50 removed outlier: 3.815A pdb=" N ARGA8 49 " --> pdb=" O GLUA8 45 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LYSA8 50 " --> pdb=" O GLUA8 46 " (cutoff:3.500A) Processing helix chain 'A8' and resid 67 through 74 removed outlier: 3.577A pdb=" N GLNA8 71 " --> pdb=" O META8 67 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARGA8 73 " --> pdb=" O VALA8 69 " (cutoff:3.500A) Processing helix chain 'A8' and resid 100 through 109 removed outlier: 4.613A pdb=" N ARGA8 107 " --> pdb=" O VALA8 103 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N TYRA8 108 " --> pdb=" O LYSA8 104 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N TYRA8 109 " --> pdb=" O ASPA8 105 " (cutoff:3.500A) Processing helix chain 'A8' and resid 114 through 127 removed outlier: 3.935A pdb=" N ARGA8 124 " --> pdb=" O LEUA8 120 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEUA8 125 " --> pdb=" O TYRA8 121 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILEA8 127 " --> pdb=" O SERA8 123 " (cutoff:3.500A) Processing helix chain 'A8' and resid 143 through 152 removed outlier: 4.659A pdb=" N GLYA8 150 " --> pdb=" O ASPA8 146 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SERA8 151 " --> pdb=" O ILEA8 147 " (cutoff:3.500A) Processing helix chain 'A8' and resid 153 through 158 removed outlier: 3.737A pdb=" N GLUA8 157 " --> pdb=" O SERA8 153 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N ARGA8 158 " --> pdb=" O ILEA8 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'A8' and resid 153 through 158' Processing helix chain 'A8' and resid 165 through 170 removed outlier: 5.476A pdb=" N ALAA8 169 " --> pdb=" O GLYA8 165 " (cutoff:3.500A) Proline residue: A8 170 - end of helix No H-bonds generated for 'chain 'A8' and resid 165 through 170' Processing helix chain 'A9' and resid 64 through 69 removed outlier: 3.945A pdb=" N LEUA9 68 " --> pdb=" O SERA9 64 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N LYSA9 69 " --> pdb=" O ARGA9 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'A9' and resid 64 through 69' Processing helix chain 'A9' and resid 106 through 111 removed outlier: 4.709A pdb=" N GLNA9 111 " --> pdb=" O META9 106 " (cutoff:3.500A) No H-bonds generated for 'chain 'A9' and resid 106 through 111' Processing helix chain 'AE' and resid 50 through 55 removed outlier: 3.625A pdb=" N ARGAE 54 " --> pdb=" O ARGAE 50 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ASPAE 55 " --> pdb=" O GLUAE 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 50 through 55' Processing helix chain 'AE' and resid 94 through 112 removed outlier: 3.915A pdb=" N LYSAE 100 " --> pdb=" O ILEAE 96 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N TYRAE 101 " --> pdb=" O ARGAE 97 " (cutoff:3.500A) Proline residue: AE 112 - end of helix Processing helix chain 'AE' and resid 115 through 123 removed outlier: 4.190A pdb=" N ALAAE 120 " --> pdb=" O GLNAE 116 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N TRPAE 121 " --> pdb=" O ASPAE 117 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ASPAE 122 " --> pdb=" O THRAE 118 " (cutoff:3.500A) Processing helix chain 'AE' and resid 198 through 209 removed outlier: 3.503A pdb=" N ALAAE 202 " --> pdb=" O LYSAE 198 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALAAE 203 " --> pdb=" O PROAE 199 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHEAE 204 " --> pdb=" O HISAE 200 " (cutoff:3.500A) Processing helix chain 'AE' and resid 370 through 375 removed outlier: 3.932A pdb=" N LEUAE 374 " --> pdb=" O ASPAE 370 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N ALAAE 375 " --> pdb=" O LEUAE 371 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 370 through 375' Processing helix chain 'AE' and resid 234 through 239 removed outlier: 3.689A pdb=" N HISAE 237 " --> pdb=" O ASPAE 234 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N LYSAE 239 " --> pdb=" O ARGAE 236 " (cutoff:3.500A) Processing helix chain 'AF' and resid 65 through 70 Proline residue: AF 70 - end of helix Processing helix chain 'AF' and resid 140 through 162 removed outlier: 3.901A pdb=" N LEUAF 144 " --> pdb=" O GLUAF 140 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLNAF 156 " --> pdb=" O METAF 152 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ASNAF 157 " --> pdb=" O VALAF 153 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N PHEAF 158 " --> pdb=" O ARGAF 154 " (cutoff:3.500A) removed outlier: 9.250A pdb=" N ALAAF 159 " --> pdb=" O CYSAF 155 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N SERAF 160 " --> pdb=" O GLNAF 156 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N LYSAF 161 " --> pdb=" O ASNAF 157 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N TRPAF 162 " --> pdb=" O PHEAF 158 " (cutoff:3.500A) Processing helix chain 'AF' and resid 205 through 210 removed outlier: 3.698A pdb=" N METAF 209 " --> pdb=" O LYSAF 205 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N LEUAF 210 " --> pdb=" O PROAF 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'AF' and resid 205 through 210' Processing helix chain 'AF' and resid 215 through 234 Processing helix chain 'AF' and resid 248 through 260 removed outlier: 3.719A pdb=" N TYRAF 252 " --> pdb=" O THRAF 248 " (cutoff:3.500A) Processing helix chain 'AF' and resid 286 through 294 removed outlier: 3.649A pdb=" N GLYAF 292 " --> pdb=" O ALAAF 288 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N PHEAF 294 " --> pdb=" O PHEAF 290 " (cutoff:3.500A) Processing helix chain 'AF' and resid 339 through 347 removed outlier: 4.805A pdb=" N ASPAF 347 " --> pdb=" O ALAAF 343 " (cutoff:3.500A) Processing helix chain 'AF' and resid 352 through 371 removed outlier: 5.065A pdb=" N GLUAF 365 " --> pdb=" O ASPAF 361 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N HISAF 366 " --> pdb=" O GLUAF 362 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILEAF 370 " --> pdb=" O HISAF 366 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEUAF 371 " --> pdb=" O LYSAF 367 " (cutoff:3.500A) Processing helix chain 'AF' and resid 372 through 383 removed outlier: 3.527A pdb=" N ASNAF 377 " --> pdb=" O PROAF 373 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N GLNAF 378 " --> pdb=" O HISAF 374 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEUAF 379 " --> pdb=" O ILEAF 375 " (cutoff:3.500A) Proline residue: AF 380 - end of helix Processing helix chain 'AF' and resid 399 through 417 removed outlier: 5.107A pdb=" N ASPAF 414 " --> pdb=" O GLUAF 410 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N METAF 415 " --> pdb=" O ALAAF 411 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N TYRAF 416 " --> pdb=" O GLUAF 412 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N LYSAF 417 " --> pdb=" O SERAF 413 " (cutoff:3.500A) Processing helix chain 'AF' and resid 131 through 137 removed outlier: 3.702A pdb=" N GLYAF 136 " --> pdb=" O ASPAF 131 " (cutoff:3.500A) Processing helix chain 'AI' and resid 28 through 33 removed outlier: 3.771A pdb=" N VALAI 32 " --> pdb=" O PROAI 28 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N GLYAI 33 " --> pdb=" O GLYAI 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'AI' and resid 28 through 33' Processing helix chain 'AI' and resid 43 through 50 Proline residue: AI 50 - end of helix Processing helix chain 'AI' and resid 51 through 59 removed outlier: 3.542A pdb=" N LEUAI 57 " --> pdb=" O LYSAI 53 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N THRAI 59 " --> pdb=" O METAI 55 " (cutoff:3.500A) Processing helix chain 'AI' and resid 60 through 68 removed outlier: 4.389A pdb=" N METAI 64 " --> pdb=" O TYRAI 60 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALAAI 68 " --> pdb=" O METAI 64 " (cutoff:3.500A) Processing helix chain 'AI' and resid 82 through 87 Proline residue: AI 87 - end of helix Processing helix chain 'AI' and resid 92 through 97 removed outlier: 3.929A pdb=" N ASNAI 96 " --> pdb=" O CYSAI 92 " (cutoff:3.500A) Processing helix chain 'AI' and resid 140 through 146 Processing helix chain 'AI' and resid 147 through 152 removed outlier: 4.090A pdb=" N ARGAI 152 " --> pdb=" O LEUAI 148 " (cutoff:3.500A) Processing helix chain 'AI' and resid 158 through 166 Processing helix chain 'AI' and resid 181 through 197 removed outlier: 3.687A pdb=" N GLUAI 197 " --> pdb=" O ARGAI 193 " (cutoff:3.500A) Processing helix chain 'AI' and resid 198 through 203 removed outlier: 6.125A pdb=" N ILEAI 203 " --> pdb=" O TRPAI 199 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 8 through 13 removed outlier: 4.844A pdb=" N SERAJ 13 " --> pdb=" O VALAJ 9 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 41 through 51 removed outlier: 3.840A pdb=" N HISAJ 51 " --> pdb=" O LYSAJ 47 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 58 through 64 removed outlier: 4.078A pdb=" N VALAJ 62 " --> pdb=" O ASNAJ 58 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 65 through 72 removed outlier: 3.917A pdb=" N GLYAJ 71 " --> pdb=" O GLNAJ 67 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 85 through 99 removed outlier: 3.951A pdb=" N ARGAJ 89 " --> pdb=" O PROAJ 85 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 104 through 129 removed outlier: 3.756A pdb=" N PHEAJ 116 " --> pdb=" O LEUAJ 112 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEUAJ 117 " --> pdb=" O METAJ 113 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N LYSAJ 118 " --> pdb=" O ALAAJ 114 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N LEUAJ 119 " --> pdb=" O VALAJ 115 " (cutoff:3.500A) Proline residue: AJ 123 - end of helix removed outlier: 4.462A pdb=" N THRAJ 129 " --> pdb=" O LEUAJ 125 " (cutoff:3.500A) Processing helix chain 'AK' and resid 28 through 39 Processing helix chain 'AK' and resid 67 through 76 removed outlier: 3.679A pdb=" N LEUAK 75 " --> pdb=" O GLUAK 71 " (cutoff:3.500A) Processing helix chain 'AK' and resid 79 through 91 Processing helix chain 'AK' and resid 120 through 130 removed outlier: 3.586A pdb=" N ARGAK 130 " --> pdb=" O LEUAK 126 " (cutoff:3.500A) Processing helix chain 'AK' and resid 138 through 143 removed outlier: 3.649A pdb=" N ARGAK 142 " --> pdb=" O PROAK 138 " (cutoff:3.500A) Processing helix chain 'AK' and resid 150 through 162 removed outlier: 3.696A pdb=" N ALAAK 154 " --> pdb=" O THRAK 150 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYRAK 155 " --> pdb=" O LEUAK 151 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLUAK 156 " --> pdb=" O GLUAK 152 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N METAK 160 " --> pdb=" O GLUAK 156 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LYSAK 161 " --> pdb=" O ILEAK 157 " (cutoff:3.500A) Proline residue: AK 162 - end of helix Processing helix chain 'AK' and resid 172 through 188 removed outlier: 4.551A pdb=" N ARGAK 178 " --> pdb=" O GLUAK 174 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARGAK 179 " --> pdb=" O THRAK 175 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VALAK 180 " --> pdb=" O ARGAK 176 " (cutoff:3.500A) Processing helix chain 'AK' and resid 206 through 237 removed outlier: 3.552A pdb=" N ARGAK 216 " --> pdb=" O GLUAK 212 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ARGAK 219 " --> pdb=" O GLUAK 215 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAK 236 " --> pdb=" O GLUAK 232 " (cutoff:3.500A) Proline residue: AK 237 - end of helix Processing helix chain 'AK' and resid 238 through 243 removed outlier: 3.685A pdb=" N LEUAK 242 " --> pdb=" O LEUAK 238 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N HISAK 243 " --> pdb=" O ILEAK 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 238 through 243' Processing helix chain 'AK' and resid 251 through 262 removed outlier: 3.855A pdb=" N ILEAK 255 " --> pdb=" O THRAK 251 " (cutoff:3.500A) Proline residue: AK 262 - end of helix Processing helix chain 'AK' and resid 263 through 273 removed outlier: 3.994A pdb=" N HISAK 273 " --> pdb=" O TRPAK 269 " (cutoff:3.500A) Processing helix chain 'AK' and resid 281 through 296 removed outlier: 3.865A pdb=" N LEUAK 287 " --> pdb=" O ARGAK 283 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALAAK 288 " --> pdb=" O GLUAK 284 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ARGAK 295 " --> pdb=" O TYRAK 291 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLYAK 296 " --> pdb=" O LEUAK 292 " (cutoff:3.500A) Processing helix chain 'AK' and resid 302 through 311 removed outlier: 3.708A pdb=" N ILEAK 308 " --> pdb=" O GLUAK 304 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N METAK 311 " --> pdb=" O ARGAK 307 " (cutoff:3.500A) Processing helix chain 'AK' and resid 316 through 326 removed outlier: 5.119A pdb=" N GLUAK 326 " --> pdb=" O LYSAK 322 " (cutoff:3.500A) Processing helix chain 'AK' and resid 327 through 332 removed outlier: 4.020A pdb=" N GLYAK 331 " --> pdb=" O ALAAK 327 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N GLUAK 332 " --> pdb=" O ALAAK 328 " (cutoff:3.500A) No H-bonds generated for 'chain 'AK' and resid 327 through 332' Processing helix chain 'AN' and resid 53 through 67 Processing helix chain 'AN' and resid 96 through 101 Processing helix chain 'AN' and resid 117 through 125 Processing helix chain 'AN' and resid 126 through 142 removed outlier: 3.721A pdb=" N METAN 130 " --> pdb=" O PROAN 126 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N HISAN 141 " --> pdb=" O GLUAN 137 " (cutoff:3.500A) Processing helix chain 'AN' and resid 145 through 156 Proline residue: AN 152 - end of helix removed outlier: 4.634A pdb=" N LYSAN 155 " --> pdb=" O ALAAN 151 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAAN 156 " --> pdb=" O PROAN 152 " (cutoff:3.500A) Processing helix chain 'AP' and resid 16 through 22 removed outlier: 4.642A pdb=" N ALAAP 20 " --> pdb=" O PROAP 16 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILEAP 21 " --> pdb=" O ARGAP 17 " (cutoff:3.500A) Proline residue: AP 22 - end of helix No H-bonds generated for 'chain 'AP' and resid 16 through 22' Processing helix chain 'AP' and resid 27 through 33 removed outlier: 4.312A pdb=" N ILEAP 31 " --> pdb=" O PROAP 27 " (cutoff:3.500A) Proline residue: AP 33 - end of helix Processing helix chain 'AP' and resid 68 through 73 removed outlier: 3.749A pdb=" N ARGAP 73 " --> pdb=" O ARGAP 69 " (cutoff:3.500A) Processing helix chain 'AP' and resid 80 through 88 removed outlier: 3.516A pdb=" N ASNAP 87 " --> pdb=" O ASPAP 83 " (cutoff:3.500A) Proline residue: AP 88 - end of helix Processing helix chain 'AP' and resid 93 through 98 removed outlier: 4.383A pdb=" N LEUAP 97 " --> pdb=" O SERAP 93 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N THRAP 98 " --> pdb=" O ILEAP 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 93 through 98' Processing helix chain 'AP' and resid 127 through 136 removed outlier: 5.073A pdb=" N ASNAP 131 " --> pdb=" O SERAP 127 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N VALAP 136 " --> pdb=" O ASPAP 132 " (cutoff:3.500A) Processing helix chain 'AP' and resid 150 through 155 removed outlier: 4.014A pdb=" N ALAAP 154 " --> pdb=" O ARGAP 150 " (cutoff:3.500A) Proline residue: AP 155 - end of helix No H-bonds generated for 'chain 'AP' and resid 150 through 155' Processing helix chain 'AP' and resid 176 through 187 Processing helix chain 'AP' and resid 196 through 204 Processing helix chain 'AP' and resid 207 through 212 removed outlier: 3.567A pdb=" N ILEAP 211 " --> pdb=" O GLYAP 207 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VALAP 212 " --> pdb=" O GLUAP 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 207 through 212' Processing helix chain 'AP' and resid 238 through 249 removed outlier: 3.885A pdb=" N ALAAP 248 " --> pdb=" O LEUAP 244 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLYAP 249 " --> pdb=" O ILEAP 245 " (cutoff:3.500A) Processing helix chain 'AP' and resid 258 through 268 Proline residue: AP 268 - end of helix Processing helix chain 'AP' and resid 281 through 288 Processing helix chain 'AP' and resid 298 through 305 Processing helix chain 'AP' and resid 332 through 347 removed outlier: 4.468A pdb=" N LEUAP 347 " --> pdb=" O GLNAP 343 " (cutoff:3.500A) Processing helix chain 'AP' and resid 363 through 368 removed outlier: 3.761A pdb=" N VALAP 367 " --> pdb=" O THRAP 363 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N LYSAP 368 " --> pdb=" O ALAAP 364 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 363 through 368' Processing helix chain 'AP' and resid 349 through 355 removed outlier: 4.329A pdb=" N GLYAP 353 " --> pdb=" O PROAP 350 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N LEUAP 355 " --> pdb=" O THRAP 352 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 59 through 75 removed outlier: 3.920A pdb=" N ARGAQ 73 " --> pdb=" O ALAAQ 69 " (cutoff:3.500A) Proline residue: AQ 75 - end of helix Processing helix chain 'AQ' and resid 133 through 149 removed outlier: 4.196A pdb=" N ALAAQ 143 " --> pdb=" O GLYAQ 139 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLYAQ 144 " --> pdb=" O ILEAQ 140 " (cutoff:3.500A) Proline residue: AQ 146 - end of helix Proline residue: AQ 149 - end of helix Processing helix chain 'AQ' and resid 161 through 166 removed outlier: 3.553A pdb=" N PHEAQ 166 " --> pdb=" O GLUAQ 162 " (cutoff:3.500A) Processing helix chain 'AR' and resid 62 through 81 removed outlier: 3.545A pdb=" N ASPAR 81 " --> pdb=" O METAR 77 " (cutoff:3.500A) Processing helix chain 'AR' and resid 88 through 107 removed outlier: 3.989A pdb=" N ALAAR 92 " --> pdb=" O ALAAR 88 " (cutoff:3.500A) Processing helix chain 'AR' and resid 108 through 120 removed outlier: 3.557A pdb=" N PHEAR 118 " --> pdb=" O GLNAR 114 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N HISAR 120 " --> pdb=" O ALAAR 116 " (cutoff:3.500A) Processing helix chain 'AR' and resid 121 through 137 removed outlier: 4.063A pdb=" N VALAR 125 " --> pdb=" O ASPAR 121 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASPAR 126 " --> pdb=" O PROAR 122 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TYRAR 132 " --> pdb=" O ALAAR 128 " (cutoff:3.500A) Proline residue: AR 133 - end of helix Processing helix chain 'AR' and resid 167 through 172 removed outlier: 4.607A pdb=" N SERAR 171 " --> pdb=" O ASNAR 167 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ASPAR 172 " --> pdb=" O ARGAR 168 " (cutoff:3.500A) No H-bonds generated for 'chain 'AR' and resid 167 through 172' Processing helix chain 'AR' and resid 202 through 218 removed outlier: 3.581A pdb=" N ALAAR 208 " --> pdb=" O HISAR 204 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LYSAR 215 " --> pdb=" O ARGAR 211 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N PHEAR 216 " --> pdb=" O TRPAR 212 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LYSAR 217 " --> pdb=" O ALAAR 213 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N THRAR 218 " --> pdb=" O SERAR 214 " (cutoff:3.500A) Processing helix chain 'AR' and resid 219 through 236 removed outlier: 3.763A pdb=" N GLYAR 236 " --> pdb=" O LEUAR 232 " (cutoff:3.500A) Processing helix chain 'AR' and resid 242 through 247 removed outlier: 3.905A pdb=" N VALAR 246 " --> pdb=" O HISAR 242 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N ASPAR 247 " --> pdb=" O PROAR 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'AR' and resid 242 through 247' Processing helix chain 'AR' and resid 251 through 266 removed outlier: 3.786A pdb=" N ASNAR 260 " --> pdb=" O GLUAR 256 " (cutoff:3.500A) Processing helix chain 'AT' and resid 10 through 15 Processing helix chain 'AT' and resid 20 through 41 removed outlier: 4.588A pdb=" N LEUAT 24 " --> pdb=" O PHEAT 20 " (cutoff:3.500A) Proline residue: AT 25 - end of helix removed outlier: 7.103A pdb=" N ARGAT 28 " --> pdb=" O LEUAT 24 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAT 31 " --> pdb=" O ALAAT 27 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLUAT 40 " --> pdb=" O GLUAT 36 " (cutoff:3.500A) Processing helix chain 'AU' and resid 13 through 25 removed outlier: 3.563A pdb=" N LEUAU 17 " --> pdb=" O ALAAU 13 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAU 19 " --> pdb=" O LEUAU 15 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILEAU 20 " --> pdb=" O GLUAU 16 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ARGAU 21 " --> pdb=" O LEUAU 17 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N SERAU 22 " --> pdb=" O ASPAU 18 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N METAU 23 " --> pdb=" O ARGAU 19 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N LEUAU 24 " --> pdb=" O ILEAU 20 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N ARGAU 25 " --> pdb=" O ARGAU 21 " (cutoff:3.500A) Processing helix chain 'AU' and resid 26 through 31 Processing helix chain 'AU' and resid 32 through 53 Processing helix chain 'AU' and resid 54 through 74 removed outlier: 4.010A pdb=" N HISAU 73 " --> pdb=" O ALAAU 69 " (cutoff:3.500A) Processing helix chain 'AU' and resid 76 through 88 removed outlier: 4.191A pdb=" N ASNAU 82 " --> pdb=" O GLNAU 78 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASNAU 88 " --> pdb=" O LEUAU 84 " (cutoff:3.500A) Processing helix chain 'AU' and resid 92 through 102 Processing helix chain 'AU' and resid 103 through 117 removed outlier: 3.570A pdb=" N SERAU 116 " --> pdb=" O GLUAU 112 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N ARGAU 117 " --> pdb=" O LEUAU 113 " (cutoff:3.500A) Processing helix chain 'AU' and resid 130 through 136 removed outlier: 4.682A pdb=" N TYRAU 134 " --> pdb=" O PROAU 130 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N THRAU 135 " --> pdb=" O GLUAU 131 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N LEUAU 136 " --> pdb=" O GLUAU 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'AU' and resid 130 through 136' Processing helix chain 'AU' and resid 165 through 182 removed outlier: 3.573A pdb=" N ARGAU 178 " --> pdb=" O CYSAU 174 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARGAU 182 " --> pdb=" O ARGAU 178 " (cutoff:3.500A) Processing helix chain 'AU' and resid 190 through 203 removed outlier: 4.069A pdb=" N LEUAU 194 " --> pdb=" O ASNAU 190 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N TRPAU 198 " --> pdb=" O LEUAU 194 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N LYSAU 199 " --> pdb=" O ILEAU 195 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLUAU 200 " --> pdb=" O ASPAU 196 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHEAU 201 " --> pdb=" O ALAAU 197 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASPAU 202 " --> pdb=" O TRPAU 198 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N VALAU 203 " --> pdb=" O LYSAU 199 " (cutoff:3.500A) Processing helix chain 'AV' and resid 63 through 75 removed outlier: 3.641A pdb=" N THRAV 67 " --> pdb=" O ASPAV 63 " (cutoff:3.500A) Proline residue: AV 72 - end of helix removed outlier: 4.498A pdb=" N ASNAV 75 " --> pdb=" O ASNAV 71 " (cutoff:3.500A) Processing helix chain 'AV' and resid 223 through 229 removed outlier: 4.103A pdb=" N ALAAV 229 " --> pdb=" O ALAAV 225 " (cutoff:3.500A) Processing helix chain 'AW' and resid 6 through 11 removed outlier: 3.917A pdb=" N METAW 10 " --> pdb=" O PROAW 6 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N GLYAW 11 " --> pdb=" O ARGAW 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'AW' and resid 6 through 11' Processing helix chain 'AW' and resid 71 through 77 removed outlier: 4.019A pdb=" N GLNAW 75 " --> pdb=" O ILEAW 71 " (cutoff:3.500A) Proline residue: AW 77 - end of helix Processing helix chain 'AW' and resid 109 through 128 removed outlier: 4.378A pdb=" N LEUAW 128 " --> pdb=" O THRAW 124 " (cutoff:3.500A) Processing helix chain 'AW' and resid 141 through 153 removed outlier: 3.533A pdb=" N LEUAW 145 " --> pdb=" O SERAW 141 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VALAW 151 " --> pdb=" O ILEAW 147 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ILEAW 152 " --> pdb=" O ASPAW 148 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAW 153 " --> pdb=" O ILEAW 149 " (cutoff:3.500A) Processing helix chain 'AW' and resid 156 through 167 removed outlier: 3.793A pdb=" N SERAW 167 " --> pdb=" O GLNAW 163 " (cutoff:3.500A) Processing helix chain 'AW' and resid 169 through 190 Processing helix chain 'AW' and resid 249 through 260 Processing helix chain 'AX' and resid 100 through 112 removed outlier: 4.057A pdb=" N TYRAX 104 " --> pdb=" O CYSAX 100 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N TRPAX 112 " --> pdb=" O LYSAX 108 " (cutoff:3.500A) Processing helix chain 'AX' and resid 121 through 127 removed outlier: 3.727A pdb=" N SERAX 127 " --> pdb=" O GLYAX 123 " (cutoff:3.500A) Processing helix chain 'AX' and resid 130 through 139 Processing helix chain 'AX' and resid 147 through 152 removed outlier: 3.831A pdb=" N VALAX 151 " --> pdb=" O LEUAX 147 " (cutoff:3.500A) Processing helix chain 'AX' and resid 168 through 179 removed outlier: 3.506A pdb=" N VALAX 173 " --> pdb=" O LYSAX 169 " (cutoff:3.500A) Processing helix chain 'AY' and resid 8 through 14 removed outlier: 4.494A pdb=" N TYRAY 12 " --> pdb=" O ARGAY 8 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHEAY 13 " --> pdb=" O SERAY 9 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ARGAY 14 " --> pdb=" O LYSAY 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'AY' and resid 8 through 14' Processing helix chain 'AY' and resid 35 through 41 Processing helix chain 'AY' and resid 52 through 64 removed outlier: 3.787A pdb=" N LEUAY 56 " --> pdb=" O ASPAY 52 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N GLUAY 57 " --> pdb=" O ARGAY 53 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N LEUAY 58 " --> pdb=" O GLUAY 54 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ARGAY 63 " --> pdb=" O LEUAY 59 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N HISAY 64 " --> pdb=" O GLUAY 60 " (cutoff:3.500A) Processing helix chain 'AY' and resid 86 through 98 Processing helix chain 'AY' and resid 171 through 176 removed outlier: 4.250A pdb=" N VALAY 175 " --> pdb=" O SERAY 171 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARGAY 176 " --> pdb=" O VALAY 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'AY' and resid 171 through 176' Processing helix chain 'AY' and resid 233 through 239 removed outlier: 4.142A pdb=" N GLUAY 239 " --> pdb=" O GLNAY 235 " (cutoff:3.500A) Processing helix chain 'AY' and resid 250 through 308 removed outlier: 4.019A pdb=" N ALAAY 258 " --> pdb=" O LYSAY 254 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHEAY 273 " --> pdb=" O GLNAY 269 " (cutoff:3.500A) Proline residue: AY 276 - end of helix Processing helix chain 'AY' and resid 317 through 340 removed outlier: 3.757A pdb=" N ALAAY 340 " --> pdb=" O GLUAY 336 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 41 through 54 removed outlier: 3.505A pdb=" N LEUAb 54 " --> pdb=" O GLNAb 50 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 73 through 78 removed outlier: 3.832A pdb=" N PHEAb 77 " --> pdb=" O SERAb 73 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLNAb 78 " --> pdb=" O ASPAb 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 73 through 78' Processing helix chain 'Ab' and resid 88 through 93 removed outlier: 4.111A pdb=" N PHEAb 92 " --> pdb=" O THRAb 88 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 107 through 112 removed outlier: 4.380A pdb=" N ARGAb 111 " --> pdb=" O SERAb 107 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THRAb 112 " --> pdb=" O ASPAb 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 107 through 112' Processing helix chain 'Ab' and resid 131 through 149 Processing helix chain 'Ab' and resid 196 through 201 removed outlier: 3.542A pdb=" N PHEAb 200 " --> pdb=" O THRAb 196 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N TRPAb 201 " --> pdb=" O HISAb 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 196 through 201' Processing helix chain 'Ab' and resid 211 through 216 removed outlier: 3.538A pdb=" N LEUAb 215 " --> pdb=" O GLUAb 211 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLNAb 216 " --> pdb=" O LEUAb 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 211 through 216' Processing helix chain 'Ab' and resid 264 through 272 removed outlier: 3.540A pdb=" N ASPAb 268 " --> pdb=" O PROAb 264 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALAAb 269 " --> pdb=" O ALAAb 265 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N SERAb 270 " --> pdb=" O SERAb 266 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N THRAb 271 " --> pdb=" O VALAb 267 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N GLNAb 272 " --> pdb=" O ASPAb 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 264 through 272' Processing helix chain 'Ab' and resid 294 through 302 removed outlier: 3.791A pdb=" N ARGAb 301 " --> pdb=" O GLUAb 297 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 303 through 308 removed outlier: 5.208A pdb=" N GLNAb 308 " --> pdb=" O ASNAb 304 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 309 through 316 removed outlier: 4.460A pdb=" N ASNAb 316 " --> pdb=" O GLUAb 312 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 365 through 375 Processing helix chain 'Ab' and resid 386 through 401 Proline residue: Ab 401 - end of helix Processing helix chain 'Ab' and resid 415 through 426 removed outlier: 4.224A pdb=" N GLNAb 419 " --> pdb=" O ASPAb 415 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARGAb 425 " --> pdb=" O PHEAb 421 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 435 through 447 removed outlier: 3.736A pdb=" N GLUAb 439 " --> pdb=" O ASPAb 435 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARGAb 447 " --> pdb=" O ALAAb 443 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 448 through 454 removed outlier: 3.984A pdb=" N LEUAb 452 " --> pdb=" O LYSAb 448 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ARGAb 453 " --> pdb=" O PROAb 449 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N VALAb 454 " --> pdb=" O SERAb 450 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 448 through 454' Processing helix chain 'Ab' and resid 469 through 474 removed outlier: 3.973A pdb=" N TRPAb 473 " --> pdb=" O ASPAb 469 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ALAAb 474 " --> pdb=" O PROAb 470 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 469 through 474' Processing helix chain 'Ab' and resid 491 through 496 removed outlier: 4.725A pdb=" N THRAb 495 " --> pdb=" O SERAb 491 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEUAb 496 " --> pdb=" O ARGAb 492 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 491 through 496' Processing helix chain 'Ad' and resid 33 through 47 removed outlier: 6.078A pdb=" N GLUAd 47 " --> pdb=" O GLUAd 43 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 58 through 104 removed outlier: 4.567A pdb=" N VALAd 77 " --> pdb=" O ARGAd 73 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ASNAd 78 " --> pdb=" O TYRAd 74 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLYAd 104 " --> pdb=" O ILEAd 100 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 105 through 115 removed outlier: 3.722A pdb=" N GLUAd 110 " --> pdb=" O ASPAd 106 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N METAd 114 " --> pdb=" O GLUAd 110 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N LEUAd 115 " --> pdb=" O GLUAd 111 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 144 through 149 removed outlier: 3.861A pdb=" N ARGAd 148 " --> pdb=" O VALAd 144 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SERAd 149 " --> pdb=" O PROAd 145 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ad' and resid 144 through 149' Processing helix chain 'Ad' and resid 159 through 166 removed outlier: 4.253A pdb=" N ALAAd 163 " --> pdb=" O ARGAd 159 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N METAd 164 " --> pdb=" O PROAd 160 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 178 through 204 removed outlier: 3.839A pdb=" N VALAd 182 " --> pdb=" O GLUAd 178 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEUAd 185 " --> pdb=" O ARGAd 181 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASNAd 191 " --> pdb=" O THRAd 187 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 208 through 238 removed outlier: 4.383A pdb=" N GLYAd 238 " --> pdb=" O LEUAd 234 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 239 through 248 removed outlier: 3.916A pdb=" N ASPAd 247 " --> pdb=" O ARGAd 243 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N VALAd 248 " --> pdb=" O TYRAd 244 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 249 through 259 Processing helix chain 'Ae' and resid 51 through 57 removed outlier: 4.479A pdb=" N ASPAe 55 " --> pdb=" O PROAe 51 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASNAe 56 " --> pdb=" O GLUAe 52 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLYAe 57 " --> pdb=" O TRPAe 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ae' and resid 51 through 57' Processing helix chain 'Ae' and resid 83 through 96 Proline residue: Ae 88 - end of helix removed outlier: 3.561A pdb=" N LEUAe 91 " --> pdb=" O VALAe 87 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 151 through 156 removed outlier: 3.560A pdb=" N TYRAe 155 " --> pdb=" O THRAe 151 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N LYSAe 156 " --> pdb=" O ASNAe 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ae' and resid 151 through 156' Processing helix chain 'Ae' and resid 136 through 141 removed outlier: 4.218A pdb=" N VALAe 139 " --> pdb=" O ASPAe 136 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N ARGAe 141 " --> pdb=" O SERAe 138 " (cutoff:3.500A) Processing helix chain 'Af' and resid 83 through 88 removed outlier: 4.012A pdb=" N PHEAf 87 " --> pdb=" O LEUAf 83 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N ARGAf 88 " --> pdb=" O SERAf 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'Af' and resid 83 through 88' Processing helix chain 'Af' and resid 103 through 121 removed outlier: 5.204A pdb=" N ALAAf 121 " --> pdb=" O GLUAf 117 " (cutoff:3.500A) Processing helix chain 'Af' and resid 125 through 141 removed outlier: 3.817A pdb=" N ALAAf 140 " --> pdb=" O GLNAf 136 " (cutoff:3.500A) Processing helix chain 'Af' and resid 148 through 162 removed outlier: 4.551A pdb=" N TRPAf 152 " --> pdb=" O ALAAf 148 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ARGAf 153 " --> pdb=" O LEUAf 149 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N TRPAf 158 " --> pdb=" O ARGAf 154 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ASNAf 159 " --> pdb=" O ARGAf 155 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N LEUAf 160 " --> pdb=" O HISAf 156 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N ARGAf 162 " --> pdb=" O TRPAf 158 " (cutoff:3.500A) Processing helix chain 'Af' and resid 66 through 72 removed outlier: 5.904A pdb=" N SERAf 69 " --> pdb=" O HISAf 66 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASPAf 72 " --> pdb=" O SERAf 69 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 23 through 31 Processing helix chain 'Ag' and resid 32 through 41 removed outlier: 3.586A pdb=" N LYSAg 39 " --> pdb=" O HISAg 35 " (cutoff:3.500A) Proline residue: Ag 41 - end of helix Processing helix chain 'Ag' and resid 75 through 89 removed outlier: 3.558A pdb=" N SERAg 88 " --> pdb=" O ASNAg 84 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N THRAg 89 " --> pdb=" O ASNAg 85 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 98 through 103 removed outlier: 4.743A pdb=" N HISAg 103 " --> pdb=" O ALAAg 99 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 114 through 120 removed outlier: 4.873A pdb=" N TRPAg 118 " --> pdb=" O ASNAg 114 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ASNAg 119 " --> pdb=" O PROAg 115 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N TYRAg 120 " --> pdb=" O TRPAg 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ag' and resid 114 through 120' Processing helix chain 'Ag' and resid 137 through 167 Processing helix chain 'Ag' and resid 168 through 189 removed outlier: 4.087A pdb=" N GLNAg 172 " --> pdb=" O CYSAg 168 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SERAg 173 " --> pdb=" O VALAg 169 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLUAg 176 " --> pdb=" O GLNAg 172 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N VALAg 186 " --> pdb=" O LYSAg 182 " (cutoff:3.500A) Proline residue: Ag 187 - end of helix Processing helix chain 'Ag' and resid 192 through 207 removed outlier: 3.693A pdb=" N ASNAg 196 " --> pdb=" O ASPAg 192 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 215 through 224 removed outlier: 4.294A pdb=" N PHEAg 222 " --> pdb=" O GLUAg 218 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SERAg 223 " --> pdb=" O TYRAg 219 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N VALAg 224 " --> pdb=" O ARGAg 220 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 226 through 257 removed outlier: 4.131A pdb=" N LEUAg 257 " --> pdb=" O ARGAg 253 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 37 through 43 Processing helix chain 'Aj' and resid 62 through 80 Processing helix chain 'Aj' and resid 87 through 96 Processing helix chain 'Aj' and resid 106 through 114 removed outlier: 3.686A pdb=" N ASNAj 113 " --> pdb=" O GLNAj 109 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHEAj 114 " --> pdb=" O ILEAj 110 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 117 through 131 Processing helix chain 'Aj' and resid 144 through 156 removed outlier: 4.001A pdb=" N TYRAj 148 " --> pdb=" O ASPAj 144 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 198 through 212 Processing helix chain 'Aj' and resid 265 through 274 removed outlier: 3.836A pdb=" N METAj 269 " --> pdb=" O THRAj 265 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N METAj 270 " --> pdb=" O ARGAj 266 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N GLNAj 271 " --> pdb=" O HISAj 267 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLUAj 273 " --> pdb=" O METAj 269 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N GLUAj 274 " --> pdb=" O METAj 270 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 278 through 289 removed outlier: 3.643A pdb=" N VALAj 282 " --> pdb=" O SERAj 278 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARGAj 283 " --> pdb=" O PROAj 279 " (cutoff:3.500A) Processing helix chain 'Al' and resid 27 through 32 removed outlier: 4.394A pdb=" N LYSAl 31 " --> pdb=" O PROAl 27 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYRAl 32 " --> pdb=" O SERAl 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'Al' and resid 27 through 32' Processing helix chain 'Al' and resid 37 through 45 removed outlier: 3.545A pdb=" N ASNAl 44 " --> pdb=" O ASPAl 40 " (cutoff:3.500A) Processing helix chain 'Al' and resid 75 through 85 removed outlier: 3.504A pdb=" N TYRAl 79 " --> pdb=" O ARGAl 75 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LEUAl 85 " --> pdb=" O GLUAl 81 " (cutoff:3.500A) Processing helix chain 'Al' and resid 93 through 99 removed outlier: 4.066A pdb=" N LEUAl 97 " --> pdb=" O ASPAl 93 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYSAl 98 " --> pdb=" O PHEAl 94 " (cutoff:3.500A) Proline residue: Al 99 - end of helix No H-bonds generated for 'chain 'Al' and resid 93 through 99' Processing helix chain 'Al' and resid 101 through 106 removed outlier: 3.696A pdb=" N GLUAl 105 " --> pdb=" O GLNAl 101 " (cutoff:3.500A) Processing helix chain 'Al' and resid 172 through 185 removed outlier: 3.798A pdb=" N PHEAl 176 " --> pdb=" O ASPAl 172 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYSAl 182 " --> pdb=" O GLUAl 178 " (cutoff:3.500A) Proline residue: Al 185 - end of helix Processing helix chain 'Al' and resid 202 through 217 removed outlier: 3.578A pdb=" N GLYAl 217 " --> pdb=" O LEUAl 213 " (cutoff:3.500A) Processing helix chain 'Al' and resid 51 through 56 removed outlier: 3.616A pdb=" N ASNAl 55 " --> pdb=" O PROAl 52 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N VALAl 56 " --> pdb=" O GLUAl 53 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 60 through 69 removed outlier: 3.609A pdb=" N GLYAo 69 " --> pdb=" O METAo 65 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 78 through 83 removed outlier: 3.955A pdb=" N GLUAo 82 " --> pdb=" O GLYAo 78 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 97 through 128 removed outlier: 3.975A pdb=" N LEUAo 111 " --> pdb=" O GLNAo 107 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 136 through 143 Processing helix chain 'Ao' and resid 215 through 220 removed outlier: 5.228A pdb=" N SERAo 220 " --> pdb=" O SERAo 216 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 234 through 242 removed outlier: 3.606A pdb=" N ALAAo 239 " --> pdb=" O ARGAo 235 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASPAo 242 " --> pdb=" O TRPAo 238 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 78 through 84 removed outlier: 3.693A pdb=" N HISAp 83 " --> pdb=" O GLNAp 79 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 147 through 152 removed outlier: 3.938A pdb=" N THRAp 151 " --> pdb=" O TYRAp 147 " (cutoff:3.500A) Proline residue: Ap 152 - end of helix No H-bonds generated for 'chain 'Ap' and resid 147 through 152' Processing helix chain 'Ap' and resid 195 through 209 Processing helix chain 'Ap' and resid 251 through 274 removed outlier: 3.988A pdb=" N LEUAp 255 " --> pdb=" O SERAp 251 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILEAp 256 " --> pdb=" O SERAp 252 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLUAp 273 " --> pdb=" O ARGAp 269 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLYAp 274 " --> pdb=" O METAp 270 " (cutoff:3.500A) Processing helix chain 'At' and resid 23 through 46 removed outlier: 3.695A pdb=" N ARGAt 27 " --> pdb=" O PROAt 23 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILEAt 43 " --> pdb=" O GLUAt 39 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARGAt 46 " --> pdb=" O GLUAt 42 " (cutoff:3.500A) Processing helix chain 'At' and resid 64 through 71 Processing helix chain 'At' and resid 79 through 88 removed outlier: 3.891A pdb=" N GLNAt 88 " --> pdb=" O LEUAt 84 " (cutoff:3.500A) Processing helix chain 'At' and resid 94 through 106 removed outlier: 4.176A pdb=" N ARGAt 104 " --> pdb=" O ALAAt 100 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ARGAt 106 " --> pdb=" O ARGAt 102 " (cutoff:3.500A) Processing helix chain 'At' and resid 124 through 129 removed outlier: 3.666A pdb=" N THRAt 128 " --> pdb=" O SERAt 124 " (cutoff:3.500A) Processing helix chain 'At' and resid 148 through 153 removed outlier: 4.520A pdb=" N GLUAt 152 " --> pdb=" O GLNAt 148 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEUAt 153 " --> pdb=" O PROAt 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'At' and resid 148 through 153' Processing helix chain 'Av' and resid 27 through 32 Processing helix chain 'Av' and resid 54 through 61 removed outlier: 6.108A pdb=" N THRAv 61 " --> pdb=" O GLUAv 57 " (cutoff:3.500A) Processing helix chain 'Av' and resid 77 through 88 removed outlier: 3.594A pdb=" N ALAAv 83 " --> pdb=" O GLUAv 79 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N VALAv 88 " --> pdb=" O ALAAv 84 " (cutoff:3.500A) Processing helix chain 'Av' and resid 114 through 119 removed outlier: 4.401A pdb=" N ASNAv 118 " --> pdb=" O ARGAv 114 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N TYRAv 119 " --> pdb=" O TRPAv 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Av' and resid 114 through 119' Processing helix chain 'Av' and resid 120 through 133 Processing helix chain 'Av' and resid 156 through 178 removed outlier: 4.469A pdb=" N SERAv 160 " --> pdb=" O ASPAv 156 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VALAv 178 " --> pdb=" O ASNAv 174 " (cutoff:3.500A) Processing helix chain 'Av' and resid 179 through 221 removed outlier: 3.587A pdb=" N ARGAv 183 " --> pdb=" O GLYAv 179 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLUAv 188 " --> pdb=" O METAv 184 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLUAv 189 " --> pdb=" O LYSAv 185 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYSAv 198 " --> pdb=" O METAv 194 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N PHEAv 203 " --> pdb=" O LEUAv 199 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TRPAv 204 " --> pdb=" O GLNAv 200 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAv 208 " --> pdb=" O TRPAv 204 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLNAv 220 " --> pdb=" O SERAv 216 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLYAv 221 " --> pdb=" O METAv 217 " (cutoff:3.500A) Processing helix chain 'Av' and resid 225 through 230 removed outlier: 4.041A pdb=" N METAv 229 " --> pdb=" O SERAv 225 " (cutoff:3.500A) Proline residue: Av 230 - end of helix No H-bonds generated for 'chain 'Av' and resid 225 through 230' Processing helix chain 'Av' and resid 93 through 98 removed outlier: 3.511A pdb=" N ASPAv 96 " --> pdb=" O GLUAv 93 " (cutoff:3.500A) Proline residue: Av 98 - end of helix Processing helix chain 'AB' and resid 22 through 38 removed outlier: 4.011A pdb=" N ALAAB 26 " --> pdb=" O ALAAB 22 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ALAAB 29 " --> pdb=" O ALAAB 25 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ALAAB 38 " --> pdb=" O ALAAB 34 " (cutoff:3.500A) Processing helix chain 'AB' and resid 39 through 56 Processing helix chain 'AC' and resid 1 through 11 removed outlier: 3.799A pdb=" N ALAAC 10 " --> pdb=" O ALAAC 6 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALAAC 11 " --> pdb=" O ALAAC 7 " (cutoff:3.500A) Processing helix chain 'AC' and resid 12 through 28 removed outlier: 4.133A pdb=" N ALAAC 28 " --> pdb=" O ALAAC 24 " (cutoff:3.500A) Processing helix chain 'AD' and resid 65 through 75 removed outlier: 3.538A pdb=" N ALAAD 73 " --> pdb=" O ALAAD 69 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALAAD 74 " --> pdb=" O ALAAD 70 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N ALAAD 75 " --> pdb=" O ALAAD 71 " (cutoff:3.500A) Processing helix chain 'AD' and resid 76 through 90 Processing helix chain 'AG' and resid 65 through 75 removed outlier: 3.588A pdb=" N ALAAG 74 " --> pdb=" O ALAAG 70 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ALAAG 75 " --> pdb=" O ALAAG 71 " (cutoff:3.500A) Processing helix chain 'AG' and resid 76 through 90 Processing helix chain 'BA' and resid 163 through 174 removed outlier: 3.635A pdb=" N ARGBA 174 " --> pdb=" O GLNBA 170 " (cutoff:3.500A) Processing helix chain 'BA' and resid 176 through 191 removed outlier: 3.588A pdb=" N ASPBA 186 " --> pdb=" O ALABA 182 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SERBA 189 " --> pdb=" O ALABA 185 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VALBA 191 " --> pdb=" O METBA 187 " (cutoff:3.500A) Processing helix chain 'BA' and resid 195 through 208 removed outlier: 3.578A pdb=" N LEUBA 199 " --> pdb=" O SERBA 195 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N METBA 202 " --> pdb=" O GLUBA 198 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALABA 208 " --> pdb=" O THRBA 204 " (cutoff:3.500A) Processing helix chain 'BA' and resid 236 through 253 removed outlier: 3.557A pdb=" N ALABA 240 " --> pdb=" O SERBA 236 " (cutoff:3.500A) Processing helix chain 'BA' and resid 258 through 264 removed outlier: 3.574A pdb=" N SERBA 263 " --> pdb=" O ARGBA 259 " (cutoff:3.500A) Proline residue: BA 264 - end of helix Processing helix chain 'BA' and resid 265 through 278 removed outlier: 4.802A pdb=" N LYSBA 278 " --> pdb=" O METBA 274 " (cutoff:3.500A) Processing helix chain 'BA' and resid 281 through 288 removed outlier: 4.214A pdb=" N TRPBA 285 " --> pdb=" O GLUBA 281 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHEBA 286 " --> pdb=" O PROBA 282 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THRBA 287 " --> pdb=" O ASNBA 283 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N PHEBA 288 " --> pdb=" O LYSBA 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 281 through 288' Processing helix chain 'BA' and resid 316 through 328 removed outlier: 4.134A pdb=" N LEUBA 326 " --> pdb=" O METBA 322 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N VALBA 328 " --> pdb=" O GLUBA 324 " (cutoff:3.500A) Processing helix chain 'BA' and resid 335 through 341 removed outlier: 3.580A pdb=" N ASPBA 339 " --> pdb=" O PROBA 335 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEUBA 340 " --> pdb=" O THRBA 336 " (cutoff:3.500A) Processing helix chain 'BA' and resid 342 through 357 removed outlier: 3.795A pdb=" N METBA 357 " --> pdb=" O PHEBA 353 " (cutoff:3.500A) Processing helix chain 'BA' and resid 363 through 385 removed outlier: 3.731A pdb=" N ARGBA 376 " --> pdb=" O ASPBA 372 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARGBA 377 " --> pdb=" O ALABA 373 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASNBA 380 " --> pdb=" O ARGBA 376 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N SERBA 383 " --> pdb=" O ARGBA 379 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLYBA 384 " --> pdb=" O ASNBA 380 " (cutoff:3.500A) Proline residue: BA 385 - end of helix Processing helix chain 'BA' and resid 387 through 405 removed outlier: 3.598A pdb=" N TRPBA 391 " --> pdb=" O SERBA 387 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALABA 392 " --> pdb=" O ALABA 388 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VALBA 394 " --> pdb=" O ASPBA 390 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VALBA 400 " --> pdb=" O ARGBA 396 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASPBA 405 " --> pdb=" O THRBA 401 " (cutoff:3.500A) Processing helix chain 'BA' and resid 408 through 418 removed outlier: 3.867A pdb=" N SERBA 417 " --> pdb=" O GLNBA 413 " (cutoff:3.500A) Processing helix chain 'BA' and resid 424 through 435 removed outlier: 3.865A pdb=" N PHEBA 428 " --> pdb=" O GLYBA 424 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SERBA 432 " --> pdb=" O PHEBA 428 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ARGBA 433 " --> pdb=" O ALABA 429 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N THRBA 434 " --> pdb=" O ALABA 430 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N LYSBA 435 " --> pdb=" O VALBA 431 " (cutoff:3.500A) Processing helix chain 'BA' and resid 436 through 458 removed outlier: 3.833A pdb=" N CYSBA 445 " --> pdb=" O LYSBA 441 " (cutoff:3.500A) Processing helix chain 'BA' and resid 459 through 478 removed outlier: 3.785A pdb=" N SERBA 469 " --> pdb=" O GLYBA 465 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N VALBA 478 " --> pdb=" O LEUBA 474 " (cutoff:3.500A) Processing helix chain 'BA' and resid 479 through 491 removed outlier: 3.558A pdb=" N ALABA 483 " --> pdb=" O ASPBA 479 " (cutoff:3.500A) Processing helix chain 'BA' and resid 492 through 500 removed outlier: 3.787A pdb=" N SERBA 499 " --> pdb=" O ARGBA 495 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N PHEBA 500 " --> pdb=" O ILEBA 496 " (cutoff:3.500A) Processing helix chain 'BA' and resid 503 through 514 removed outlier: 4.950A pdb=" N ALABA 507 " --> pdb=" O CYSBA 503 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARGBA 509 " --> pdb=" O LEUBA 505 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEUBA 510 " --> pdb=" O VALBA 506 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARGBA 511 " --> pdb=" O ALABA 507 " (cutoff:3.500A) Processing helix chain 'BA' and resid 515 through 522 removed outlier: 3.996A pdb=" N SERBA 519 " --> pdb=" O SERBA 515 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEUBA 520 " --> pdb=" O VALBA 516 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILEBA 521 " --> pdb=" O ILEBA 517 " (cutoff:3.500A) Proline residue: BA 522 - end of helix No H-bonds generated for 'chain 'BA' and resid 515 through 522' Processing helix chain 'BA' and resid 527 through 542 removed outlier: 3.512A pdb=" N GLNBA 531 " --> pdb=" O ASPBA 527 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASNBA 539 " --> pdb=" O SERBA 535 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEUBA 541 " --> pdb=" O GLUBA 537 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N ASNBA 542 " --> pdb=" O ARGBA 538 " (cutoff:3.500A) Processing helix chain 'BA' and resid 567 through 572 Processing helix chain 'BA' and resid 573 through 579 removed outlier: 3.993A pdb=" N SERBA 577 " --> pdb=" O GLUBA 573 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N ASPBA 579 " --> pdb=" O LEUBA 575 " (cutoff:3.500A) Processing helix chain 'BA' and resid 593 through 604 removed outlier: 4.064A pdb=" N ARGBA 602 " --> pdb=" O SERBA 598 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEUBA 603 " --> pdb=" O ALABA 599 " (cutoff:3.500A) Proline residue: BA 604 - end of helix Processing helix chain 'BA' and resid 613 through 627 removed outlier: 3.567A pdb=" N LYSBA 623 " --> pdb=" O ALABA 619 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N SERBA 627 " --> pdb=" O LYSBA 623 " (cutoff:3.500A) Processing helix chain 'BA' and resid 629 through 650 removed outlier: 4.436A pdb=" N ARGBA 633 " --> pdb=" O SERBA 629 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ILEBA 634 " --> pdb=" O METBA 630 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALABA 639 " --> pdb=" O ALABA 635 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLUBA 641 " --> pdb=" O ALABA 637 " (cutoff:3.500A) Processing helix chain 'BA' and resid 656 through 664 Processing helix chain 'BA' and resid 671 through 687 removed outlier: 5.333A pdb=" N LEUBA 676 " --> pdb=" O GLUBA 672 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N TRPBA 677 " --> pdb=" O ASPBA 673 " (cutoff:3.500A) Processing helix chain 'BA' and resid 700 through 705 removed outlier: 4.989A pdb=" N THRBA 704 " --> pdb=" O CYSBA 700 " (cutoff:3.500A) Proline residue: BA 705 - end of helix No H-bonds generated for 'chain 'BA' and resid 700 through 705' Processing helix chain 'BA' and resid 720 through 725 removed outlier: 3.946A pdb=" N ASPBA 724 " --> pdb=" O ARGBA 720 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N LYSBA 725 " --> pdb=" O SERBA 721 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 720 through 725' Processing helix chain 'BA' and resid 728 through 734 removed outlier: 4.502A pdb=" N SERBA 732 " --> pdb=" O PROBA 728 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LEUBA 733 " --> pdb=" O LEUBA 729 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N HISBA 734 " --> pdb=" O LEUBA 730 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 728 through 734' Processing helix chain 'BA' and resid 735 through 743 removed outlier: 4.604A pdb=" N ARGBA 739 " --> pdb=" O SERBA 735 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VALBA 741 " --> pdb=" O GLUBA 737 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N HISBA 743 " --> pdb=" O ARGBA 739 " (cutoff:3.500A) Processing helix chain 'BA' and resid 762 through 772 removed outlier: 4.113A pdb=" N ARGBA 767 " --> pdb=" O PROBA 763 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N PHEBA 768 " --> pdb=" O ILEBA 764 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N VALBA 769 " --> pdb=" O ARGBA 765 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N TYRBA 770 " --> pdb=" O ALABA 766 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ARGBA 771 " --> pdb=" O ARGBA 767 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N ARGBA 772 " --> pdb=" O PHEBA 768 " (cutoff:3.500A) Processing helix chain 'BA' and resid 773 through 778 removed outlier: 3.815A pdb=" N PHEBA 777 " --> pdb=" O ASPBA 773 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ASPBA 778 " --> pdb=" O LYSBA 774 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 773 through 778' Processing helix chain 'BA' and resid 819 through 824 removed outlier: 4.339A pdb=" N LEUBA 823 " --> pdb=" O GLNBA 819 " (cutoff:3.500A) Processing helix chain 'BA' and resid 585 through 590 removed outlier: 4.162A pdb=" N ALABA 590 " --> pdb=" O SERBA 587 " (cutoff:3.500A) Processing helix chain 'BB' and resid 75 through 98 removed outlier: 3.719A pdb=" N ARGBB 79 " --> pdb=" O METBB 75 " (cutoff:3.500A) Processing helix chain 'BB' and resid 101 through 113 Processing helix chain 'BB' and resid 119 through 140 removed outlier: 3.685A pdb=" N TYRBB 135 " --> pdb=" O ARGBB 131 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLYBB 140 " --> pdb=" O TRPBB 136 " (cutoff:3.500A) Processing helix chain 'BB' and resid 169 through 189 removed outlier: 3.942A pdb=" N LYSBB 186 " --> pdb=" O ALABB 182 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEUBB 188 " --> pdb=" O ARGBB 184 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLYBB 189 " --> pdb=" O ARGBB 185 " (cutoff:3.500A) Processing helix chain 'BB' and resid 194 through 200 removed outlier: 4.306A pdb=" N ARGBB 198 " --> pdb=" O TYRBB 194 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TRPBB 199 " --> pdb=" O VALBB 195 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N GLYBB 200 " --> pdb=" O TRPBB 196 " (cutoff:3.500A) No H-bonds generated for 'chain 'BB' and resid 194 through 200' Processing helix chain 'BB' and resid 230 through 236 removed outlier: 4.122A pdb=" N ILEBB 234 " --> pdb=" O THRBB 230 " (cutoff:3.500A) Proline residue: BB 236 - end of helix Processing helix chain 'BB' and resid 239 through 247 removed outlier: 4.635A pdb=" N ILEBB 243 " --> pdb=" O THRBB 239 " (cutoff:3.500A) Processing helix chain 'BB' and resid 260 through 265 removed outlier: 6.132A pdb=" N ALABB 264 " --> pdb=" O GLYBB 260 " (cutoff:3.500A) Proline residue: BB 265 - end of helix No H-bonds generated for 'chain 'BB' and resid 260 through 265' Processing helix chain 'BB' and resid 278 through 291 Processing helix chain 'BB' and resid 305 through 319 Proline residue: BB 318 - end of helix Processing helix chain 'BB' and resid 320 through 329 removed outlier: 3.533A pdb=" N SERBB 328 " --> pdb=" O ALABB 324 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SERBB 329 " --> pdb=" O SERBB 325 " (cutoff:3.500A) Processing helix chain 'BB' and resid 330 through 346 removed outlier: 3.803A pdb=" N GLYBB 335 " --> pdb=" O ARGBB 331 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ALABB 338 " --> pdb=" O ARGBB 334 " (cutoff:3.500A) Proline residue: BB 339 - end of helix removed outlier: 4.555A pdb=" N GLUBB 346 " --> pdb=" O GLUBB 342 " (cutoff:3.500A) Processing helix chain 'BB' and resid 347 through 358 Processing helix chain 'BB' and resid 360 through 372 Processing helix chain 'BB' and resid 376 through 381 Proline residue: BB 381 - end of helix Processing helix chain 'BB' and resid 382 through 402 Processing helix chain 'BB' and resid 405 through 412 removed outlier: 3.538A pdb=" N LEUBB 409 " --> pdb=" O TRPBB 405 " (cutoff:3.500A) Processing helix chain 'BB' and resid 414 through 422 removed outlier: 3.563A pdb=" N ARGBB 418 " --> pdb=" O THRBB 414 " (cutoff:3.500A) Processing helix chain 'BB' and resid 423 through 450 removed outlier: 3.746A pdb=" N PHEBB 427 " --> pdb=" O GLYBB 423 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N LEUBB 428 " --> pdb=" O LYSBB 424 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBB 429 " --> pdb=" O ASPBB 425 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TYRBB 430 " --> pdb=" O ALABB 426 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARGBB 448 " --> pdb=" O VALBB 444 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N ALABB 450 " --> pdb=" O ALABB 446 " (cutoff:3.500A) Processing helix chain 'BC' and resid 63 through 75 removed outlier: 3.910A pdb=" N TYRBC 67 " --> pdb=" O LEUBC 63 " (cutoff:3.500A) Processing helix chain 'BC' and resid 91 through 110 Processing helix chain 'BC' and resid 124 through 138 removed outlier: 4.822A pdb=" N PHEBC 128 " --> pdb=" O ASNBC 124 " (cutoff:3.500A) Processing helix chain 'BC' and resid 150 through 162 Processing helix chain 'BC' and resid 188 through 198 removed outlier: 3.815A pdb=" N METBC 192 " --> pdb=" O HISBC 188 " (cutoff:3.500A) Proline residue: BC 198 - end of helix Processing helix chain 'BC' and resid 236 through 241 removed outlier: 5.100A pdb=" N METBC 241 " --> pdb=" O PROBC 237 " (cutoff:3.500A) Processing helix chain 'BC' and resid 252 through 262 removed outlier: 3.881A pdb=" N ARGBC 256 " --> pdb=" O GLNBC 252 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ALABC 259 " --> pdb=" O ARGBC 255 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LEUBC 260 " --> pdb=" O ARGBC 256 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N HISBC 262 " --> pdb=" O SERBC 258 " (cutoff:3.500A) Processing helix chain 'BC' and resid 286 through 302 removed outlier: 4.196A pdb=" N GLYBC 302 " --> pdb=" O GLYBC 298 " (cutoff:3.500A) Processing helix chain 'BC' and resid 318 through 323 removed outlier: 3.902A pdb=" N ALABC 322 " --> pdb=" O ASPBC 318 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ILEBC 323 " --> pdb=" O PROBC 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 318 through 323' Processing helix chain 'BC' and resid 324 through 332 removed outlier: 3.604A pdb=" N THRBC 332 " --> pdb=" O ALABC 328 " (cutoff:3.500A) Processing helix chain 'BC' and resid 345 through 360 removed outlier: 3.812A pdb=" N VALBC 358 " --> pdb=" O GLUBC 354 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLUBC 360 " --> pdb=" O LEUBC 356 " (cutoff:3.500A) Processing helix chain 'BC' and resid 367 through 382 removed outlier: 4.321A pdb=" N LEUBC 373 " --> pdb=" O SERBC 369 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEUBC 374 " --> pdb=" O ASPBC 370 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLYBC 379 " --> pdb=" O LEUBC 375 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N ASNBC 380 " --> pdb=" O ARGBC 376 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N PHEBC 381 " --> pdb=" O HISBC 377 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N ASPBC 382 " --> pdb=" O ALABC 378 " (cutoff:3.500A) Processing helix chain 'BC' and resid 383 through 388 removed outlier: 4.216A pdb=" N GLUBC 387 " --> pdb=" O ALABC 383 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N HISBC 388 " --> pdb=" O ASPBC 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 383 through 388' Processing helix chain 'BC' and resid 404 through 416 Processing helix chain 'BC' and resid 312 through 317 removed outlier: 4.118A pdb=" N HISBC 315 " --> pdb=" O METBC 312 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N HISBC 316 " --> pdb=" O PROBC 313 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N VALBC 317 " --> pdb=" O ASNBC 314 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 312 through 317' Processing helix chain 'BD' and resid 129 through 139 Proline residue: BD 133 - end of helix Processing helix chain 'BD' and resid 142 through 149 removed outlier: 3.889A pdb=" N LEUBD 149 " --> pdb=" O LEUBD 145 " (cutoff:3.500A) Processing helix chain 'BD' and resid 167 through 176 Proline residue: BD 176 - end of helix Processing helix chain 'BD' and resid 178 through 200 removed outlier: 3.802A pdb=" N SERBD 182 " --> pdb=" O PHEBD 178 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASPBD 198 " --> pdb=" O PHEBD 194 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEUBD 199 " --> pdb=" O ILEBD 195 " (cutoff:3.500A) Processing helix chain 'BD' and resid 207 through 222 removed outlier: 3.520A pdb=" N SERBD 211 " --> pdb=" O LEUBD 207 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLNBD 219 " --> pdb=" O TYRBD 215 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N LEUBD 220 " --> pdb=" O VALBD 216 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N PHEBD 221 " --> pdb=" O ARGBD 217 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ASPBD 222 " --> pdb=" O ARGBD 218 " (cutoff:3.500A) Processing helix chain 'BD' and resid 223 through 239 Proline residue: BD 238 - end of helix Processing helix chain 'BD' and resid 257 through 271 removed outlier: 5.212A pdb=" N LYSBD 271 " --> pdb=" O LEUBD 267 " (cutoff:3.500A) Processing helix chain 'BD' and resid 274 through 284 Proline residue: BD 284 - end of helix Processing helix chain 'BD' and resid 285 through 300 Processing helix chain 'BD' and resid 309 through 321 Proline residue: BD 319 - end of helix Processing helix chain 'BD' and resid 334 through 349 removed outlier: 3.582A pdb=" N LYSBD 346 " --> pdb=" O ALABD 342 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASPBD 347 " --> pdb=" O LEUBD 343 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VALBD 348 " --> pdb=" O ASPBD 344 " (cutoff:3.500A) Processing helix chain 'BD' and resid 358 through 374 removed outlier: 3.959A pdb=" N GLYBD 363 " --> pdb=" O TYRBD 359 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N CYSBD 364 " --> pdb=" O THRBD 360 " (cutoff:3.500A) Proline residue: BD 370 - end of helix removed outlier: 3.501A pdb=" N VALBD 373 " --> pdb=" O ARGBD 369 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N THRBD 374 " --> pdb=" O PROBD 370 " (cutoff:3.500A) Processing helix chain 'BD' and resid 375 through 381 Processing helix chain 'BD' and resid 383 through 389 removed outlier: 3.755A pdb=" N VALBD 387 " --> pdb=" O ARGBD 383 " (cutoff:3.500A) Processing helix chain 'BD' and resid 400 through 413 Proline residue: BD 409 - end of helix removed outlier: 3.656A pdb=" N LEUBD 412 " --> pdb=" O THRBD 408 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N SERBD 413 " --> pdb=" O PROBD 409 " (cutoff:3.500A) Processing helix chain 'BD' and resid 414 through 427 removed outlier: 3.877A pdb=" N HISBD 422 " --> pdb=" O TYRBD 418 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEUBD 425 " --> pdb=" O ARGBD 421 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASPBD 426 " --> pdb=" O HISBD 422 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ALABD 427 " --> pdb=" O SERBD 423 " (cutoff:3.500A) Processing helix chain 'BD' and resid 428 through 437 removed outlier: 3.838A pdb=" N THRBD 433 " --> pdb=" O PHEBD 429 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N METBD 434 " --> pdb=" O THRBD 430 " (cutoff:3.500A) Proline residue: BD 435 - end of helix Processing helix chain 'BD' and resid 443 through 448 removed outlier: 4.028A pdb=" N ILEBD 447 " --> pdb=" O CYSBD 443 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N GLNBD 448 " --> pdb=" O ASPBD 444 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 443 through 448' Processing helix chain 'BD' and resid 451 through 472 removed outlier: 3.758A pdb=" N ARGBD 455 " --> pdb=" O ALABD 451 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SERBD 462 " --> pdb=" O TYRBD 458 " (cutoff:3.500A) Proline residue: BD 463 - end of helix removed outlier: 3.818A pdb=" N ARGBD 467 " --> pdb=" O PROBD 463 " (cutoff:3.500A) Processing helix chain 'BD' and resid 481 through 502 removed outlier: 4.040A pdb=" N THRBD 499 " --> pdb=" O ALABD 495 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N ASPBD 500 " --> pdb=" O GLYBD 496 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ALABD 501 " --> pdb=" O VALBD 497 " (cutoff:3.500A) Processing helix chain 'BD' and resid 503 through 518 Processing helix chain 'BE' and resid 44 through 54 Processing helix chain 'BE' and resid 66 through 78 removed outlier: 3.844A pdb=" N SERBE 72 " --> pdb=" O HISBE 68 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N GLNBE 75 " --> pdb=" O LEUBE 71 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLNBE 76 " --> pdb=" O SERBE 72 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HISBE 78 " --> pdb=" O TYRBE 74 " (cutoff:3.500A) Processing helix chain 'BE' and resid 80 through 91 removed outlier: 4.205A pdb=" N TRPBE 86 " --> pdb=" O GLUBE 82 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ARGBE 88 " --> pdb=" O GLUBE 84 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N CYSBE 89 " --> pdb=" O GLUBE 85 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N TYRBE 90 " --> pdb=" O TRPBE 86 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILEBE 91 " --> pdb=" O LEUBE 87 " (cutoff:3.500A) Processing helix chain 'BE' and resid 93 through 112 removed outlier: 3.696A pdb=" N VALBE 111 " --> pdb=" O LYSBE 107 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N TYRBE 112 " --> pdb=" O ALABE 108 " (cutoff:3.500A) Processing helix chain 'BE' and resid 129 through 143 removed outlier: 4.377A pdb=" N VALBE 133 " --> pdb=" O ALABE 129 " (cutoff:3.500A) Proline residue: BE 134 - end of helix removed outlier: 3.722A pdb=" N LYSBE 137 " --> pdb=" O VALBE 133 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLUBE 140 " --> pdb=" O LYSBE 136 " (cutoff:3.500A) Processing helix chain 'BE' and resid 147 through 158 removed outlier: 3.560A pdb=" N ASNBE 157 " --> pdb=" O SERBE 153 " (cutoff:3.500A) Proline residue: BE 158 - end of helix Processing helix chain 'BE' and resid 159 through 178 Processing helix chain 'BE' and resid 180 through 191 removed outlier: 3.703A pdb=" N SERBE 189 " --> pdb=" O ARGBE 185 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARGBE 190 " --> pdb=" O LEUBE 186 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N PHEBE 191 " --> pdb=" O ALABE 187 " (cutoff:3.500A) Processing helix chain 'BE' and resid 232 through 253 removed outlier: 3.562A pdb=" N ASNBE 251 " --> pdb=" O GLUBE 247 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALABE 252 " --> pdb=" O GLYBE 248 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLYBE 253 " --> pdb=" O CYSBE 249 " (cutoff:3.500A) Processing helix chain 'BE' and resid 254 through 270 removed outlier: 3.612A pdb=" N LEUBE 262 " --> pdb=" O ALABE 258 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALABE 263 " --> pdb=" O ALABE 259 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ASPBE 264 " --> pdb=" O SERBE 260 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALABE 265 " --> pdb=" O VALBE 261 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N CYSBE 269 " --> pdb=" O ALABE 265 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N HISBE 270 " --> pdb=" O LEUBE 266 " (cutoff:3.500A) Processing helix chain 'BE' and resid 271 through 290 removed outlier: 3.584A pdb=" N ASNBE 289 " --> pdb=" O ALABE 285 " (cutoff:3.500A) Processing helix chain 'BE' and resid 291 through 306 removed outlier: 5.235A pdb=" N ARGBE 300 " --> pdb=" O GLUBE 296 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLUBE 301 " --> pdb=" O TYRBE 297 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALABE 302 " --> pdb=" O ASNBE 298 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALABE 303 " --> pdb=" O GLYBE 299 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLNBE 306 " --> pdb=" O ALABE 302 " (cutoff:3.500A) Processing helix chain 'BE' and resid 314 through 331 removed outlier: 3.582A pdb=" N ASPBE 331 " --> pdb=" O ALABE 327 " (cutoff:3.500A) Processing helix chain 'BE' and resid 332 through 348 removed outlier: 3.620A pdb=" N ALABE 336 " --> pdb=" O ASPBE 332 " (cutoff:3.500A) Processing helix chain 'BE' and resid 350 through 364 Processing helix chain 'BE' and resid 385 through 396 removed outlier: 3.875A pdb=" N GLNBE 389 " --> pdb=" O LEUBE 385 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEUBE 394 " --> pdb=" O SERBE 390 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N SERBE 395 " --> pdb=" O ARGBE 391 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLYBE 396 " --> pdb=" O GLYBE 392 " (cutoff:3.500A) Processing helix chain 'BE' and resid 428 through 434 removed outlier: 4.460A pdb=" N ARGBE 432 " --> pdb=" O SERBE 428 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VALBE 433 " --> pdb=" O VALBE 429 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N GLYBE 434 " --> pdb=" O PHEBE 430 " (cutoff:3.500A) No H-bonds generated for 'chain 'BE' and resid 428 through 434' Processing helix chain 'BE' and resid 25 through 30 Proline residue: BE 30 - end of helix No H-bonds generated for 'chain 'BE' and resid 25 through 30' Processing helix chain 'BF' and resid 55 through 66 removed outlier: 3.552A pdb=" N ILEBF 59 " --> pdb=" O SERBF 55 " (cutoff:3.500A) Proline residue: BF 66 - end of helix Processing helix chain 'BF' and resid 122 through 140 Processing helix chain 'BF' and resid 141 through 160 removed outlier: 3.833A pdb=" N ALABF 145 " --> pdb=" O METBF 141 " (cutoff:3.500A) Processing helix chain 'BF' and resid 164 through 182 removed outlier: 3.539A pdb=" N GLNBF 180 " --> pdb=" O ALABF 176 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N THRBF 181 " --> pdb=" O ALABF 177 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLYBF 182 " --> pdb=" O PHEBF 178 " (cutoff:3.500A) Processing helix chain 'BF' and resid 183 through 202 removed outlier: 3.652A pdb=" N SERBF 187 " --> pdb=" O ARGBF 183 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALABF 200 " --> pdb=" O ARGBF 196 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N THRBF 202 " --> pdb=" O LEUBF 198 " (cutoff:3.500A) Processing helix chain 'BF' and resid 205 through 224 removed outlier: 3.774A pdb=" N CYSBF 210 " --> pdb=" O LEUBF 206 " (cutoff:3.500A) Processing helix chain 'BF' and resid 225 through 243 removed outlier: 3.980A pdb=" N SERBF 242 " --> pdb=" O GLUBF 238 " (cutoff:3.500A) Processing helix chain 'BF' and resid 251 through 260 removed outlier: 4.988A pdb=" N LEUBF 255 " --> pdb=" O ARGBF 251 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEUBF 256 " --> pdb=" O METBF 252 " (cutoff:3.500A) Proline residue: BF 257 - end of helix removed outlier: 4.583A pdb=" N GLYBF 260 " --> pdb=" O LEUBF 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 251 through 260' Processing helix chain 'BF' and resid 266 through 272 removed outlier: 4.932A pdb=" N LYSBF 270 " --> pdb=" O ASNBF 266 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N PHEBF 271 " --> pdb=" O PHEBF 267 " (cutoff:3.500A) Processing helix chain 'BF' and resid 275 through 280 removed outlier: 3.623A pdb=" N TYRBF 279 " --> pdb=" O SERBF 275 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASPBF 280 " --> pdb=" O PROBF 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 275 through 280' Processing helix chain 'BF' and resid 281 through 301 Processing helix chain 'BF' and resid 302 through 325 removed outlier: 3.616A pdb=" N ASNBF 323 " --> pdb=" O LYSBF 319 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGBF 325 " --> pdb=" O PHEBF 321 " (cutoff:3.500A) Processing helix chain 'BF' and resid 339 through 346 removed outlier: 4.728A pdb=" N GLNBF 343 " --> pdb=" O LYSBF 339 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N THRBF 346 " --> pdb=" O ALABF 342 " (cutoff:3.500A) Processing helix chain 'BF' and resid 350 through 358 Processing helix chain 'BF' and resid 367 through 372 removed outlier: 4.236A pdb=" N GLUBF 371 " --> pdb=" O ASPBF 367 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N LEUBF 372 " --> pdb=" O PHEBF 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 367 through 372' Processing helix chain 'BF' and resid 401 through 420 removed outlier: 4.245A pdb=" N LEUBF 408 " --> pdb=" O SERBF 404 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYSBF 409 " --> pdb=" O ASNBF 405 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N ASPBF 410 " --> pdb=" O LYSBF 406 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N ALABF 411 " --> pdb=" O METBF 407 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ASPBF 412 " --> pdb=" O LEUBF 408 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N HISBF 413 " --> pdb=" O LYSBF 409 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N TYRBF 418 " --> pdb=" O LYSBF 414 " (cutoff:3.500A) Processing helix chain 'BF' and resid 395 through 400 removed outlier: 3.800A pdb=" N ARGBF 399 " --> pdb=" O PROBF 396 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARGBF 400 " --> pdb=" O TYRBF 397 " (cutoff:3.500A) Processing helix chain 'BG' and resid 45 through 53 removed outlier: 3.794A pdb=" N ARGBG 50 " --> pdb=" O PROBG 46 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N CYSBG 51 " --> pdb=" O TRPBG 47 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N VALBG 52 " --> pdb=" O GLNBG 48 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLYBG 53 " --> pdb=" O ALABG 49 " (cutoff:3.500A) Processing helix chain 'BG' and resid 86 through 100 removed outlier: 3.745A pdb=" N GLUBG 91 " --> pdb=" O ALABG 87 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARGBG 94 " --> pdb=" O ALABG 90 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYSBG 95 " --> pdb=" O GLUBG 91 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N TYRBG 96 " --> pdb=" O ALABG 92 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SERBG 98 " --> pdb=" O ARGBG 94 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ILEBG 99 " --> pdb=" O LYSBG 95 " (cutoff:3.500A) Processing helix chain 'BG' and resid 123 through 141 removed outlier: 4.391A pdb=" N GLUBG 127 " --> pdb=" O LYSBG 123 " (cutoff:3.500A) Processing helix chain 'BG' and resid 151 through 163 removed outlier: 4.179A pdb=" N LEUBG 155 " --> pdb=" O SERBG 151 " (cutoff:3.500A) Processing helix chain 'BG' and resid 166 through 171 removed outlier: 4.486A pdb=" N VALBG 170 " --> pdb=" O PHEBG 166 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLYBG 171 " --> pdb=" O PROBG 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 166 through 171' Processing helix chain 'BG' and resid 182 through 202 removed outlier: 4.973A pdb=" N ILEBG 202 " --> pdb=" O ALABG 198 " (cutoff:3.500A) Processing helix chain 'BG' and resid 205 through 220 removed outlier: 3.804A pdb=" N LEUBG 220 " --> pdb=" O LEUBG 216 " (cutoff:3.500A) Processing helix chain 'BG' and resid 230 through 238 removed outlier: 4.218A pdb=" N LEUBG 234 " --> pdb=" O GLUBG 230 " (cutoff:3.500A) Processing helix chain 'BG' and resid 241 through 246 removed outlier: 4.572A pdb=" N PHEBG 246 " --> pdb=" O PROBG 242 " (cutoff:3.500A) Processing helix chain 'BG' and resid 260 through 267 removed outlier: 3.553A pdb=" N LEUBG 264 " --> pdb=" O PROBG 260 " (cutoff:3.500A) Processing helix chain 'BG' and resid 283 through 291 removed outlier: 3.837A pdb=" N HISBG 287 " --> pdb=" O ASPBG 283 " (cutoff:3.500A) Processing helix chain 'BG' and resid 304 through 311 removed outlier: 4.264A pdb=" N LEUBG 308 " --> pdb=" O ARGBG 304 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N PHEBG 309 " --> pdb=" O HISBG 305 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LYSBG 310 " --> pdb=" O GLUBG 306 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N GLUBG 311 " --> pdb=" O ASPBG 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 304 through 311' Processing helix chain 'BG' and resid 312 through 330 removed outlier: 5.125A pdb=" N GLUBG 316 " --> pdb=" O SERBG 312 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARGBG 327 " --> pdb=" O ALABG 323 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N PHEBG 328 " --> pdb=" O TRPBG 324 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLUBG 329 " --> pdb=" O METBG 325 " (cutoff:3.500A) Proline residue: BG 330 - end of helix Processing helix chain 'BG' and resid 331 through 353 removed outlier: 3.817A pdb=" N ALABG 353 " --> pdb=" O METBG 349 " (cutoff:3.500A) Processing helix chain 'BH' and resid 63 through 82 removed outlier: 3.812A pdb=" N ALABH 67 " --> pdb=" O SERBH 63 " (cutoff:3.500A) Processing helix chain 'BH' and resid 102 through 107 removed outlier: 4.006A pdb=" N GLUBH 106 " --> pdb=" O ASNBH 102 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VALBH 107 " --> pdb=" O GLUBH 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'BH' and resid 102 through 107' Processing helix chain 'BH' and resid 110 through 118 removed outlier: 3.759A pdb=" N LEUBH 114 " --> pdb=" O PROBH 110 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N VALBH 118 " --> pdb=" O LEUBH 114 " (cutoff:3.500A) Processing helix chain 'BH' and resid 138 through 164 removed outlier: 3.787A pdb=" N LYSBH 142 " --> pdb=" O THRBH 138 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N LEUBH 143 " --> pdb=" O ALABH 139 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LEUBH 156 " --> pdb=" O ALABH 152 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N ILEBH 157 " --> pdb=" O ARGBH 153 " (cutoff:3.500A) Proline residue: BH 158 - end of helix Processing helix chain 'BH' and resid 205 through 228 removed outlier: 4.378A pdb=" N VALBH 210 " --> pdb=" O ALABH 206 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N GLUBH 211 " --> pdb=" O HISBH 207 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N VALBH 228 " --> pdb=" O LEUBH 224 " (cutoff:3.500A) Processing helix chain 'BH' and resid 230 through 241 removed outlier: 4.016A pdb=" N ALABH 234 " --> pdb=" O ASPBH 230 " (cutoff:3.500A) Processing helix chain 'BH' and resid 258 through 268 removed outlier: 3.507A pdb=" N ARGBH 262 " --> pdb=" O THRBH 258 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N HISBH 265 " --> pdb=" O GLUBH 261 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N LEUBH 266 " --> pdb=" O ARGBH 262 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N VALBH 267 " --> pdb=" O ALABH 263 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N ARGBH 268 " --> pdb=" O SERBH 264 " (cutoff:3.500A) Processing helix chain 'BI' and resid 34 through 43 removed outlier: 4.799A pdb=" N GLNBI 40 " --> pdb=" O ARGBI 36 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N PHEBI 41 " --> pdb=" O THRBI 37 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VALBI 42 " --> pdb=" O LEUBI 38 " (cutoff:3.500A) Proline residue: BI 43 - end of helix Processing helix chain 'BI' and resid 53 through 65 removed outlier: 3.808A pdb=" N GLNBI 57 " --> pdb=" O PROBI 53 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLUBI 58 " --> pdb=" O ASNBI 54 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARGBI 59 " --> pdb=" O SERBI 55 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEUBI 64 " --> pdb=" O GLNBI 60 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLYBI 65 " --> pdb=" O PHEBI 61 " (cutoff:3.500A) Processing helix chain 'BI' and resid 85 through 97 removed outlier: 6.366A pdb=" N TYRBI 90 " --> pdb=" O PROBI 86 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ARGBI 91 " --> pdb=" O GLNBI 87 " (cutoff:3.500A) Processing helix chain 'BI' and resid 103 through 121 removed outlier: 3.653A pdb=" N ASNBI 107 " --> pdb=" O THRBI 103 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLUBI 108 " --> pdb=" O ARGBI 104 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEUBI 115 " --> pdb=" O ILEBI 111 " (cutoff:3.500A) Proline residue: BI 116 - end of helix Processing helix chain 'BI' and resid 122 through 141 removed outlier: 4.638A pdb=" N VALBI 127 " --> pdb=" O GLYBI 123 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEUBI 128 " --> pdb=" O THRBI 124 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLYBI 141 " --> pdb=" O LEUBI 137 " (cutoff:3.500A) Processing helix chain 'BI' and resid 143 through 158 removed outlier: 3.760A pdb=" N TYRBI 147 " --> pdb=" O ASPBI 143 " (cutoff:3.500A) Processing helix chain 'BI' and resid 159 through 174 removed outlier: 3.575A pdb=" N CYSBI 163 " --> pdb=" O ASPBI 159 " (cutoff:3.500A) Processing helix chain 'BI' and resid 178 through 193 removed outlier: 3.506A pdb=" N THRBI 192 " --> pdb=" O GLYBI 188 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLYBI 193 " --> pdb=" O ALABI 189 " (cutoff:3.500A) Processing helix chain 'BI' and resid 195 through 210 removed outlier: 4.008A pdb=" N ALABI 199 " --> pdb=" O PROBI 195 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N GLUBI 200 " --> pdb=" O ARGBI 196 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALABI 201 " --> pdb=" O ASPBI 197 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHEBI 202 " --> pdb=" O GLNBI 198 " (cutoff:3.500A) Processing helix chain 'BI' and resid 217 through 233 removed outlier: 3.700A pdb=" N ARGBI 231 " --> pdb=" O ASNBI 227 " (cutoff:3.500A) Processing helix chain 'BI' and resid 271 through 285 removed outlier: 3.678A pdb=" N SERBI 277 " --> pdb=" O LYSBI 273 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLNBI 279 " --> pdb=" O METBI 275 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N ARGBI 285 " --> pdb=" O GLNBI 281 " (cutoff:3.500A) Processing helix chain 'BI' and resid 301 through 306 removed outlier: 3.841A pdb=" N LYSBI 305 " --> pdb=" O GLNBI 301 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N TYRBI 306 " --> pdb=" O PROBI 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'BI' and resid 301 through 306' Processing helix chain 'BI' and resid 310 through 316 removed outlier: 3.739A pdb=" N TYRBI 314 " --> pdb=" O PHEBI 310 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 175 through 186 removed outlier: 3.681A pdb=" N ARGBJ 179 " --> pdb=" O GLUBJ 175 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYRBJ 184 " --> pdb=" O GLUBJ 180 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 196 through 204 removed outlier: 5.544A pdb=" N ARGBJ 204 " --> pdb=" O ARGBJ 200 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 205 through 232 removed outlier: 3.809A pdb=" N ILEBJ 209 " --> pdb=" O SERBJ 205 " (cutoff:3.500A) Proline residue: BJ 222 - end of helix removed outlier: 8.807A pdb=" N ARGBJ 225 " --> pdb=" O ARGBJ 221 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLUBJ 226 " --> pdb=" O PROBJ 222 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLNBJ 229 " --> pdb=" O ARGBJ 225 " (cutoff:3.500A) Proline residue: BJ 232 - end of helix Processing helix chain 'BJ' and resid 234 through 244 removed outlier: 4.013A pdb=" N CYSBJ 244 " --> pdb=" O VALBJ 240 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 262 through 273 removed outlier: 3.702A pdb=" N GLNBJ 266 " --> pdb=" O ASPBJ 262 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARGBJ 270 " --> pdb=" O GLNBJ 266 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N HISBJ 273 " --> pdb=" O GLUBJ 269 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 294 through 317 Processing helix chain 'BJ' and resid 318 through 333 Processing helix chain 'BJ' and resid 187 through 192 Processing helix chain 'BK' and resid 86 through 92 removed outlier: 4.395A pdb=" N ARGBK 90 " --> pdb=" O ASNBK 86 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LEUBK 91 " --> pdb=" O LEUBK 87 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLYBK 92 " --> pdb=" O TYRBK 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'BK' and resid 86 through 92' Processing helix chain 'BK' and resid 98 through 114 Processing helix chain 'BK' and resid 119 through 142 removed outlier: 5.392A pdb=" N ALABK 124 " --> pdb=" O ASPBK 120 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N GLNBK 125 " --> pdb=" O ASNBK 121 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ARGBK 131 " --> pdb=" O GLUBK 127 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALABK 132 " --> pdb=" O VALBK 128 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASPBK 142 " --> pdb=" O ASPBK 138 " (cutoff:3.500A) Processing helix chain 'BK' and resid 143 through 156 Processing helix chain 'BK' and resid 193 through 206 removed outlier: 3.816A pdb=" N GLUBK 203 " --> pdb=" O ARGBK 199 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N HISBK 206 " --> pdb=" O ARGBK 202 " (cutoff:3.500A) Processing helix chain 'BK' and resid 209 through 233 Processing helix chain 'BK' and resid 248 through 269 Proline residue: BK 268 - end of helix Processing helix chain 'BK' and resid 319 through 324 removed outlier: 4.459A pdb=" N VALBK 323 " --> pdb=" O LYSBK 319 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N LYSBK 324 " --> pdb=" O VALBK 320 " (cutoff:3.500A) No H-bonds generated for 'chain 'BK' and resid 319 through 324' Processing helix chain 'BK' and resid 358 through 373 Proline residue: BK 373 - end of helix Processing helix chain 'BL' and resid 74 through 85 removed outlier: 3.967A pdb=" N LEUBL 80 " --> pdb=" O TYRBL 76 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SERBL 84 " --> pdb=" O LEUBL 80 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARGBL 85 " --> pdb=" O ILEBL 81 " (cutoff:3.500A) Processing helix chain 'BL' and resid 103 through 119 Proline residue: BL 109 - end of helix removed outlier: 3.750A pdb=" N ALABL 115 " --> pdb=" O LEUBL 111 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLUBL 116 " --> pdb=" O HISBL 112 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SERBL 117 " --> pdb=" O ARGBL 113 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALABL 118 " --> pdb=" O CYSBL 114 " (cutoff:3.500A) Processing helix chain 'BL' and resid 120 through 130 removed outlier: 3.845A pdb=" N LEUBL 130 " --> pdb=" O LYSBL 126 " (cutoff:3.500A) Processing helix chain 'BL' and resid 143 through 172 removed outlier: 3.734A pdb=" N ARGBL 149 " --> pdb=" O TYRBL 145 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VALBL 150 " --> pdb=" O GLUBL 146 " (cutoff:3.500A) Proline residue: BL 166 - end of helix removed outlier: 4.008A pdb=" N GLUBL 170 " --> pdb=" O PROBL 166 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SERBL 171 " --> pdb=" O LEUBL 167 " (cutoff:3.500A) Processing helix chain 'BL' and resid 176 through 191 removed outlier: 3.732A pdb=" N LEUBL 181 " --> pdb=" O LEUBL 177 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N TRPBL 183 " --> pdb=" O ASPBL 179 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N PHEBL 184 " --> pdb=" O LEUBL 180 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALABL 187 " --> pdb=" O TRPBL 183 " (cutoff:3.500A) Processing helix chain 'BL' and resid 241 through 265 removed outlier: 3.551A pdb=" N GLUBL 247 " --> pdb=" O PROBL 243 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLNBL 248 " --> pdb=" O GLUBL 244 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALABL 252 " --> pdb=" O GLNBL 248 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILEBL 257 " --> pdb=" O THRBL 253 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLUBL 259 " --> pdb=" O HISBL 255 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASNBL 265 " --> pdb=" O LEUBL 261 " (cutoff:3.500A) Processing helix chain 'BL' and resid 281 through 303 removed outlier: 4.558A pdb=" N LEUBL 285 " --> pdb=" O SERBL 281 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SERBL 292 " --> pdb=" O ASPBL 288 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLUBL 296 " --> pdb=" O SERBL 292 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLUBL 297 " --> pdb=" O ARGBL 293 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRPBL 301 " --> pdb=" O GLUBL 297 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HISBL 302 " --> pdb=" O GLUBL 298 " (cutoff:3.500A) Processing helix chain 'BL' and resid 63 through 68 removed outlier: 3.854A pdb=" N ALABL 67 " --> pdb=" O SERBL 64 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N THRBL 68 " --> pdb=" O SERBL 65 " (cutoff:3.500A) Processing helix chain 'BM' and resid 47 through 52 removed outlier: 3.567A pdb=" N TYRBM 51 " --> pdb=" O SERBM 47 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N GLYBM 52 " --> pdb=" O PROBM 48 " (cutoff:3.500A) No H-bonds generated for 'chain 'BM' and resid 47 through 52' Processing helix chain 'BM' and resid 60 through 69 removed outlier: 3.692A pdb=" N TYRBM 64 " --> pdb=" O GLYBM 60 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARGBM 69 " --> pdb=" O HISBM 65 " (cutoff:3.500A) Processing helix chain 'BM' and resid 99 through 104 removed outlier: 4.002A pdb=" N THRBM 103 " --> pdb=" O SERBM 99 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLYBM 104 " --> pdb=" O ALABM 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'BM' and resid 99 through 104' Processing helix chain 'BM' and resid 113 through 119 removed outlier: 5.890A pdb=" N GLUBM 117 " --> pdb=" O ASNBM 113 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VALBM 118 " --> pdb=" O TYRBM 114 " (cutoff:3.500A) Processing helix chain 'BM' and resid 129 through 142 removed outlier: 4.613A pdb=" N METBM 133 " --> pdb=" O PROBM 129 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ALABM 134 " --> pdb=" O LEUBM 130 " (cutoff:3.500A) Proline residue: BM 135 - end of helix removed outlier: 4.650A pdb=" N HISBM 138 " --> pdb=" O ALABM 134 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLNBM 139 " --> pdb=" O PROBM 135 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N TYRBM 140 " --> pdb=" O PHEBM 136 " (cutoff:3.500A) Processing helix chain 'BM' and resid 146 through 161 removed outlier: 3.599A pdb=" N GLUBM 159 " --> pdb=" O LYSBM 155 " (cutoff:3.500A) Processing helix chain 'BM' and resid 165 through 173 removed outlier: 3.798A pdb=" N CYSBM 170 " --> pdb=" O ILEBM 166 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASPBM 171 " --> pdb=" O GLNBM 167 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THRBM 173 " --> pdb=" O ALABM 169 " (cutoff:3.500A) Processing helix chain 'BM' and resid 174 through 184 Processing helix chain 'BM' and resid 185 through 219 removed outlier: 7.288A pdb=" N HISBM 189 " --> pdb=" O GLYBM 185 " (cutoff:3.500A) removed outlier: 9.858A pdb=" N GLYBM 190 " --> pdb=" O VALBM 186 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N LEUBM 191 " --> pdb=" O VALBM 187 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEUBM 192 " --> pdb=" O PROBM 188 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLNBM 193 " --> pdb=" O HISBM 189 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N HISBM 194 " --> pdb=" O GLYBM 190 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VALBM 196 " --> pdb=" O LEUBM 192 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N METBM 197 " --> pdb=" O GLNBM 193 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASPBM 201 " --> pdb=" O METBM 197 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N HISBM 216 " --> pdb=" O ARGBM 212 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLUBM 217 " --> pdb=" O LYSBM 213 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARGBM 218 " --> pdb=" O ALABM 214 " (cutoff:3.500A) Processing helix chain 'BM' and resid 255 through 260 removed outlier: 4.101A pdb=" N METBM 260 " --> pdb=" O LYSBM 256 " (cutoff:3.500A) Processing helix chain 'BM' and resid 277 through 282 removed outlier: 5.091A pdb=" N TYRBM 281 " --> pdb=" O LYSBM 277 " (cutoff:3.500A) Proline residue: BM 282 - end of helix No H-bonds generated for 'chain 'BM' and resid 277 through 282' Processing helix chain 'BN' and resid 41 through 48 removed outlier: 3.551A pdb=" N ARGBN 45 " --> pdb=" O THRBN 41 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N PHEBN 46 " --> pdb=" O GLUBN 42 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N ARGBN 47 " --> pdb=" O GLUBN 43 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N THRBN 48 " --> pdb=" O GLNBN 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'BN' and resid 41 through 48' Processing helix chain 'BN' and resid 56 through 71 removed outlier: 4.077A pdb=" N ARGBN 69 " --> pdb=" O GLYBN 65 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HISBN 70 " --> pdb=" O VALBN 66 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N GLNBN 71 " --> pdb=" O LEUBN 67 " (cutoff:3.500A) Processing helix chain 'BN' and resid 77 through 85 removed outlier: 3.862A pdb=" N HISBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASPBN 85 " --> pdb=" O HISBN 81 " (cutoff:3.500A) Processing helix chain 'BN' and resid 92 through 107 Processing helix chain 'BN' and resid 128 through 147 removed outlier: 3.712A pdb=" N ASPBN 144 " --> pdb=" O SERBN 140 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N THRBN 145 " --> pdb=" O GLUBN 141 " (cutoff:3.500A) Processing helix chain 'BN' and resid 153 through 171 removed outlier: 3.994A pdb=" N THRBN 157 " --> pdb=" O ALABN 153 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYSBN 163 " --> pdb=" O THRBN 159 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VALBN 169 " --> pdb=" O ARGBN 165 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLUBN 170 " --> pdb=" O GLUBN 166 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALABN 171 " --> pdb=" O METBN 167 " (cutoff:3.500A) Processing helix chain 'BN' and resid 173 through 192 removed outlier: 4.408A pdb=" N GLUBN 181 " --> pdb=" O ARGBN 177 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLUBN 182 " --> pdb=" O ARGBN 178 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ARGBN 192 " --> pdb=" O ARGBN 188 " (cutoff:3.500A) Processing helix chain 'BO' and resid 89 through 97 removed outlier: 4.167A pdb=" N ILEBO 93 " --> pdb=" O THRBO 89 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILEBO 94 " --> pdb=" O ALABO 90 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N VALBO 95 " --> pdb=" O LYSBO 91 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEUBO 96 " --> pdb=" O GLUBO 92 " (cutoff:3.500A) Processing helix chain 'BO' and resid 98 through 109 removed outlier: 3.736A pdb=" N SERBO 102 " --> pdb=" O ARGBO 98 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEUBO 103 " --> pdb=" O ASPBO 99 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLUBO 106 " --> pdb=" O SERBO 102 " (cutoff:3.500A) Processing helix chain 'BO' and resid 142 through 147 Processing helix chain 'BO' and resid 170 through 193 removed outlier: 3.634A pdb=" N SERBO 181 " --> pdb=" O PHEBO 177 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILEBO 187 " --> pdb=" O GLYBO 183 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEUBO 192 " --> pdb=" O ALABO 188 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBO 193 " --> pdb=" O LEUBO 189 " (cutoff:3.500A) Processing helix chain 'BO' and resid 211 through 218 removed outlier: 3.805A pdb=" N LEUBO 215 " --> pdb=" O GLUBO 211 " (cutoff:3.500A) Processing helix chain 'BP' and resid 44 through 54 removed outlier: 3.953A pdb=" N GLYBP 54 " --> pdb=" O GLUBP 50 " (cutoff:3.500A) Processing helix chain 'BP' and resid 80 through 87 Processing helix chain 'BP' and resid 98 through 106 Proline residue: BP 106 - end of helix Processing helix chain 'BP' and resid 110 through 139 removed outlier: 4.209A pdb=" N GLUBP 116 " --> pdb=" O ARGBP 112 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SERBP 117 " --> pdb=" O ALABP 113 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VALBP 120 " --> pdb=" O GLUBP 116 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TYRBP 126 " --> pdb=" O SERBP 122 " (cutoff:3.500A) Processing helix chain 'BP' and resid 147 through 158 removed outlier: 3.722A pdb=" N THRBP 151 " --> pdb=" O PROBP 147 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEUBP 156 " --> pdb=" O ASNBP 152 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ALABP 157 " --> pdb=" O SERBP 153 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N THRBP 158 " --> pdb=" O ASNBP 154 " (cutoff:3.500A) Processing helix chain 'BP' and resid 168 through 173 removed outlier: 5.836A pdb=" N SERBP 173 " --> pdb=" O SERBP 169 " (cutoff:3.500A) Processing helix chain 'BP' and resid 177 through 182 Processing helix chain 'BQ' and resid 54 through 67 Processing helix chain 'BQ' and resid 167 through 178 removed outlier: 3.687A pdb=" N VALBQ 171 " --> pdb=" O GLYBQ 167 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 201 through 210 removed outlier: 3.530A pdb=" N THRBQ 205 " --> pdb=" O LYSBQ 201 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALABQ 208 " --> pdb=" O ASPBQ 204 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 220 through 227 removed outlier: 3.688A pdb=" N ILEBQ 226 " --> pdb=" O GLUBQ 222 " (cutoff:3.500A) Processing helix chain 'BR' and resid 43 through 54 removed outlier: 3.562A pdb=" N LYSBR 49 " --> pdb=" O GLUBR 45 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALABR 53 " --> pdb=" O LYSBR 49 " (cutoff:3.500A) Processing helix chain 'BR' and resid 60 through 66 Processing helix chain 'BR' and resid 84 through 107 removed outlier: 3.828A pdb=" N PHEBR 90 " --> pdb=" O GLUBR 86 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N VALBR 100 " --> pdb=" O GLNBR 96 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNBR 105 " --> pdb=" O TYRBR 101 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N THRBR 106 " --> pdb=" O TRPBR 102 " (cutoff:3.500A) Processing helix chain 'BR' and resid 127 through 139 removed outlier: 3.697A pdb=" N ALABR 132 " --> pdb=" O LYSBR 128 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LYSBR 134 " --> pdb=" O ASPBR 130 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TRPBR 136 " --> pdb=" O ALABR 132 " (cutoff:3.500A) Processing helix chain 'BR' and resid 151 through 158 removed outlier: 4.623A pdb=" N ARGBR 156 " --> pdb=" O GLUBR 152 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N THRBR 157 " --> pdb=" O LYSBR 153 " (cutoff:3.500A) Processing helix chain 'BS' and resid 28 through 43 removed outlier: 4.232A pdb=" N GLUBS 40 " --> pdb=" O LEUBS 36 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N CYSBS 41 " --> pdb=" O VALBS 37 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALABS 42 " --> pdb=" O HISBS 38 " (cutoff:3.500A) Proline residue: BS 43 - end of helix Processing helix chain 'BS' and resid 58 through 69 removed outlier: 3.675A pdb=" N LEUBS 65 " --> pdb=" O THRBS 61 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARGBS 68 " --> pdb=" O LYSBS 64 " (cutoff:3.500A) Processing helix chain 'BS' and resid 72 through 79 removed outlier: 3.783A pdb=" N LEUBS 79 " --> pdb=" O GLNBS 75 " (cutoff:3.500A) Processing helix chain 'BS' and resid 80 through 89 removed outlier: 6.181A pdb=" N VALBS 84 " --> pdb=" O ASPBS 80 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLUBS 86 " --> pdb=" O ASPBS 82 " (cutoff:3.500A) Processing helix chain 'BS' and resid 95 through 116 removed outlier: 3.645A pdb=" N VALBS 99 " --> pdb=" O LYSBS 95 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILEBS 106 " --> pdb=" O HISBS 102 " (cutoff:3.500A) removed outlier: 5.236A pdb=" N THRBS 108 " --> pdb=" O ARGBS 104 " (cutoff:3.500A) Proline residue: BS 109 - end of helix removed outlier: 3.571A pdb=" N THRBS 116 " --> pdb=" O GLNBS 112 " (cutoff:3.500A) Processing helix chain 'BT' and resid 13 through 20 removed outlier: 4.177A pdb=" N LYSBT 17 " --> pdb=" O METBT 13 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N GLYBT 18 " --> pdb=" O LYSBT 14 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N THRBT 19 " --> pdb=" O TYRBT 15 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLYBT 20 " --> pdb=" O LYSBT 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'BT' and resid 13 through 20' Processing helix chain 'BT' and resid 37 through 71 removed outlier: 3.708A pdb=" N METBT 42 " --> pdb=" O ALABT 38 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLUBT 49 " --> pdb=" O TYRBT 45 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASNBT 55 " --> pdb=" O HISBT 51 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N THRBT 63 " --> pdb=" O ALABT 59 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLYBT 71 " --> pdb=" O ASNBT 67 " (cutoff:3.500A) Processing helix chain 'BT' and resid 78 through 88 removed outlier: 3.634A pdb=" N ARGBT 86 " --> pdb=" O ARGBT 82 " (cutoff:3.500A) Processing helix chain 'BT' and resid 98 through 132 removed outlier: 3.976A pdb=" N ALABT 106 " --> pdb=" O THRBT 102 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLUBT 115 " --> pdb=" O LEUBT 111 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLUBT 121 " --> pdb=" O GLUBT 117 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLYBT 129 " --> pdb=" O ALABT 125 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLUBT 130 " --> pdb=" O GLUBT 126 " (cutoff:3.500A) Processing helix chain 'BT' and resid 150 through 162 removed outlier: 3.529A pdb=" N ARGBT 155 " --> pdb=" O PROBT 151 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SERBT 156 " --> pdb=" O ASNBT 152 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N SERBT 159 " --> pdb=" O ARGBT 155 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N HISBT 160 " --> pdb=" O SERBT 156 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYRBT 161 " --> pdb=" O METBT 157 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N GLUBT 162 " --> pdb=" O ARGBT 158 " (cutoff:3.500A) Processing helix chain 'BU' and resid 114 through 167 removed outlier: 3.684A pdb=" N GLUBU 120 " --> pdb=" O ARGBU 116 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALABU 122 " --> pdb=" O VALBU 118 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASPBU 128 " --> pdb=" O GLUBU 124 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARGBU 134 " --> pdb=" O ALABU 130 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASPBU 136 " --> pdb=" O ARGBU 132 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARGBU 137 " --> pdb=" O METBU 133 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARGBU 138 " --> pdb=" O ARGBU 134 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLUBU 142 " --> pdb=" O ARGBU 138 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEUBU 143 " --> pdb=" O ARGBU 139 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLUBU 147 " --> pdb=" O LEUBU 143 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ARGBU 164 " --> pdb=" O GLYBU 160 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N GLUBU 165 " --> pdb=" O ARGBU 161 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLNBU 166 " --> pdb=" O TRPBU 162 " (cutoff:3.500A) Processing helix chain 'BU' and resid 175 through 182 removed outlier: 3.959A pdb=" N ASPBU 179 " --> pdb=" O GLYBU 175 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLUBU 182 " --> pdb=" O VALBU 178 " (cutoff:3.500A) Processing helix chain 'BV' and resid 41 through 54 removed outlier: 3.623A pdb=" N ARGBV 49 " --> pdb=" O LEUBV 45 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARGBV 51 " --> pdb=" O ARGBV 47 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N GLNBV 54 " --> pdb=" O ARGBV 50 " (cutoff:3.500A) Processing helix chain 'BV' and resid 100 through 105 removed outlier: 3.806A pdb=" N TYRBV 104 " --> pdb=" O PROBV 100 " (cutoff:3.500A) Proline residue: BV 105 - end of helix No H-bonds generated for 'chain 'BV' and resid 100 through 105' Processing helix chain 'BV' and resid 106 through 114 removed outlier: 3.755A pdb=" N ILEBV 112 " --> pdb=" O TYRBV 108 " (cutoff:3.500A) Processing helix chain 'BV' and resid 118 through 129 Processing helix chain 'BV' and resid 135 through 161 removed outlier: 3.816A pdb=" N ARGBV 154 " --> pdb=" O LYSBV 150 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNBV 159 " --> pdb=" O METBV 155 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N METBV 160 " --> pdb=" O ARGBV 156 " (cutoff:3.500A) Processing helix chain 'BW' and resid 9 through 16 removed outlier: 3.907A pdb=" N VALBW 13 " --> pdb=" O SERBW 9 " (cutoff:3.500A) Processing helix chain 'BW' and resid 29 through 52 removed outlier: 3.669A pdb=" N ILEBW 34 " --> pdb=" O ALABW 30 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLUBW 42 " --> pdb=" O LYSBW 38 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILEBW 44 " --> pdb=" O HISBW 40 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARGBW 45 " --> pdb=" O ARGBW 41 " (cutoff:3.500A) Processing helix chain 'BW' and resid 58 through 63 removed outlier: 4.661A pdb=" N LEUBW 63 " --> pdb=" O PROBW 59 " (cutoff:3.500A) Processing helix chain 'BW' and resid 71 through 115 removed outlier: 3.624A pdb=" N ASNBW 77 " --> pdb=" O ASNBW 73 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEUBW 83 " --> pdb=" O HISBW 79 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N METBW 84 " --> pdb=" O METBW 80 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N GLUBW 85 " --> pdb=" O ARGBW 81 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SERBW 86 " --> pdb=" O GLUBW 82 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ARGBW 88 " --> pdb=" O METBW 84 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLNBW 100 " --> pdb=" O ARGBW 96 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLUBW 102 " --> pdb=" O LYSBW 98 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYSBW 106 " --> pdb=" O GLUBW 102 " (cutoff:3.500A) Processing helix chain 'BW' and resid 116 through 125 removed outlier: 3.614A pdb=" N CYSBW 125 " --> pdb=" O ALABW 121 " (cutoff:3.500A) Processing helix chain 'BW' and resid 130 through 136 removed outlier: 3.910A pdb=" N TYRBW 134 " --> pdb=" O ASPBW 130 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHEBW 135 " --> pdb=" O SERBW 131 " (cutoff:3.500A) Processing helix chain 'BW' and resid 137 through 142 removed outlier: 5.978A pdb=" N ASPBW 142 " --> pdb=" O HISBW 138 " (cutoff:3.500A) Processing helix chain 'BW' and resid 149 through 154 removed outlier: 3.710A pdb=" N HISBW 153 " --> pdb=" O ASNBW 149 " (cutoff:3.500A) Proline residue: BW 154 - end of helix No H-bonds generated for 'chain 'BW' and resid 149 through 154' Processing helix chain 'BW' and resid 155 through 160 removed outlier: 4.805A pdb=" N HISBW 158 " --> pdb=" O SERBW 155 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VALBW 160 " --> pdb=" O ASNBW 157 " (cutoff:3.500A) Processing helix chain 'BX' and resid 140 through 146 removed outlier: 3.922A pdb=" N GLYBX 146 " --> pdb=" O PROBX 142 " (cutoff:3.500A) Processing helix chain 'BX' and resid 165 through 170 removed outlier: 4.585A pdb=" N LEUBX 170 " --> pdb=" O THRBX 166 " (cutoff:3.500A) Processing helix chain 'BY' and resid 79H through 114 removed outlier: 3.509A pdb=" N TRPBY 92 " --> pdb=" O THRBY 88 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLUBY 93 " --> pdb=" O METBY 89 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLUBY 94 " --> pdb=" O LYSBY 90 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILEBY 95 " --> pdb=" O TRPBY 91 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N GLUBY 97 " --> pdb=" O GLUBY 93 " (cutoff:3.500A) Proline residue: BY 98 - end of helix removed outlier: 3.505A pdb=" N TRPBY 108 " --> pdb=" O ALABY 104 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLNBY 113 " --> pdb=" O GLUBY 109 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARGBY 114 " --> pdb=" O TRPBY 110 " (cutoff:3.500A) Processing helix chain 'BY' and resid 115 through 123 removed outlier: 3.880A pdb=" N ALABY 121 " --> pdb=" O PROBY 117 " (cutoff:3.500A) Processing helix chain 'BY' and resid 126 through 136 removed outlier: 3.545A pdb=" N ALABY 130 " --> pdb=" O SERBY 126 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ALABY 131 " --> pdb=" O GLUBY 127 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARGBY 136 " --> pdb=" O ARGBY 132 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 26 through 31 removed outlier: 3.724A pdb=" N CYSBZ 30 " --> pdb=" O PHEBZ 26 " (cutoff:3.500A) Proline residue: BZ 31 - end of helix No H-bonds generated for 'chain 'BZ' and resid 26 through 31' Processing helix chain 'BZ' and resid 32 through 43 removed outlier: 3.589A pdb=" N GLUBZ 39 " --> pdb=" O LYSBZ 35 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 50 through 58 Processing helix chain 'BZ' and resid 106 through 113 removed outlier: 4.098A pdb=" N ALABZ 112 " --> pdb=" O GLUBZ 108 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SERBZ 113 " --> pdb=" O GLUBZ 109 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 159 through 169 removed outlier: 3.718A pdb=" N GLNBZ 168 " --> pdb=" O GLNBZ 164 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N VALBZ 169 " --> pdb=" O GLUBZ 165 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 60 through 65 removed outlier: 3.717A pdb=" N LEUBZ 64 " --> pdb=" O GLUBZ 61 " (cutoff:3.500A) Proline residue: BZ 65 - end of helix Processing helix chain 'Ba' and resid 20 through 30 removed outlier: 3.623A pdb=" N LYSBa 27 " --> pdb=" O SERBa 23 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARGBa 28 " --> pdb=" O HISBa 24 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEUBa 30 " --> pdb=" O LEUBa 26 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 47 through 55 removed outlier: 4.055A pdb=" N LEUBa 51 " --> pdb=" O ASPBa 47 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N VALBa 52 " --> pdb=" O PROBa 48 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N HISBa 53 " --> pdb=" O ARGBa 49 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ALABa 54 " --> pdb=" O LYSBa 50 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N SERBa 55 " --> pdb=" O LEUBa 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ba' and resid 47 through 55' Processing helix chain 'Ba' and resid 68 through 75 removed outlier: 4.252A pdb=" N ASPBa 72 " --> pdb=" O ASPBa 68 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLUBa 73 " --> pdb=" O PROBa 69 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARGBa 74 " --> pdb=" O HISBa 70 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 89 through 97 removed outlier: 3.661A pdb=" N LYSBa 93 " --> pdb=" O PROBa 89 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASPBa 94 " --> pdb=" O PROBa 90 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N ALABa 95 " --> pdb=" O GLUBa 91 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N TYRBa 96 " --> pdb=" O TYRBa 92 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TRPBa 97 " --> pdb=" O LYSBa 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ba' and resid 89 through 97' Processing helix chain 'Ba' and resid 98 through 105 removed outlier: 3.539A pdb=" N ALABa 103 " --> pdb=" O ARGBa 99 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 109 through 119 removed outlier: 4.113A pdb=" N VALBa 113 " --> pdb=" O PROBa 109 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N HISBa 115 " --> pdb=" O GLUBa 111 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ARGBa 116 " --> pdb=" O TRPBa 112 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N METBa 117 " --> pdb=" O VALBa 113 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYRBa 118 " --> pdb=" O SERBa 114 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ASNBa 119 " --> pdb=" O HISBa 115 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 120 through 126 removed outlier: 3.526A pdb=" N TYRBa 126 " --> pdb=" O ASPBa 122 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 140 through 152 removed outlier: 3.587A pdb=" N ASPBa 150 " --> pdb=" O LYSBa 146 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N METBa 151 " --> pdb=" O ASNBa 147 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARGBa 152 " --> pdb=" O ALABa 148 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 42 through 51 removed outlier: 6.081A pdb=" N ARGBb 47 " --> pdb=" O SERBb 43 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLUBb 48 " --> pdb=" O HISBb 44 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N SERBb 51 " --> pdb=" O ARGBb 47 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 63 through 71 removed outlier: 3.719A pdb=" N LYSBb 68 " --> pdb=" O PROBb 64 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEUBb 69 " --> pdb=" O GLYBb 65 " (cutoff:3.500A) Proline residue: Bb 71 - end of helix Processing helix chain 'Bb' and resid 79 through 86 removed outlier: 4.624A pdb=" N GLYBb 86 " --> pdb=" O ASPBb 82 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 88 through 93 Proline residue: Bb 93 - end of helix Processing helix chain 'Bb' and resid 107 through 122 removed outlier: 3.542A pdb=" N GLYBb 111 " --> pdb=" O ASNBb 107 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALABb 116 " --> pdb=" O LEUBb 112 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N TRPBb 121 " --> pdb=" O ALABb 117 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 130 through 138 removed outlier: 3.789A pdb=" N LEUBb 134 " --> pdb=" O ASPBb 130 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLUBb 136 " --> pdb=" O ASNBb 132 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALABb 137 " --> pdb=" O THRBb 133 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLYBb 138 " --> pdb=" O LEUBb 134 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 11 through 40 removed outlier: 3.804A pdb=" N HISBc 15 " --> pdb=" O SERBc 11 " (cutoff:3.500A) Proline residue: Bc 22 - end of helix removed outlier: 4.487A pdb=" N GLNBc 34 " --> pdb=" O TYRBc 30 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N SERBc 35 " --> pdb=" O ALABc 31 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEUBc 36 " --> pdb=" O ARGBc 32 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 73 through 83 removed outlier: 3.577A pdb=" N ALABc 79 " --> pdb=" O GLUBc 75 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLUBc 82 " --> pdb=" O LYSBc 78 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THRBc 83 " --> pdb=" O ALABc 79 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 89 through 94 removed outlier: 4.443A pdb=" N TRPBc 93 " --> pdb=" O ARGBc 89 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYSBc 94 " --> pdb=" O GLUBc 90 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bc' and resid 89 through 94' Processing helix chain 'Bd' and resid 1 through 21 removed outlier: 5.121A pdb=" N TYRBd 5 " --> pdb=" O METBd 1 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ARGBd 8 " --> pdb=" O ILEBd 4 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N PHEBd 15 " --> pdb=" O GLNBd 11 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N HISBd 16 " --> pdb=" O ALABd 12 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARGBd 20 " --> pdb=" O HISBd 16 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 22 through 33 removed outlier: 3.680A pdb=" N GLNBd 30 " --> pdb=" O TRPBd 26 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VALBd 31 " --> pdb=" O ALABd 27 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 37 through 50 removed outlier: 3.914A pdb=" N GLUBd 43 " --> pdb=" O ASNBd 39 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ARGBd 47 " --> pdb=" O GLUBd 43 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VALBd 48 " --> pdb=" O GLUBd 44 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 58 through 64 removed outlier: 6.628A pdb=" N ALABd 62 " --> pdb=" O LEUBd 58 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLUBd 64 " --> pdb=" O ALABd 60 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 69 through 76 removed outlier: 3.644A pdb=" N GLUBd 76 " --> pdb=" O SERBd 72 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 78 through 84 removed outlier: 3.915A pdb=" N GLUBd 82 " --> pdb=" O CYSBd 78 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SERBd 83 " --> pdb=" O ALABd 79 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ALABd 84 " --> pdb=" O TRPBd 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bd' and resid 78 through 84' Processing helix chain 'Bd' and resid 85 through 91 Processing helix chain 'Bd' and resid 93 through 105 removed outlier: 3.819A pdb=" N ARGBd 98 " --> pdb=" O PROBd 94 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEUBd 102 " --> pdb=" O ARGBd 98 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N METBd 105 " --> pdb=" O ALABd 101 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 108 through 117 removed outlier: 3.633A pdb=" N ALABd 115 " --> pdb=" O GLNBd 111 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N THRBd 117 " --> pdb=" O LYSBd 113 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 118 through 131 removed outlier: 3.680A pdb=" N ASNBd 123 " --> pdb=" O GLNBd 119 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNBd 125 " --> pdb=" O LEUBd 121 " (cutoff:3.500A) Processing helix chain 'Be' and resid 36 through 53 removed outlier: 3.872A pdb=" N ARGBe 42 " --> pdb=" O ASPBe 38 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLYBe 53 " --> pdb=" O ARGBe 49 " (cutoff:3.500A) Processing helix chain 'Be' and resid 77 through 88 removed outlier: 4.090A pdb=" N VALBe 87 " --> pdb=" O ASPBe 83 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N METBe 88 " --> pdb=" O ALABe 84 " (cutoff:3.500A) Processing helix chain 'Be' and resid 89 through 97 removed outlier: 3.661A pdb=" N THRBe 94 " --> pdb=" O PROBe 90 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALABe 95 " --> pdb=" O GLUBe 91 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 87 through 94 removed outlier: 5.569A pdb=" N HISBf 93 " --> pdb=" O HISBf 89 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N ARGBf 94 " --> pdb=" O ARGBf 90 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 27 through 36 Processing helix chain 'Bg' and resid 38 through 48 removed outlier: 3.706A pdb=" N ALABg 42 " --> pdb=" O ASNBg 38 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALABg 43 " --> pdb=" O PROBg 39 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALABg 44 " --> pdb=" O ALABg 40 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYRBg 46 " --> pdb=" O ALABg 42 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARGBg 47 " --> pdb=" O ALABg 43 " (cutoff:3.500A) Proline residue: Bg 48 - end of helix Processing helix chain 'Bg' and resid 60 through 65 removed outlier: 3.602A pdb=" N LYSBg 64 " --> pdb=" O TYRBg 60 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLYBg 65 " --> pdb=" O PROBg 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bg' and resid 60 through 65' Processing helix chain 'Bg' and resid 76 through 81 removed outlier: 3.556A pdb=" N PHEBg 81 " --> pdb=" O GLNBg 77 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 87 through 94 Processing helix chain 'Bg' and resid 98 through 103 removed outlier: 4.367A pdb=" N LEUBg 102 " --> pdb=" O ASNBg 98 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 21 through 26 removed outlier: 3.569A pdb=" N LEUBh 25 " --> pdb=" O TYRBh 21 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N THRBh 26 " --> pdb=" O CYSBh 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bh' and resid 21 through 26' Processing helix chain 'Bh' and resid 64 through 75 removed outlier: 4.582A pdb=" N GLUBh 75 " --> pdb=" O ARGBh 71 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 76 through 84 Proline residue: Bh 82 - end of helix Processing sheet with id= 1, first strand: chain 'A0' and resid 46 through 49 removed outlier: 3.636A pdb=" N LYSA0 47 " --> pdb=" O LEUA0 79 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N TYRA0 77 " --> pdb=" O GLNA0 49 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N THRA0 78 " --> pdb=" O ASPA0 73 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N ASNA0 69 " --> pdb=" O THRA0 82 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A0' and resid 63 through 66 removed outlier: 5.922A pdb=" N TYRA0 98 " --> pdb=" O SERA0 92 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A1' and resid 82 through 88 Processing sheet with id= 4, first strand: chain 'A2' and resid 172 through 177 removed outlier: 3.612A pdb=" N ARGA2 172 " --> pdb=" O THRA2 327 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N VALA2 140 " --> pdb=" O HISA2 356 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLYA2 352 " --> pdb=" O GLUA2 144 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A3' and resid 94 through 101 removed outlier: 4.310A pdb=" N GLNA3 95 " --> pdb=" O CYSA3 70 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASNA3 64 " --> pdb=" O ASPA3 101 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N ILEA3 115 " --> pdb=" O ASPA3 71 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A4' and resid 89 through 95 removed outlier: 4.106A pdb=" N SERA4 89 " --> pdb=" O GLNA4 85 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A4' and resid 140 through 143 removed outlier: 4.364A pdb=" N GLUA4 140 " --> pdb=" O LYSA4 161 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A6' and resid 48 through 54 removed outlier: 5.899A pdb=" N HISA6 48 " --> pdb=" O SERA6 42 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYSA6 54 " --> pdb=" O ASNA6 36 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ASNA6 36 " --> pdb=" O LYSA6 54 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N LEUA6 81 " --> pdb=" O GLUA6 43 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N VALA6 67 " --> pdb=" O GLUA6 84 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'A8' and resid 75 through 78 removed outlier: 5.921A pdb=" N TRPA8 85 " --> pdb=" O ILEA8 113 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A9' and resid 59 through 62 removed outlier: 5.603A pdb=" N LEUA9 84 " --> pdb=" O GLUA9 98 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'AE' and resid 139 through 144 removed outlier: 3.614A pdb=" N METAE 140 " --> pdb=" O PHEAE 339 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N THRAE 335 " --> pdb=" O LYSAE 144 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N TYRAE 336 " --> pdb=" O GLNAE 249 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N GLNAE 249 " --> pdb=" O TYRAE 336 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'AE' and resid 145 through 151 removed outlier: 6.093A pdb=" N SERAE 321 " --> pdb=" O PHEAE 165 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'AE' and resid 171 through 176 removed outlier: 4.109A pdb=" N ARGAE 176 " --> pdb=" O THRAE 182 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N THRAE 182 " --> pdb=" O ARGAE 176 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASPAE 183 " --> pdb=" O ILEAE 221 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'AF' and resid 94 through 97 removed outlier: 4.502A pdb=" N TYRAF 126 " --> pdb=" O VALAF 117 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ILEAF 113 " --> pdb=" O LEUAF 130 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'AF' and resid 235 through 238 Processing sheet with id= 16, first strand: chain 'AF' and resid 433 through 439 removed outlier: 3.820A pdb=" N THRAF 443 " --> pdb=" O ASPAF 438 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'AI' and resid 121 through 124 removed outlier: 6.737A pdb=" N LEUAI 121 " --> pdb=" O PHEAI 130 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'AI' and resid 134 through 139 removed outlier: 4.372A pdb=" N GLUAI 135 " --> pdb=" O PHEAI 117 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALAAI 157 " --> pdb=" O PROAI 114 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N TYRAI 153 " --> pdb=" O LEUAI 118 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'AJ' and resid 16 through 26 Processing sheet with id= 20, first strand: chain 'AK' and resid 51 through 57 removed outlier: 4.410A pdb=" N SERAK 111 " --> pdb=" O TYRAK 107 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'AN' and resid 43 through 48 removed outlier: 3.628A pdb=" N HISAN 82 " --> pdb=" O ARGAN 43 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'AN' and resid 102 through 106 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'AQ' and resid 48 through 52 Processing sheet with id= 24, first strand: chain 'AQ' and resid 79 through 83 Processing sheet with id= 25, first strand: chain 'AQ' and resid 89 through 92 Processing sheet with id= 26, first strand: chain 'AR' and resid 82 through 87 removed outlier: 6.575A pdb=" N ALAAR 159 " --> pdb=" O GLYAR 87 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N METAR 160 " --> pdb=" O LEUAR 149 " (cutoff:3.500A) removed outlier: 8.469A pdb=" N TYRAR 143 " --> pdb=" O LYSAR 166 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'AV' and resid 58 through 61 removed outlier: 4.932A pdb=" N GLYAV 58 " --> pdb=" O TYRAV 180 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N SERAV 181 " --> pdb=" O GLYAV 133 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N GLYAV 133 " --> pdb=" O SERAV 181 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N VALAV 136 " --> pdb=" O LEUAV 112 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SERAV 108 " --> pdb=" O VALAV 140 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'AV' and resid 87 through 92 removed outlier: 3.576A pdb=" N METAV 117 " --> pdb=" O VALAV 81 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEUAV 116 " --> pdb=" O GLYAV 127 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N PHEAV 123 " --> pdb=" O GLYAV 120 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'AV' and resid 95 through 100 removed outlier: 4.940A pdb=" N ASPAV 95 " --> pdb=" O ILEAV 175 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'AV' and resid 137 through 141 removed outlier: 6.472A pdb=" N THRAV 137 " --> pdb=" O CYSAV 176 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ILEAV 172 " --> pdb=" O GLUAV 141 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'AV' and resid 148 through 154 Processing sheet with id= 32, first strand: chain 'AW' and resid 80 through 85 removed outlier: 7.562A pdb=" N ASNAW 80 " --> pdb=" O ARGAW 95 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'AW' and resid 97 through 100 Processing sheet with id= 34, first strand: chain 'AW' and resid 130 through 136 removed outlier: 6.493A pdb=" N THRAW 233 " --> pdb=" O ALAAW 199 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N HISAW 195 " --> pdb=" O ASPAW 237 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'AW' and resid 206 through 215 No H-bonds generated for sheet with id= 35 Processing sheet with id= 36, first strand: chain 'AX' and resid 153 through 157 removed outlier: 5.779A pdb=" N ASNAX 154 " --> pdb=" O VALAX 224 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N VALAX 224 " --> pdb=" O ASNAX 154 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'AX' and resid 158 through 164 Processing sheet with id= 38, first strand: chain 'AX' and resid 196 through 200 removed outlier: 3.601A pdb=" N ARGAX 196 " --> pdb=" O METAX 208 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLUAX 204 " --> pdb=" O ASNAX 200 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'AY' and resid 133 through 136 removed outlier: 3.600A pdb=" N ALAAY 133 " --> pdb=" O VALAY 142 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'AY' and resid 147 through 155 removed outlier: 5.463A pdb=" N ASNAY 147 " --> pdb=" O HISAY 168 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ALAAY 155 " --> pdb=" O PROAY 160 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'AY' and resid 188 through 192 Processing sheet with id= 42, first strand: chain 'Ab' and resid 162 through 168 Processing sheet with id= 43, first strand: chain 'Ab' and resid 207 through 210 removed outlier: 3.684A pdb=" N ASNAb 208 " --> pdb=" O PHEAb 409 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LYSAb 413 " --> pdb=" O ILEAb 210 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N ARGAb 343 " --> pdb=" O PROAb 257 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N TRPAb 249 " --> pdb=" O GLNAb 351 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ILEAb 254 " --> pdb=" O ASNAb 278 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Ab' and resid 251 through 254 Processing sheet with id= 45, first strand: chain 'Ae' and resid 124 through 127 removed outlier: 3.801A pdb=" N CYSAe 127 " --> pdb=" O GLYAe 131 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLYAe 131 " --> pdb=" O CYSAe 127 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'Af' and resid 89 through 92 removed outlier: 4.665A pdb=" N GLYAf 96 " --> pdb=" O LEUAf 92 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Ag' and resid 43 through 50 removed outlier: 4.952A pdb=" N SERAg 15 " --> pdb=" O ALAAg 56 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ALAAg 56 " --> pdb=" O SERAg 15 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N SERAg 65 " --> pdb=" O TYRAg 61 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'Aj' and resid 189 through 193 removed outlier: 5.733A pdb=" N VALAj 45 " --> pdb=" O LEUAj 193 " (cutoff:3.500A) removed outlier: 10.901A pdb=" N TYRAj 49 " --> pdb=" O VALAj 178 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VALAj 178 " --> pdb=" O TYRAj 49 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N LEUAj 51 " --> pdb=" O LEUAj 176 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEUAj 174 " --> pdb=" O ARGAj 53 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Aj' and resid 216 through 219 removed outlier: 6.953A pdb=" N ASPAj 216 " --> pdb=" O LEUAj 245 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Aj' and resid 44 through 53 Processing sheet with id= 51, first strand: chain 'Al' and resid 147 through 152 removed outlier: 4.412A pdb=" N GLNAl 167 " --> pdb=" O PROAl 147 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYSAl 188 " --> pdb=" O TYRAl 199 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Ap' and resid 218 through 224 removed outlier: 4.707A pdb=" N THRAp 240 " --> pdb=" O TRPAp 236 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'BA' and resid 145 through 149 removed outlier: 7.163A pdb=" N GLYBA 145 " --> pdb=" O THRBA 161 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ARGBA 157 " --> pdb=" O SERBA 149 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'BA' and resid 222 through 225 Processing sheet with id= 55, first strand: chain 'BA' and resid 608 through 612 Processing sheet with id= 56, first strand: chain 'BC' and resid 49 through 53 removed outlier: 5.911A pdb=" N SERBC 49 " --> pdb=" O VALBC 453 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N VALBC 449 " --> pdb=" O GLYBC 53 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ARGBC 505 " --> pdb=" O LEUBC 473 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLUBC 506 " --> pdb=" O HISBC 518 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLNBC 514 " --> pdb=" O ASPBC 510 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'BC' and resid 87 through 90 removed outlier: 3.638A pdb=" N LEUBC 81 " --> pdb=" O TRPBC 90 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N PHEBC 80 " --> pdb=" O ALABC 334 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N GLUBC 84 " --> pdb=" O HISBC 338 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N TRPBC 391 " --> pdb=" O VALBC 362 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N METBC 364 " --> pdb=" O TRPBC 391 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N VALBC 433 " --> pdb=" O VALBC 446 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'BC' and resid 139 through 144 removed outlier: 3.669A pdb=" N HISBC 165 " --> pdb=" O ARGBC 116 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ARGBC 169 " --> pdb=" O ILEBC 120 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYSBC 222 " --> pdb=" O HISBC 164 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'BC' and resid 172 through 176 Processing sheet with id= 60, first strand: chain 'BC' and resid 268 through 271 removed outlier: 4.714A pdb=" N GLYBC 483 " --> pdb=" O THRBC 284 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'BD' and resid 117 through 120 removed outlier: 7.431A pdb=" N GLNBD 117 " --> pdb=" O LEUBD 164 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ALABD 150 " --> pdb=" O LEUBD 161 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'BG' and resid 40 through 43 removed outlier: 3.595A pdb=" N THRBG 40 " --> pdb=" O TYRBG 66 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'BG' and resid 109 through 112 removed outlier: 3.986A pdb=" N TYRBG 150 " --> pdb=" O LEUBG 79 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'BH' and resid 166 through 174 Processing sheet with id= 65, first strand: chain 'BI' and resid 74 through 77 Processing sheet with id= 66, first strand: chain 'BN' and resid 24 through 27 removed outlier: 7.079A pdb=" N TYRBN 200 " --> pdb=" O LYSBN 27 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'BN' and resid 109 through 113 Processing sheet with id= 68, first strand: chain 'BO' and resid 116 through 122 removed outlier: 3.690A pdb=" N CYSBO 82 " --> pdb=" O VALBO 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYRBO 224 " --> pdb=" O GLYBO 85 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'BQ' and resid 80 through 83 removed outlier: 4.257A pdb=" N ILEBQ 81 " --> pdb=" O ILEBQ 191 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ALABQ 189 " --> pdb=" O PHEBQ 83 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'BQ' and resid 91 through 96 removed outlier: 4.372A pdb=" N ASPBQ 96 " --> pdb=" O SERBQ 142 " (cutoff:3.500A) removed outlier: 8.064A pdb=" N SERBQ 142 " --> pdb=" O ASPBQ 96 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLNBQ 143 " --> pdb=" O ALABQ 133 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N THRBQ 129 " --> pdb=" O ASNBQ 147 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'BQ' and resid 162 through 165 removed outlier: 6.661A pdb=" N SERBQ 46 " --> pdb=" O ILEBQ 165 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLUBQ 193 " --> pdb=" O ASPBQ 34 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'BR' and resid 20 through 23 Processing sheet with id= 73, first strand: chain 'BR' and resid 108 through 114 removed outlier: 5.938A pdb=" N LEUBR 147 " --> pdb=" O TYRBR 170 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'BV' and resid 83 through 86 removed outlier: 4.595A pdb=" N METBV 83 " --> pdb=" O ILEBV 98 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'BW' and resid 164 through 169 removed outlier: 6.901A pdb=" N ARGBW 164 " --> pdb=" O GLUBW 178 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILEBW 174 " --> pdb=" O HISBW 168 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'BX' and resid 94 through 99 Processing sheet with id= 77, first strand: chain 'BZ' and resid 18 through 25 removed outlier: 3.757A pdb=" N ALABZ 7 " --> pdb=" O PHEBZ 23 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N GLUBZ 5 " --> pdb=" O LEUBZ 25 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARGBZ 6 " --> pdb=" O LEUBZ 189 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASPBZ 185 " --> pdb=" O ASPBZ 10 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'BZ' and resid 71 through 74 removed outlier: 3.884A pdb=" N SERBZ 72 " --> pdb=" O ILEBZ 183 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N VALBZ 181 " --> pdb=" O PHEBZ 74 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'BZ' and resid 82 through 86 removed outlier: 4.736A pdb=" N GLNBZ 134 " --> pdb=" O ALABZ 124 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEUBZ 120 " --> pdb=" O LEUBZ 138 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'Ba' and resid 76 through 79 Processing sheet with id= 81, first strand: chain 'Bb' and resid 75 through 78 removed outlier: 6.885A pdb=" N PHEBb 57 " --> pdb=" O GLUBb 100 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'Bc' and resid 55 through 59 removed outlier: 5.883A pdb=" N ARGBc 55 " --> pdb=" O GLNBc 67 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLUBc 63 " --> pdb=" O ASNBc 59 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'Be' and resid 18 through 26 removed outlier: 3.509A pdb=" N THRBe 18 " --> pdb=" O CYSBe 13 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N TYRBe 26 " --> pdb=" O PHEBe 5 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N PHEBe 5 " --> pdb=" O TYRBe 26 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N PHEBe 10 " --> pdb=" O METBe 76 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'Bh' and resid 11 through 15 removed outlier: 4.621A pdb=" N TYRBh 11 " --> pdb=" O CYSBh 6 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N CYSBh 6 " --> pdb=" O TYRBh 11 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHEBh 15 " --> pdb=" O ALABh 2 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N LEUBh 3 " --> pdb=" O METBh 44 " (cutoff:3.500A) 4416 hydrogen bonds defined for protein. 13113 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 154 hydrogen bonds 254 hydrogen bond angles 0 basepair planarities 76 basepair parallelities 213 stacking parallelities Total time for adding SS restraints: 53.58 Time building geometry restraints manager: 48.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.30: 20364 1.30 - 1.44: 41680 1.44 - 1.58: 73935 1.58 - 1.72: 1336 1.72 - 1.86: 1007 Bond restraints: 138322 Sorted by residual: bond pdb=" ND1 HISAp 170 " pdb=" CE1 HISAp 170 " ideal model delta sigma weight residual 1.321 1.240 0.081 1.00e-02 1.00e+04 6.63e+01 bond pdb=" N LYSA1 223 " pdb=" CA LYSA1 223 " ideal model delta sigma weight residual 1.459 1.552 -0.094 1.28e-02 6.10e+03 5.35e+01 bond pdb=" CG HISAp 170 " pdb=" ND1 HISAp 170 " ideal model delta sigma weight residual 1.378 1.456 -0.078 1.10e-02 8.26e+03 5.08e+01 bond pdb=" CA ALABD 451 " pdb=" CB ALABD 451 " ideal model delta sigma weight residual 1.532 1.444 0.089 1.28e-02 6.10e+03 4.79e+01 bond pdb=" N GLUBM 175 " pdb=" CA GLUBM 175 " ideal model delta sigma weight residual 1.459 1.540 -0.081 1.25e-02 6.40e+03 4.18e+01 ... (remaining 138317 not shown) Histogram of bond angle deviations from ideal: 95.10 - 105.31: 6103 105.31 - 115.51: 86305 115.51 - 125.72: 93086 125.72 - 135.93: 4653 135.93 - 146.13: 12 Bond angle restraints: 190159 Sorted by residual: angle pdb=" C TYRAI 71 " pdb=" N PROAI 72 " pdb=" CA PROAI 72 " ideal model delta sigma weight residual 119.64 99.32 20.32 1.01e+00 9.80e-01 4.05e+02 angle pdb=" C ALAA2 212 " pdb=" N PROA2 213 " pdb=" CA PROA2 213 " ideal model delta sigma weight residual 119.76 107.12 12.64 1.03e+00 9.43e-01 1.51e+02 angle pdb=" N GLYBQ 179 " pdb=" CA GLYBQ 179 " pdb=" C GLYBQ 179 " ideal model delta sigma weight residual 110.90 127.83 -16.93 1.53e+00 4.27e-01 1.23e+02 angle pdb=" C HISAN 164 " pdb=" N PROAN 165 " pdb=" CA PROAN 165 " ideal model delta sigma weight residual 119.82 130.63 -10.81 9.80e-01 1.04e+00 1.22e+02 angle pdb=" C SERAp 137 " pdb=" N PROAp 138 " pdb=" CA PROAp 138 " ideal model delta sigma weight residual 119.82 130.31 -10.49 9.80e-01 1.04e+00 1.15e+02 ... (remaining 190154 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.73: 80347 35.73 - 71.46: 1909 71.46 - 107.19: 150 107.19 - 142.92: 14 142.92 - 178.64: 14 Dihedral angle restraints: 82434 sinusoidal: 37650 harmonic: 44784 Sorted by residual: dihedral pdb=" CA GLYA3 57 " pdb=" C GLYA3 57 " pdb=" N PROA3 58 " pdb=" CA PROA3 58 " ideal model delta harmonic sigma weight residual 180.00 102.10 77.90 0 5.00e+00 4.00e-02 2.43e+02 dihedral pdb=" CA GLUBC 400 " pdb=" C GLUBC 400 " pdb=" N PROBC 401 " pdb=" CA PROBC 401 " ideal model delta harmonic sigma weight residual -180.00 -105.78 -74.22 0 5.00e+00 4.00e-02 2.20e+02 dihedral pdb=" CA PHEBP 144 " pdb=" C PHEBP 144 " pdb=" N PROBP 145 " pdb=" CA PROBP 145 " ideal model delta harmonic sigma weight residual 180.00 107.56 72.44 0 5.00e+00 4.00e-02 2.10e+02 ... (remaining 82431 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.161: 20588 0.161 - 0.322: 256 0.322 - 0.484: 5 0.484 - 0.645: 0 0.645 - 0.806: 1 Chirality restraints: 20850 Sorted by residual: chirality pdb=" P AAA 317 " pdb=" OP1 AAA 317 " pdb=" OP2 AAA 317 " pdb=" O5' AAA 317 " both_signs ideal model delta sigma weight residual True 2.41 1.60 0.81 2.00e-01 2.50e+01 1.62e+01 chirality pdb=" CA UNKUB 5 " pdb=" N UNKUB 5 " pdb=" C UNKUB 5 " pdb=" CB UNKUB 5 " both_signs ideal model delta sigma weight residual False 2.52 2.16 0.36 2.00e-01 2.50e+01 3.22e+00 chirality pdb=" CA PHEBV 52 " pdb=" N PHEBV 52 " pdb=" C PHEBV 52 " pdb=" CB PHEBV 52 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.13e+00 ... (remaining 20847 not shown) Planarity restraints: 22624 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYRAK 198 " 0.006 2.00e-02 2.50e+03 3.63e-02 2.64e+01 pdb=" CG TYRAK 198 " -0.038 2.00e-02 2.50e+03 pdb=" CD1 TYRAK 198 " 0.016 2.00e-02 2.50e+03 pdb=" CD2 TYRAK 198 " -0.035 2.00e-02 2.50e+03 pdb=" CE1 TYRAK 198 " 0.031 2.00e-02 2.50e+03 pdb=" CE2 TYRAK 198 " 0.071 2.00e-02 2.50e+03 pdb=" CZ TYRAK 198 " -0.011 2.00e-02 2.50e+03 pdb=" OH TYRAK 198 " -0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHEA2 293 " -0.083 5.00e-02 4.00e+02 1.26e-01 2.53e+01 pdb=" N PROA2 294 " 0.217 5.00e-02 4.00e+02 pdb=" CA PROA2 294 " -0.061 5.00e-02 4.00e+02 pdb=" CD PROA2 294 " -0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEBP 144 " -0.062 5.00e-02 4.00e+02 9.46e-02 1.43e+01 pdb=" N PROBP 145 " 0.163 5.00e-02 4.00e+02 pdb=" CA PROBP 145 " -0.045 5.00e-02 4.00e+02 pdb=" CD PROBP 145 " -0.056 5.00e-02 4.00e+02 ... (remaining 22621 not shown) Histogram of nonbonded interaction distances: 1.58 - 2.25: 137 2.25 - 2.91: 52623 2.91 - 3.57: 193327 3.57 - 4.24: 326867 4.24 - 4.90: 539166 Nonbonded interactions: 1112120 Sorted by model distance: nonbonded pdb=" O ALAA1 219 " pdb=" NZ LYSA1 223 " model vdw 1.582 2.520 nonbonded pdb=" NH1 ARGA2 172 " pdb=" OE2 GLUBa 73 " model vdw 1.766 2.520 nonbonded pdb=" O TRPA2 387 " pdb=" NZ LYSAX 108 " model vdw 1.785 2.520 nonbonded pdb=" NH1 ARGBV 59 " pdb=" O HISBV 116 " model vdw 1.866 2.520 nonbonded pdb=" NH1 ARGAR 211 " pdb=" O ILEBE 440 " model vdw 1.916 2.520 ... (remaining 1112115 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 'AC' and resid 2 through 28) selection = (chain 'AD' and resid 65 through 91) selection = chain 'AG' } ncs_group { reference = (chain 'UA' and resid 7 through 46) selection = chain 'UB' } ncs_group { reference = (chain 'UC' and resid 2 through 12) selection = (chain 'UH' and resid 2 through 12) selection = chain 'UU' } ncs_group { reference = chain 'UE' selection = (chain 'UF' and resid 3 through 24) selection = (chain 'UG' and resid 3 through 24) selection = (chain 'UN' and resid 3 through 24) } ncs_group { reference = (chain 'UI' and resid 3 through 17) selection = chain 'UL' } ncs_group { reference = chain 'UM' selection = (chain 'UW' and resid 2 through 7) } ncs_group { reference = chain 'UV' selection = chain 'UX' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 6 6.06 5 P 593 5.49 5 Mg 7 5.21 5 S 601 5.16 5 C 82517 2.51 5 N 24243 2.21 5 O 25882 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.400 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 16.070 Check model and map are aligned: 1.510 Convert atoms to be neutral: 0.850 Process input model: 331.300 Find NCS groups from input model: 5.870 Set up NCS constraints: 0.800 Set refine NCS operators: 0.000 Set scattering table: 0.040 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.040 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 361.230 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 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 : 0.008 0.193 138322 Z= 0.545 Angle : 1.311 21.133 190159 Z= 0.872 Chirality : 0.054 0.806 20850 Planarity : 0.006 0.126 22624 Dihedral : 14.850 178.645 53407 Min Nonbonded Distance : 1.582 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.49 % Favored : 95.18 % Rotamer Outliers : 4.18 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.09 (0.06), residues: 14660 helix: -2.74 (0.05), residues: 5678 sheet: -0.90 (0.14), residues: 1114 loop : -1.63 (0.06), residues: 7868 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4020 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 512 poor density : 3508 time to evaluate : 11.177 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 512 outliers final: 141 residues processed: 3862 average time/residue: 1.2990 time to fit residues: 8509.6413 Evaluate side-chains 2283 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 2142 time to evaluate : 12.324 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 141 outliers final: 1 residues processed: 141 average time/residue: 1.1856 time to fit residues: 322.9097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1306 optimal weight: 0.9980 chunk 1172 optimal weight: 30.0000 chunk 650 optimal weight: 0.9990 chunk 400 optimal weight: 6.9990 chunk 790 optimal weight: 40.0000 chunk 626 optimal weight: 7.9990 chunk 1212 optimal weight: 6.9990 chunk 469 optimal weight: 0.0010 chunk 737 optimal weight: 8.9990 chunk 902 optimal weight: 5.9990 chunk 1404 optimal weight: 0.9980 overall best weight: 1.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 166 ASN ** A1 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 98 GLN A1 170 ASN A2 48 GLN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 167 HIS A2 194 GLN ** A2 206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 207 GLN A2 270 ASN ** A2 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 389 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3 82 ASN A4 56 GLN A6 45 ASN A6 77 GLN A9 102 HIS AE 58 HIS AE 168 ASN ** AE 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 200 HIS AE 214 HIS AE 354 HIS ** AF 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 80 GLN ** AF 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 176 ASN AF 192 ASN AF 193 HIS AF 223 ASN ** AF 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 331 ASN AF 378 GLN AF 430 ASN ** AI 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AI 96 ASN AI 142 GLN ** AJ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 24 ASN AK 144 HIS ** AK 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AN 30 ASN AN 106 GLN AN 141 HIS AN 164 HIS AN 166 HIS AP 81 HIS AP 89 GLN AP 92 GLN AP 111 ASN AP 199 HIS AP 236 ASN AP 259 HIS ** AP 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 310 HIS AP 349 GLN AQ 47 GLN AQ 65 ASN AR 65 HIS AR 67 GLN AR 114 GLN AR 200 GLN AR 223 HIS AT 18 ASN AU 65 ASN AU 82 ASN AU 165 HIS AV 87 HIS AV 100 GLN AV 206 ASN AW 12 HIS AW 30 HIS AW 40 HIS AW 163 GLN AW 172 HIS AX 62 HIS AX 126 HIS ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 289 GLN Ab 78 GLN Ab 93 ASN Ab 105 ASN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 151 GLN Ad 188 GLN Ad 191 ASN Ad 284 HIS Ae 48 ASN Ae 56 ASN Ae 100 HIS ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 86 ASN Af 101 HIS ** Af 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 20 ASN Ag 27 GLN Ag 32 HIS Ag 84 ASN Ag 101 HIS Ag 170 GLN Ag 196 ASN Ag 204 HIS Ag 244 HIS Aj 20 HIS Aj 22 GLN Aj 23 HIS Aj 90 HIS ** Aj 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 225 GLN Aj 267 HIS Aj 275 ASN Al 44 ASN Ao 25 ASN Ao 113 GLN Ao 139 GLN Ao 156 GLN Ap 37 ASN ** Ap 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 83 HIS At 20 HIS At 80 HIS At 147 HIS Av 34 GLN Av 118 ASN Av 235 ASN BA 301 HIS BA 380 ASN BA 490 ASN ** BA 502 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BA 693 HIS ** BA 699 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 734 HIS ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 162 GLN BB 170 GLN BB 238 ASN ** BB 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 242 GLN BB 359 HIS BC 62 GLN BC 85 HIS BC 86 GLN BC 108 GLN BC 115 GLN BC 131 GLN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 207 GLN ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 289 ASN BC 292 ASN BC 340 HIS BC 518 HIS BE 25 HIS BE 29 ASN ** BE 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 350 ASN BF 45 GLN BF 250 HIS BF 298 ASN BF 332 HIS BF 387 ASN BG 35 GLN BG 36 HIS ** BG 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 287 HIS ** BG 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 239 ASN ** BI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 45 HIS BI 106 HIS BI 144 HIS BI 148 ASN BI 223 GLN BI 263 HIS BJ 208 ASN BJ 273 HIS BK 95 HIS BK 125 GLN BK 200 ASN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BL 99 HIS BL 103 ASN BM 53 ASN ** BM 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 279 ASN BN 17 HIS BN 28 ASN BN 37 ASN BN 44 GLN ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 102 GLN BO 101 GLN BO 146 ASN BP 108 ASN BP 152 ASN BP 213 HIS BP 214 ASN BP 228 HIS BQ 134 HIS BR 16 GLN ** BR 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 138 GLN BR 164 HIS ** BT 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 51 HIS BT 152 ASN ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 136 GLN BW 46 HIS BW 65 ASN BW 149 ASN BX 157 HIS BY 80 GLN ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 129 ASN BZ 164 GLN Ba 70 HIS ** Bb 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 94 GLN Bc 54 ASN Bc 66 HIS Bd 22 HIS ** Bd 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 65 ASN ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 123 ASN Be 72 HIS Bf 92 HIS ** Bf 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 50 ASN Bg 58 GLN Bg 63 GLN Bg 85 GLN Total number of N/Q/H flips: 195 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.2561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.096 138322 Z= 0.269 Angle : 0.722 13.919 190159 Z= 0.374 Chirality : 0.045 0.304 20850 Planarity : 0.006 0.143 22624 Dihedral : 13.539 178.967 24573 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 13.25 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.08 % Favored : 95.75 % Rotamer Outliers : 3.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.06), residues: 14660 helix: -0.85 (0.06), residues: 5818 sheet: -0.66 (0.14), residues: 1173 loop : -1.33 (0.06), residues: 7669 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2829 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 2387 time to evaluate : 11.245 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 442 outliers final: 192 residues processed: 2656 average time/residue: 1.2480 time to fit residues: 5783.2736 Evaluate side-chains 2204 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 2012 time to evaluate : 11.129 Switching outliers to nearest non-outliers outliers start: 192 outliers final: 0 residues processed: 192 average time/residue: 1.0318 time to fit residues: 387.7356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 780 optimal weight: 10.0000 chunk 436 optimal weight: 0.0030 chunk 1169 optimal weight: 10.0000 chunk 956 optimal weight: 30.0000 chunk 387 optimal weight: 7.9990 chunk 1407 optimal weight: 9.9990 chunk 1520 optimal weight: 10.0000 chunk 1253 optimal weight: 9.9990 chunk 1395 optimal weight: 10.0000 chunk 479 optimal weight: 40.0000 chunk 1129 optimal weight: 10.0000 overall best weight: 7.6000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 16 ASN A1 32 ASN A1 170 ASN A1 178 GLN A2 48 GLN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 206 HIS A2 356 HIS ** A2 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 HIS A5 31 ASN A8 55 GLN A8 130 HIS ** A9 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS ** AE 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 191 ASN AE 354 HIS AF 56 HIS AF 80 GLN AF 83 HIS AF 147 ASN ** AF 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 311 GLN AF 377 ASN AI 18 HIS AI 67 ASN AI 96 ASN AI 120 ASN AI 142 GLN ** AJ 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 GLN AK 105 GLN AK 208 GLN AK 221 HIS ** AK 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AP 24 HIS AP 81 HIS AP 346 HIS AR 140 ASN AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 242 HIS ** AT 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 10 HIS ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 16 HIS ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 74 HIS AY 77 HIS AY 168 HIS AY 287 GLN Ab 84 ASN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 153 ASN ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 78 ASN Ad 276 HIS Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 60 GLN ** Af 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 20 ASN ** Aj 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 129 GLN ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 44 ASN Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 54 GLN Ao 70 HIS Ao 113 GLN Ao 139 GLN Ap 55 HIS Ap 154 HIS At 148 GLN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN BA 380 ASN BA 490 ASN ** BA 502 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 585 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 798 HIS BB 240 HIS BC 71 GLN BC 131 GLN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 228 HIS BC 338 HIS BE 388 GLN BF 148 HIS BF 164 HIS BG 35 GLN BG 293 HIS ** BG 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 347 GLN ** BH 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 245 ASN BJ 208 ASN BJ 312 GLN BJ 333 ASN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BL 226 HIS ** BL 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 255 HIS BM 89 HIS BM 189 HIS BM 206 ASN ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BN 81 HIS ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 207 ASN ** BP 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 134 HIS BP 143 GLN BQ 28 ASN ** BR 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 114 GLN ** BS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 160 HIS BV 110 ASN BV 136 GLN ** BX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 36 HIS ** Bb 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 65 ASN Bd 97 GLN ** Bd 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 70 HIS Bf 89 HIS ** Bf 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 54 HIS Bg 85 GLN Total number of N/Q/H flips: 99 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8397 moved from start: 0.3595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.012 0.197 138322 Z= 0.771 Angle : 0.955 14.166 190159 Z= 0.492 Chirality : 0.056 0.348 20850 Planarity : 0.008 0.124 22624 Dihedral : 13.824 178.293 24573 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 16.53 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.65 % Favored : 94.20 % Rotamer Outliers : 4.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.35 % Twisted General : 0.12 % 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: 14660 helix: -0.56 (0.06), residues: 5917 sheet: -0.79 (0.14), residues: 1160 loop : -1.47 (0.07), residues: 7583 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 584 poor density : 1961 time to evaluate : 11.193 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 584 outliers final: 341 residues processed: 2367 average time/residue: 1.2407 time to fit residues: 5125.8666 Evaluate side-chains 2146 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1805 time to evaluate : 11.463 Switching outliers to nearest non-outliers outliers start: 341 outliers final: 0 residues processed: 341 average time/residue: 1.0516 time to fit residues: 688.1063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1390 optimal weight: 1.9990 chunk 1058 optimal weight: 1.9990 chunk 730 optimal weight: 30.0000 chunk 155 optimal weight: 4.9990 chunk 671 optimal weight: 0.6980 chunk 945 optimal weight: 2.9990 chunk 1412 optimal weight: 7.9990 chunk 1495 optimal weight: 2.9990 chunk 737 optimal weight: 0.9990 chunk 1338 optimal weight: 0.7980 chunk 402 optimal weight: 4.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 119 GLN A1 170 ASN A2 48 GLN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 207 GLN A2 412 ASN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS AE 156 ASN AE 354 HIS AF 296 ASN AF 311 GLN AF 378 GLN AI 142 GLN AJ 79 GLN AK 105 GLN ** AK 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AN 106 GLN AP 76 GLN AP 131 ASN ** AP 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 18 ASN ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 86 ASN ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 84 ASN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 58 GLN Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 23 HIS ** Aj 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 44 ASN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 132 HIS Ap 154 HIS Av 34 GLN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 107 GLN ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 502 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BA 734 HIS ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 82 HIS BB 242 GLN BB 394 GLN ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 179 GLN ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 279 HIS BF 245 ASN ** BF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BG 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 303 GLN ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 208 ASN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 226 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BM 113 ASN BM 206 ASN ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 37 ASN ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 59 GLN BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 194 HIS ** BS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 33 ASN BW 79 HIS BX 120 ASN ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 25 GLN Ba 115 HIS Bb 94 GLN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 30 GLN ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 125 GLN Bf 104 ASN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.3690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.106 138322 Z= 0.224 Angle : 0.657 11.055 190159 Z= 0.338 Chirality : 0.043 0.252 20850 Planarity : 0.005 0.106 22624 Dihedral : 13.355 179.428 24573 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 13.35 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.89 % Favored : 95.00 % Rotamer Outliers : 2.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.05 % 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: 14660 helix: 0.13 (0.07), residues: 5875 sheet: -0.54 (0.14), residues: 1152 loop : -1.20 (0.07), residues: 7633 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2426 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 2135 time to evaluate : 11.389 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 291 outliers final: 112 residues processed: 2316 average time/residue: 1.2437 time to fit residues: 5024.2829 Evaluate side-chains 2013 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1901 time to evaluate : 11.539 Switching outliers to nearest non-outliers outliers start: 112 outliers final: 0 residues processed: 112 average time/residue: 1.1248 time to fit residues: 248.8487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1245 optimal weight: 40.0000 chunk 848 optimal weight: 2.9990 chunk 21 optimal weight: 0.1980 chunk 1113 optimal weight: 4.9990 chunk 616 optimal weight: 0.4980 chunk 1276 optimal weight: 5.9990 chunk 1033 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 763 optimal weight: 10.0000 chunk 1342 optimal weight: 7.9990 chunk 377 optimal weight: 0.4980 overall best weight: 1.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 121 GLN A1 170 ASN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN ** A9 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS AE 354 HIS AF 311 GLN AI 142 GLN AJ 79 GLN AK 105 GLN ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 269 GLN Ab 84 ASN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN ** Af 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 23 HIS Aj 77 GLN Aj 175 HIS Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 78 HIS ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 502 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 12 GLN BF 245 ASN BG 35 GLN ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 102 ASN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 216 HIS BJ 272 HIS BJ 312 GLN BK 383 HIS ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BL 226 HIS ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 55 ASN ** BX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 162 ASN ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 98 GLN Bd 120 ASN Bd 123 ASN Bg 63 GLN Bg 77 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.3871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.106 138322 Z= 0.251 Angle : 0.641 13.611 190159 Z= 0.328 Chirality : 0.043 0.256 20850 Planarity : 0.005 0.103 22624 Dihedral : 13.148 179.230 24573 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 13.21 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.40 % Favored : 94.51 % Rotamer Outliers : 2.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.05 % 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: -0.65 (0.07), residues: 14660 helix: 0.43 (0.07), residues: 5894 sheet: -0.54 (0.14), residues: 1174 loop : -1.08 (0.07), residues: 7592 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2292 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 1983 time to evaluate : 12.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 309 outliers final: 153 residues processed: 2176 average time/residue: 1.2698 time to fit residues: 4836.9200 Evaluate side-chains 2021 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1868 time to evaluate : 11.430 Switching outliers to nearest non-outliers outliers start: 153 outliers final: 0 residues processed: 153 average time/residue: 1.1017 time to fit residues: 328.6610 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 503 optimal weight: 0.9980 chunk 1346 optimal weight: 9.9990 chunk 295 optimal weight: 2.9990 chunk 877 optimal weight: 6.9990 chunk 369 optimal weight: 5.9990 chunk 1496 optimal weight: 4.9990 chunk 1242 optimal weight: 10.0000 chunk 693 optimal weight: 7.9990 chunk 124 optimal weight: 10.0000 chunk 495 optimal weight: 10.0000 chunk 785 optimal weight: 10.0000 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 174 ASN A1 170 ASN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS ** AE 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 GLN AK 105 GLN AK 230 GLN ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AP 15 HIS AP 131 ASN AR 114 GLN AR 204 HIS ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 211 GLN AX 162 GLN ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 269 GLN Ab 84 ASN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN Af 146 ASN ** Aj 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 44 ASN Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 132 HIS ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 529 GLN BA 576 ASN ** BA 585 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 394 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN BJ 266 GLN BJ 312 GLN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 214 ASN BR 114 GLN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 81 ASN ** BZ 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 107 GLN ** Bb 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 123 ASN ** Bg 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 77 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.4124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.132 138322 Z= 0.465 Angle : 0.738 12.670 190159 Z= 0.377 Chirality : 0.047 0.296 20850 Planarity : 0.006 0.108 22624 Dihedral : 13.244 179.671 24573 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 14.49 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.22 % Favored : 93.67 % Rotamer Outliers : 2.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.24 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.75 (0.07), residues: 14660 helix: 0.36 (0.07), residues: 5935 sheet: -0.65 (0.15), residues: 1164 loop : -1.15 (0.07), residues: 7561 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2142 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1870 time to evaluate : 11.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 272 outliers final: 157 residues processed: 2044 average time/residue: 1.2683 time to fit residues: 4541.7363 Evaluate side-chains 1941 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 1784 time to evaluate : 11.474 Switching outliers to nearest non-outliers outliers start: 157 outliers final: 0 residues processed: 157 average time/residue: 1.2061 time to fit residues: 366.6165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1443 optimal weight: 0.7980 chunk 168 optimal weight: 10.0000 chunk 852 optimal weight: 0.8980 chunk 1093 optimal weight: 0.7980 chunk 846 optimal weight: 0.8980 chunk 1259 optimal weight: 3.9990 chunk 835 optimal weight: 10.0000 chunk 1491 optimal weight: 6.9990 chunk 933 optimal weight: 0.9980 chunk 909 optimal weight: 4.9990 chunk 688 optimal weight: 5.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 170 ASN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS AF 80 GLN ** AI 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AK 105 GLN ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AP 346 HIS ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 269 GLN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 216 GLN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 104 HIS Af 142 ASN ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 23 HIS Al 44 ASN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 502 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 242 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN BH 99 GLN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN BJ 312 GLN BJ 333 ASN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 72 GLN BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 135 ASN ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 81 ASN BX 120 ASN ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 94 GLN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 123 ASN ** Bg 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.4218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.149 138322 Z= 0.188 Angle : 0.626 14.553 190159 Z= 0.319 Chirality : 0.042 0.317 20850 Planarity : 0.005 0.099 22624 Dihedral : 12.924 179.307 24573 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.19 % Favored : 94.73 % Rotamer Outliers : 1.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.07), residues: 14660 helix: 0.67 (0.07), residues: 5930 sheet: -0.49 (0.15), residues: 1159 loop : -1.00 (0.07), residues: 7571 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2271 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 2108 time to evaluate : 11.453 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 163 outliers final: 72 residues processed: 2200 average time/residue: 1.2630 time to fit residues: 4871.5506 Evaluate side-chains 1978 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 1906 time to evaluate : 11.116 Switching outliers to nearest non-outliers outliers start: 72 outliers final: 0 residues processed: 72 average time/residue: 1.1226 time to fit residues: 164.5010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 922 optimal weight: 8.9990 chunk 595 optimal weight: 9.9990 chunk 890 optimal weight: 10.0000 chunk 449 optimal weight: 5.9990 chunk 292 optimal weight: 0.9980 chunk 288 optimal weight: 3.9990 chunk 947 optimal weight: 40.0000 chunk 1015 optimal weight: 7.9990 chunk 737 optimal weight: 10.0000 chunk 138 optimal weight: 0.2980 chunk 1172 optimal weight: 40.0000 overall best weight: 3.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 121 GLN A0 174 ASN A3 144 GLN A4 147 ASN A8 116 GLN ** A9 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS AE 354 HIS ** AF 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 80 GLN AK 105 GLN ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 346 HIS AR 140 ASN ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 195 HIS AX 162 GLN ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 269 GLN ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 221 GLN Ae 48 ASN Ae 56 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 20 HIS ** Aj 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 132 HIS ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 576 ASN ** BA 585 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN BK 212 GLN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 82 GLN BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 73 HIS ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 75 HIS ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 123 ASN Bh 19 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.4340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.165 138322 Z= 0.416 Angle : 0.713 15.707 190159 Z= 0.364 Chirality : 0.046 0.312 20850 Planarity : 0.006 0.122 22624 Dihedral : 12.987 177.597 24573 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.17 % Favored : 93.72 % Rotamer Outliers : 1.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.24 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.07), residues: 14660 helix: 0.62 (0.07), residues: 5925 sheet: -0.65 (0.15), residues: 1182 loop : -1.04 (0.07), residues: 7553 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2055 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1866 time to evaluate : 11.361 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 189 outliers final: 120 residues processed: 1964 average time/residue: 1.3065 time to fit residues: 4506.1343 Evaluate side-chains 1934 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1814 time to evaluate : 11.378 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 0 residues processed: 120 average time/residue: 1.0799 time to fit residues: 259.7107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1356 optimal weight: 10.0000 chunk 1428 optimal weight: 0.7980 chunk 1303 optimal weight: 2.9990 chunk 1389 optimal weight: 3.9990 chunk 836 optimal weight: 2.9990 chunk 605 optimal weight: 0.7980 chunk 1091 optimal weight: 9.9990 chunk 426 optimal weight: 4.9990 chunk 1255 optimal weight: 8.9990 chunk 1314 optimal weight: 1.9990 chunk 1384 optimal weight: 0.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS ** AF 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 80 GLN AK 52 ASN ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 346 HIS AR 140 ASN ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 228 HIS ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 166 HIS BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 81 ASN BX 120 ASN ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 94 GLN ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 123 ASN Bg 27 ASN ** Bg 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 0.4414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.226 138322 Z= 0.226 Angle : 0.642 15.166 190159 Z= 0.327 Chirality : 0.042 0.309 20850 Planarity : 0.005 0.131 22624 Dihedral : 12.840 179.004 24573 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 13.40 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.53 % Favored : 94.39 % Rotamer Outliers : 0.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.04 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.07), residues: 14660 helix: 0.78 (0.07), residues: 5916 sheet: -0.54 (0.15), residues: 1149 loop : -0.98 (0.07), residues: 7595 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2055 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 1965 time to evaluate : 11.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 90 outliers final: 58 residues processed: 2005 average time/residue: 1.2485 time to fit residues: 4428.0410 Evaluate side-chains 1923 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 1865 time to evaluate : 11.357 Switching outliers to nearest non-outliers outliers start: 58 outliers final: 0 residues processed: 58 average time/residue: 1.1034 time to fit residues: 134.9919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 912 optimal weight: 0.9990 chunk 1469 optimal weight: 10.0000 chunk 896 optimal weight: 5.9990 chunk 697 optimal weight: 0.9990 chunk 1021 optimal weight: 0.0980 chunk 1541 optimal weight: 9.9990 chunk 1418 optimal weight: 1.9990 chunk 1227 optimal weight: 0.0370 chunk 127 optimal weight: 0.6980 chunk 947 optimal weight: 30.0000 chunk 752 optimal weight: 10.0000 overall best weight: 0.5662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A0 174 ASN A2 41 ASN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 147 ASN A6 36 ASN A8 116 GLN A9 102 HIS ** AE 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 296 ASN AF 311 GLN ** AI 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 131 ASN AP 346 HIS AU 96 GLN AV 109 HIS ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 80 ASN ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 132 HIS ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 713 HIS ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN BG 343 ASN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 134 GLN BI 113 HIS BJ 229 GLN BJ 272 HIS BK 298 HIS ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 72 GLN BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 110 ASN ** BW 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 123 ASN ** Bg 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.4536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.170 138322 Z= 0.184 Angle : 0.618 18.711 190159 Z= 0.315 Chirality : 0.041 0.410 20850 Planarity : 0.005 0.150 22624 Dihedral : 12.606 179.684 24573 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.41 % Favored : 94.52 % Rotamer Outliers : 0.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 0.93 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.07), residues: 14660 helix: 0.93 (0.07), residues: 5917 sheet: -0.44 (0.15), residues: 1157 loop : -0.92 (0.07), residues: 7586 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29320 Ramachandran restraints generated. 14660 Oldfield, 0 Emsley, 14660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2086 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 2032 time to evaluate : 11.407 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 54 outliers final: 29 residues processed: 2055 average time/residue: 1.2528 time to fit residues: 4514.9279 Evaluate side-chains 1914 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 1885 time to evaluate : 10.868 Switching outliers to nearest non-outliers outliers start: 29 outliers final: 0 residues processed: 29 average time/residue: 1.0318 time to fit residues: 71.3904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 974 optimal weight: 10.0000 chunk 1307 optimal weight: 0.4980 chunk 375 optimal weight: 6.9990 chunk 1131 optimal weight: 0.7980 chunk 181 optimal weight: 0.6980 chunk 341 optimal weight: 6.9990 chunk 1229 optimal weight: 10.0000 chunk 514 optimal weight: 0.7980 chunk 1262 optimal weight: 0.6980 chunk 155 optimal weight: 10.0000 chunk 226 optimal weight: 9.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A6 36 ASN A8 116 GLN ** AE 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AI 40 GLN ** AI 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 106 GLN ** AP 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 346 HIS AV 109 HIS ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 122 HIS Ab 137 HIS Ab 205 HIS ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 471 ASN ** Ad 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 148 GLN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 345 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 157 ASN BG 35 GLN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN BJ 312 GLN BK 114 HIS ** BL 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 207 ASN BP 214 ASN ** BR 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 81 ASN BX 120 ASN ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 123 ASN Bg 27 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.110670 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.090195 restraints weight = 280096.951| |-----------------------------------------------------------------------------| r_work (start): 0.3166 rms_B_bonded: 1.80 r_work: 0.3149 rms_B_bonded: 1.61 restraints_weight: 0.5000 r_work: 0.3135 rms_B_bonded: 1.63 restraints_weight: 0.2500 r_work: 0.3121 rms_B_bonded: 1.75 restraints_weight: 0.1250 r_work: 0.3105 rms_B_bonded: 1.94 restraints_weight: 0.0625 r_work: 0.3087 rms_B_bonded: 2.20 restraints_weight: 0.0312 r_work: 0.3065 rms_B_bonded: 2.55 restraints_weight: 0.0156 r_work: 0.3041 rms_B_bonded: 3.00 restraints_weight: 0.0078 r_work: 0.3011 rms_B_bonded: 3.57 restraints_weight: 0.0039 r_work: 0.2976 rms_B_bonded: 4.30 restraints_weight: 0.0020 r_work (final): 0.2976 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8553 moved from start: 0.4633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.399 138322 Z= 0.193 Angle : 0.620 20.284 190159 Z= 0.316 Chirality : 0.041 0.422 20850 Planarity : 0.005 0.159 22624 Dihedral : 12.503 179.961 24573 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.22 % Favored : 94.71 % Rotamer Outliers : 0.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 0.93 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.07), residues: 14660 helix: 1.00 (0.07), residues: 5920 sheet: -0.40 (0.15), residues: 1150 loop : -0.86 (0.07), residues: 7590 =============================================================================== Job complete usr+sys time: 64279.89 seconds wall clock time: 1093 minutes 33.40 seconds (65613.40 seconds total)